LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.49213 3.49213 3.49213 Created orthogonal box = (0 0 0) to (4.27697 2.46931 116.938) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70262 4.93861 6.04854 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 = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 2 1 30 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) = 4.383 | 4.383 | 4.383 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -384.40322 -384.40322 2778.5798 -764.69042 -764.69042 9865.1202 -384.40322 0 100 -384.83858 -384.83858 61.059533 70.614402 68.236415 44.32778 -384.83858 0 200 -384.84141 -384.84141 29.804797 -7.4653271 -18.386867 115.26659 -384.84141 0 300 -384.84253 -384.84253 37.100115 12.753244 8.2370041 90.310097 -384.84253 0 400 -384.84279 -384.84279 -3.8084685 -6.9598567 -4.6345622 0.16901336 -384.84279 0 500 -385.011 -385.011 972.75201 1073.484 846.24857 998.52348 -385.011 0 600 -385.13852 -385.13852 208.90139 -930.81251 1471.1435 86.373227 -385.13852 0 700 -385.16292 -385.16292 -100.92795 129.7147 -46.473437 -386.02511 -385.16292 0 800 -385.17647 -385.17647 88.919396 -12.509792 207.00317 72.264813 -385.17647 0 900 -385.18066 -385.18066 -62.91621 -79.993483 75.474877 -184.23002 -385.18066 0 1000 -385.18169 -385.18169 -138.10459 -112.13335 -193.69016 -108.49026 -385.18169 0 1100 -385.18559 -385.18559 -20.221122 13.421226 -34.121474 -39.963118 -385.18559 0 1200 -385.18566 -385.18566 -10.522341 -9.8278972 -8.7385949 -13.000531 -385.18566 0 1300 -385.18567 -385.18567 -2.6075825 -0.5154314 -4.1336246 -3.1736916 -385.18567 0 1400 -385.18567 -385.18567 0.69351326 0.42338373 1.0192878 0.63786822 -385.18567 0 1500 -385.18567 -385.18567 2.4419781 3.1808556 1.4172482 2.7278306 -385.18567 0 1600 -385.18567 -385.18567 -0.27384866 -0.49234564 1.9162698 -2.2454701 -385.18567 0 1700 -385.18567 -385.18567 -0.052142456 -0.02751483 -0.18210256 0.053190016 -385.18567 0 1800 -385.18567 -385.18567 -0.046269697 -0.074519808 -0.051585157 -0.012704125 -385.18567 0 1900 -385.18567 -385.18567 -0.01120375 0.0076490515 -0.027411544 -0.013848757 -385.18567 0 2000 -385.18567 -385.18567 -0.00015569679 -0.00032910038 -0.00015311597 1.5125976e-05 -385.18567 0 2100 -385.18567 -385.18567 -0.00051655365 -0.001042855 -0.00039892827 -0.00010787773 -385.18567 0 2200 -385.18567 -385.18567 0.00026795791 0.00027092281 0.00028704153 0.0002459094 -385.18567 0 2300 -385.18567 -385.18567 -2.2526827e-07 -2.8684783e-07 -1.5811805e-07 -2.3083893e-07 -385.18567 0 2387 -385.18567 -385.18567 -2.0236739e-08 -3.0704482e-08 -8.2290888e-08 5.2285152e-08 -385.18567 0 Loop time of 5.29834 on 1 procs for 2387 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 = -384.403223661 -385.185671675 -385.185671675 Force two-norm initial, final = 8.5179 8.16308e-11 Force max component initial, final = 7.60432 6.36038e-11 Final line search alpha, max atom move = 1 6.36038e-11 Iterations, force evaluations = 2387 4773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8627 | 3.8627 | 3.8627 | 0.0 | 72.90 Neigh | 0.84181 | 0.84181 | 0.84181 | 0.0 | 15.89 Comm | 0.13193 | 0.13193 | 0.13193 | 0.0 | 2.49 Output | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4613 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4505 ave 4505 max 4505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 Neighbor list builds = 921 Dangerous builds = 599 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 : 2387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2387 -385.14853 -385.14853 -119.43723 -2228.0235 2025.0269 -155.31519 -385.14853 0 2400 -385.15716 -385.15716 -8.4492331 -48.366093 -19.544914 42.563308 -385.15716 0 2500 -385.15858 -385.15858 77.123432 96.129544 54.284187 80.956566 -385.15858 0 2600 -385.15874 -385.15874 -14.201295 -22.413185 -9.2527531 -10.937948 -385.15874 0 2700 -385.15881 -385.15881 -6.0900167 -4.1231168 -5.1633499 -8.9835834 -385.15881 0 2800 -385.15886 -385.15886 -12.44422 -20.989616 -33.573313 17.230269 -385.15886 0 2900 -385.15888 -385.15888 -2.9569339 -5.887341 2.857644 -5.8411047 -385.15888 0 3000 -385.15889 -385.15889 1.279332 2.0075924 -1.2315481 3.0619518 -385.15889 0 3100 -385.15889 -385.15889 1.6211044 1.9262011 0.72466832 2.2124436 -385.15889 0 3200 -385.1589 -385.1589 -2.8083782 -1.0293958 -4.597988 -2.7977507 -385.1589 0 3300 -385.1589 -385.1589 -2.5690946 -4.3574454 -6.4349571 3.0851186 -385.1589 0 3400 -385.15891 -385.15891 -0.20531617 -0.40174167 0.016049041 -0.23025587 -385.15891 0 3500 -385.15891 -385.15891 0.072829825 0.099016556 0.32679858 -0.20732566 -385.15891 0 3600 -385.15891 -385.15891 0.036807564 0.068722463 0.033563908 0.0081363204 -385.15891 0 3700 -385.15891 -385.15891 0.024135819 0.029491574 0.0018039257 0.041111958 -385.15891 0 3744 -385.15891 -385.15891 0.025571188 0.041961261 -0.010528265 0.045280569 -385.15891 0 Loop time of 2.28925 on 1 procs for 1357 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.148532302 -385.158905573 -385.158905573 Force two-norm initial, final = 2.32686 4.87848e-05 Force max component initial, final = 1.71767 3.49045e-05 Final line search alpha, max atom move = 1 3.49045e-05 Iterations, force evaluations = 1357 2714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9746 | 1.9746 | 1.9746 | 0.0 | 86.26 Neigh | 0.072829 | 0.072829 | 0.072829 | 0.0 | 3.18 Comm | 0.05652 | 0.05652 | 0.05652 | 0.0 | 2.47 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.185 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 Neighbor list builds = 150 Dangerous builds = 86 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3744 -385.15891 -385.15891 0.025571188 0.041961261 -0.010528265 0.045280569 -385.15891 0 3800 -385.15891 -385.15891 -0.00025067075 -0.00067183179 -0.00049007087 0.0004098904 -385.15891 0 3893 -385.15891 -385.15891 9.5501234e-06 7.3917645e-06 5.6017462e-06 1.565686e-05 -385.15891 0 Loop time of 0.307922 on 1 procs for 149 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 = -385.158905573 -385.158905573 -385.158905573 Force two-norm initial, final = 4.85423e-05 2.95987e-08 Force max component initial, final = 3.49022e-05 1.20683e-08 Final line search alpha, max atom move = 1 1.20683e-08 Iterations, force evaluations = 149 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2569 | 0.2569 | 0.2569 | 0.0 | 83.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024259 | 0.024259 | 0.024259 | 0.0 | 7.88 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.05 Other | | 0.02659 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 3893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3893 -385.15244 -385.15244 15.251644 -263.11136 250.56954 58.296752 -385.15244 0 3900 -385.15254 -385.15254 10.648638 -3.0256083 17.226145 17.745376 -385.15254 0 4000 -385.15254 -385.15254 0.61096843 -0.023654998 0.94007429 0.91648599 -385.15254 0 4100 -385.15254 -385.15254 0.44588374 -0.033922282 0.9012793 0.47029421 -385.15254 0 4200 -385.15254 -385.15254 0.072372588 0.1550345 -0.014475177 0.076558438 -385.15254 0 4300 -385.15254 -385.15254 -0.0016330438 -0.00027714707 0.018538427 -0.023160411 -385.15254 0 4400 -385.15254 -385.15254 -0.00051097948 0.00078504498 -0.0004714995 -0.0018464839 -385.15254 0 4407 -385.15254 -385.15254 0.00050039346 0.0016213278 -0.0013343262 0.0012141788 -385.15254 0 Loop time of 1.03395 on 1 procs for 514 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 = -385.152440566 -385.152544437 -385.152544437 Force two-norm initial, final = 0.284473 1.87988e-06 Force max component initial, final = 0.202806 1.25018e-06 Final line search alpha, max atom move = 1 1.25018e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89518 | 0.89518 | 0.89518 | 0.0 | 86.58 Neigh | 0.0060005 | 0.0060005 | 0.0060005 | 0.0 | 0.58 Comm | 0.027103 | 0.027103 | 0.027103 | 0.0 | 2.62 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.05 Other | | 0.105 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 4407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4407 -385.13577 -385.13577 38.691678 -275.17294 244.17631 147.07166 -385.13577 0 4500 -385.13604 -385.13604 -0.60388714 -0.53244525 0.12284505 -1.4020612 -385.13604 0 4600 -385.13604 -385.13604 -0.59401221 -1.0552406 -0.42736989 -0.29942618 -385.13604 0 4700 -385.13604 -385.13604 -0.25073615 0.79673626 -2.6871861 1.1382414 -385.13604 0 4800 -385.13604 -385.13604 -0.21369271 -0.14081085 -0.23674264 -0.26352465 -385.13604 0 4900 -385.13604 -385.13604 -0.048094568 -0.089549371 0.031870039 -0.086604372 -385.13604 0 5000 -385.13604 -385.13604 0.029270633 0.073369364 -0.018819347 0.033261883 -385.13604 0 5100 -385.13604 -385.13604 0.010594527 -0.0094688462 0.012472516 0.028779912 -385.13604 0 5200 -385.13604 -385.13604 -8.8736896e-05 0.00016193028 -3.4706175e-05 -0.0003934348 -385.13604 0 5300 -385.13604 -385.13604 4.0630071e-05 1.6997854e-06 -2.5609447e-05 0.00014579988 -385.13604 0 5400 -385.13604 -385.13604 -1.8891263e-05 1.0472182e-05 -2.0818523e-05 -4.6327449e-05 -385.13604 0 5500 -385.13604 -385.13604 1.9710379e-06 2.9092595e-06 9.6859246e-07 2.0352618e-06 -385.13604 0 5544 -385.13604 -385.13604 -8.0232583e-09 -4.6337625e-09 -1.083034e-08 -8.605673e-09 -385.13604 0 Loop time of 2.08191 on 1 procs for 1137 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 = -385.135773083 -385.136040699 -385.136040699 Force two-norm initial, final = 0.309619 1.63497e-11 Force max component initial, final = 0.212108 8.34623e-12 Final line search alpha, max atom move = 1 8.34623e-12 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8278 | 1.8278 | 1.8278 | 0.0 | 87.80 Neigh | 0.018515 | 0.018515 | 0.018515 | 0.0 | 0.89 Comm | 0.079167 | 0.079167 | 0.079167 | 0.0 | 3.80 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 0.06 Other | | 0.1549 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5544 -385.11287 -385.11287 54.113492 -256.04228 225.77318 192.60957 -385.11287 0 5600 -385.11327 -385.11327 0.74372131 10.303907 3.515943 -11.588686 -385.11327 0 5700 -385.11328 -385.11328 -0.65407058 -1.0770059 -1.4915152 0.60630939 -385.11328 0 5800 -385.11328 -385.11328 -0.14295248 -0.10324128 -0.19040119 -0.13521498 -385.11328 0 5900 -385.11328 -385.11328 0.13280766 0.16543734 0.60725822 -0.37427258 -385.11328 0 6000 -385.11328 -385.11328 -0.0072551898 -0.030172979 0.0032385234 0.0051688865 -385.11328 0 6100 -385.11328 -385.11328 -7.7260677e-05 -0.00020404547 0.00016020284 -0.00018793941 -385.11328 0 6200 -385.11328 -385.11328 -6.7403972e-07 -6.2171626e-07 -1.0832604e-06 -3.171425e-07 -385.11328 0 6300 -385.11328 -385.11328 -1.9690138e-08 2.4829723e-07 2.2989409e-07 -5.3726173e-07 -385.11328 0 6343 -385.11328 -385.11328 -3.6592469e-09 -2.1761898e-08 1.5349449e-08 -4.5652913e-09 -385.11328 0 Loop time of 1.16755 on 1 procs for 799 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 = -385.112870163 -385.113278218 -385.113278218 Force two-norm initial, final = 0.309737 2.10219e-11 Force max component initial, final = 0.197372 1.67817e-11 Final line search alpha, max atom move = 1 1.67817e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0234 | 1.0234 | 1.0234 | 0.0 | 87.66 Neigh | 0.01266 | 0.01266 | 0.01266 | 0.0 | 1.08 Comm | 0.035695 | 0.035695 | 0.035695 | 0.0 | 3.06 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.08 Other | | 0.09461 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 6343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6343 -385.08722 -385.08722 79.332936 -184.44338 200.22575 222.21645 -385.08722 0 6400 -385.08767 -385.08767 -0.25647859 0.55896381 -1.6841606 0.35576104 -385.08767 0 6500 -385.08768 -385.08768 0.24812746 1.8538432 -0.096914654 -1.0125462 -385.08768 0 6600 -385.08768 -385.08768 -0.16801714 0.34724149 -0.24318009 -0.60811282 -385.08768 0 6700 -385.08768 -385.08768 -0.0011185052 -0.001532991 -0.00084625277 -0.00097627195 -385.08768 0 6800 -385.08768 -385.08768 5.3434404e-06 9.5990135e-06 1.7100567e-06 4.7212509e-06 -385.08768 0 6900 -385.08768 -385.08768 1.390785e-08 5.9857737e-09 1.3280204e-09 3.4409756e-08 -385.08768 0 6907 -385.08768 -385.08768 4.6607816e-09 1.3094703e-08 1.0695877e-08 -9.8082356e-09 -385.08768 0 Loop time of 0.937006 on 1 procs for 564 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.087219077 -385.087679405 -385.087679405 Force two-norm initial, final = 0.281395 2.96634e-11 Force max component initial, final = 0.171308 1.00979e-11 Final line search alpha, max atom move = 1 1.00979e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79202 | 0.79202 | 0.79202 | 0.0 | 84.53 Neigh | 0.037734 | 0.037734 | 0.037734 | 0.0 | 4.03 Comm | 0.020799 | 0.020799 | 0.020799 | 0.0 | 2.22 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.07 Other | | 0.08563 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 6907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6907 -385.0616 -385.0616 108.704 -83.250826 168.48161 240.88123 -385.0616 0 7000 -385.06204 -385.06204 -1.6192413 -4.1527648 -1.6088201 0.90386088 -385.06204 0 7100 -385.06205 -385.06205 -0.085516897 -0.51790476 0.025433185 0.23592088 -385.06205 0 7200 -385.06205 -385.06205 -0.0013217835 0.11059827 0.10658224 -0.22114587 -385.06205 0 7300 -385.06205 -385.06205 0.053686929 0.045610807 0.065316513 0.050133469 -385.06205 0 7400 -385.06205 -385.06205 -0.0013829892 -0.0038602501 -0.0057818233 0.0054931057 -385.06205 0 7500 -385.06205 -385.06205 -2.4588018e-05 8.6430446e-06 -3.7434241e-05 -4.4972858e-05 -385.06205 0 7600 -385.06205 -385.06205 4.1173716e-05 3.3871482e-05 5.4523264e-05 3.5126401e-05 -385.06205 0 7700 -385.06205 -385.06205 3.7387874e-09 3.4093169e-09 7.1891994e-09 6.178458e-10 -385.06205 0 7770 -385.06205 -385.06205 -1.5170222e-09 -2.0030698e-09 3.5260513e-10 -2.9006018e-09 -385.06205 0 Loop time of 1.36875 on 1 procs for 863 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.061603359 -385.062045333 -385.062045333 Force two-norm initial, final = 0.247102 4.43119e-12 Force max component initial, final = 0.185711 2.23617e-12 Final line search alpha, max atom move = 1 2.23617e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2015 | 1.2015 | 1.2015 | 0.0 | 87.78 Neigh | 0.013225 | 0.013225 | 0.013225 | 0.0 | 0.97 Comm | 0.031961 | 0.031961 | 0.031961 | 0.0 | 2.34 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.08 Other | | 0.1208 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 7770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7770 -385.03855 -385.03855 123.23082 -0.96981538 129.4483 241.21397 -385.03855 0 7800 -385.0389 -385.0389 1.5317271 -2.7686973 3.7732331 3.5906456 -385.0389 0 7900 -385.03892 -385.03892 0.49220997 -0.95396838 -0.75010251 3.1807008 -385.03892 0 8000 -385.03892 -385.03892 -0.20292242 0.089599086 -0.46482401 -0.23354233 -385.03892 0 8100 -385.03892 -385.03892 -0.25559724 0.088620174 -0.49134776 -0.36406412 -385.03892 0 8200 -385.03892 -385.03892 -0.1098979 -0.19122445 -0.038024656 -0.10044459 -385.03892 0 8289 -385.03892 -385.03892 0.025577147 0.042274354 0.017346346 0.017110741 -385.03892 0 Loop time of 0.920983 on 1 procs for 519 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.038549642 -385.03892182 -385.03892182 Force two-norm initial, final = 0.220973 3.7825e-05 Force max component initial, final = 0.185986 3.26005e-05 Final line search alpha, max atom move = 1 3.26005e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75026 | 0.75026 | 0.75026 | 0.0 | 81.46 Neigh | 0.039871 | 0.039871 | 0.039871 | 0.0 | 4.33 Comm | 0.036197 | 0.036197 | 0.036197 | 0.0 | 3.93 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.07 Other | | 0.09394 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8289 -385.02067 -385.02067 109.10657 34.692658 84.008423 208.61863 -385.02067 0 8300 -385.02085 -385.02085 -16.331708 -14.890581 -6.204628 -27.899916 -385.02085 0 8400 -385.02089 -385.02089 -1.134973 -0.17318178 -0.0065950982 -3.2251423 -385.02089 0 8500 -385.02089 -385.02089 0.075811358 1.2059566 -0.77931991 -0.19920262 -385.02089 0 8600 -385.02089 -385.02089 -0.017230074 0.0093535918 -0.037137917 -0.023905898 -385.02089 0 8700 -385.02089 -385.02089 1.337671e-05 0.00017308853 -0.00031593701 0.0001829786 -385.02089 0 8800 -385.02089 -385.02089 9.1257469e-08 8.4998307e-08 8.65483e-08 1.022258e-07 -385.02089 0 8900 -385.02089 -385.02089 1.384795e-09 1.7220936e-09 1.1738494e-09 1.2584419e-09 -385.02089 0 8901 -385.02089 -385.02089 -2.3872359e-09 -2.0376297e-09 -2.1437213e-09 -2.9803568e-09 -385.02089 0 Loop time of 1.08525 on 1 procs for 612 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 = -385.020665298 -385.020890866 -385.020890866 Force two-norm initial, final = 0.181895 3.99032e-12 Force max component initial, final = 0.160873 2.29824e-12 Final line search alpha, max atom move = 1 2.29824e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95588 | 0.95588 | 0.95588 | 0.0 | 88.08 Neigh | 0.0079732 | 0.0079732 | 0.0079732 | 0.0 | 0.73 Comm | 0.021366 | 0.021366 | 0.021366 | 0.0 | 1.97 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.07 Other | | 0.09912 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 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 : 8901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8901 -385.01023 -385.01023 69.851105 38.005564 33.478822 138.06893 -385.01023 0 9000 -385.0103 -385.0103 3.2359329 1.8025871 4.8179942 3.0872174 -385.0103 0 9100 -385.0103 -385.0103 -0.75243669 -0.54718122 -0.72925943 -0.98086941 -385.0103 0 9200 -385.0103 -385.0103 -0.37566967 -0.36519537 -0.58343845 -0.1783752 -385.0103 0 9300 -385.0103 -385.0103 -0.00087182742 -0.025629603 0.017375041 0.0056390794 -385.0103 0 9400 -385.0103 -385.0103 0.054852397 0.074458237 0.043888772 0.046210183 -385.0103 0 9487 -385.0103 -385.0103 -0.0011805361 -0.00037539678 -0.003243755 7.7543381e-05 -385.0103 0 Loop time of 1.18537 on 1 procs for 586 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 = -385.010226464 -385.010299871 -385.010299871 Force two-norm initial, final = 0.11609 5.83929e-06 Force max component initial, final = 0.106482 2.50191e-06 Final line search alpha, max atom move = 1 2.50191e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0269 | 1.0269 | 1.0269 | 0.0 | 86.63 Neigh | 0.010953 | 0.010953 | 0.010953 | 0.0 | 0.92 Comm | 0.037694 | 0.037694 | 0.037694 | 0.0 | 3.18 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.06 Other | | 0.109 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 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 : 9487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9487 -385.00831 -385.00831 14.117811 26.072941 -19.742435 36.022928 -385.00831 0 9500 -385.00832 -385.00832 -2.1013224 -1.429385 -4.1476639 -0.72691841 -385.00832 0 9600 -385.00832 -385.00832 -0.17419649 -2.3193992 0.86051575 0.93629395 -385.00832 0 9700 -385.00832 -385.00832 -0.04051386 -0.01084365 -0.049086276 -0.061611652 -385.00832 0 9800 -385.00832 -385.00832 0.00019948331 -6.4317408e-05 -0.0021518008 0.0028145682 -385.00832 0 9900 -385.00832 -385.00832 1.8021015e-05 -0.00015358005 0.00021436791 -6.7248172e-06 -385.00832 0 9910 -385.00832 -385.00832 -5.4027218e-05 0.00019252162 -0.00027831257 -7.6290708e-05 -385.00832 0 Loop time of 0.746954 on 1 procs for 423 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.008312997 -385.008323658 -385.008323658 Force two-norm initial, final = 0.0388878 2.76399e-07 Force max component initial, final = 0.0277835 2.14666e-07 Final line search alpha, max atom move = 1 2.14666e-07 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61215 | 0.61215 | 0.61215 | 0.0 | 81.95 Neigh | 0.0035009 | 0.0035009 | 0.0035009 | 0.0 | 0.47 Comm | 0.01528 | 0.01528 | 0.01528 | 0.0 | 2.05 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.07 Other | | 0.1154 | | | 15.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 9910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9910 -385.01433 -385.01433 -53.127394 -3.0956191 -72.492007 -83.794555 -385.01433 0 10000 -385.01441 -385.01441 1.2630454 4.8176906 -5.0975897 4.0690354 -385.01441 0 10100 -385.01441 -385.01441 0.35901053 -0.17273913 0.69416995 0.55560077 -385.01441 0 10200 -385.01441 -385.01441 -0.37876723 -0.31140256 -0.50677922 -0.31811991 -385.01441 0 10300 -385.01441 -385.01441 -0.004011361 -0.0061208091 -0.0022971079 -0.0036161658 -385.01441 0 10400 -385.01441 -385.01441 -9.0841677e-05 0.00017565638 -0.00039294778 -5.5233625e-05 -385.01441 0 10500 -385.01441 -385.01441 -7.0956031e-07 -2.1389604e-06 -4.7351537e-07 4.8379481e-07 -385.01441 0 10600 -385.01441 -385.01441 -5.3463009e-08 -2.8856759e-08 -5.4072367e-08 -7.7459903e-08 -385.01441 0 10619 -385.01441 -385.01441 -1.6630328e-09 3.4543263e-09 6.4984941e-10 -9.093274e-09 -385.01441 0 Loop time of 0.979063 on 1 procs for 709 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 = -385.014326206 -385.014414746 -385.014414746 Force two-norm initial, final = 0.0917662 1.12515e-11 Force max component initial, final = 0.0646294 7.0134e-12 Final line search alpha, max atom move = 1 7.0134e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88275 | 0.88275 | 0.88275 | 0.0 | 90.16 Neigh | 0.007226 | 0.007226 | 0.007226 | 0.0 | 0.74 Comm | 0.021144 | 0.021144 | 0.021144 | 0.0 | 2.16 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.07 Other | | 0.06711 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 10619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10619 -385.02663 -385.02663 -120.16783 -22.485343 -124.56608 -213.45206 -385.02663 0 10700 -385.02695 -385.02695 -3.0844211 3.6760343 7.6080295 -20.537327 -385.02695 0 10800 -385.02695 -385.02695 0.47513575 0.49747333 0.46600215 0.46193176 -385.02695 0 10900 -385.02695 -385.02695 0.29793495 0.13831458 0.3181775 0.43731276 -385.02695 0 11000 -385.02695 -385.02695 0.13150985 0.16369113 0.059763893 0.17107452 -385.02695 0 11100 -385.02695 -385.02695 0.025941996 0.048851294 -0.010210545 0.039185238 -385.02695 0 11200 -385.02695 -385.02695 0.057826484 0.082867874 0.0159012 0.074710379 -385.02695 0 11300 -385.02695 -385.02695 0.0061198792 0.0081384783 0.0043249622 0.0058961973 -385.02695 0 11393 -385.02695 -385.02695 0.00060784509 -0.0055552591 0.0043731755 0.0030056188 -385.02695 0 Loop time of 1.06727 on 1 procs for 774 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 = -385.026633593 -385.026954709 -385.026954709 Force two-norm initial, final = 0.200097 5.98462e-06 Force max component initial, final = 0.164623 4.28379e-06 Final line search alpha, max atom move = 1 4.28379e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92381 | 0.92381 | 0.92381 | 0.0 | 86.56 Neigh | 0.016288 | 0.016288 | 0.016288 | 0.0 | 1.53 Comm | 0.02435 | 0.02435 | 0.02435 | 0.0 | 2.28 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.07 Other | | 0.1019 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22458 ave 22458 max 22458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22458 Ave neighs/atom = 193.603 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11393 -385.04366 -385.04366 -158.29739 7.7843961 -169.36433 -313.31223 -385.04366 0 11400 -385.04405 -385.04405 -9.801993 -29.914382 -21.973221 22.481624 -385.04405 0 11500 -385.04426 -385.04426 1.5131279 0.66619256 2.9977642 0.87542696 -385.04426 0 11600 -385.04426 -385.04426 0.35316407 0.52670661 0.12362251 0.4091631 -385.04426 0 11700 -385.04426 -385.04426 0.26401585 0.14085207 0.40371891 0.24747656 -385.04426 0 11800 -385.04426 -385.04426 -0.057808987 -0.045115758 -0.059838484 -0.068472721 -385.04426 0 11900 -385.04426 -385.04426 0.013222824 0.047756367 0.05363168 -0.061719576 -385.04426 0 12000 -385.04426 -385.04426 -0.0012829802 -0.044728758 -0.0082750007 0.049154818 -385.04426 0 12100 -385.04426 -385.04426 -0.0009681086 -0.0028311728 -0.0019827708 0.0019096178 -385.04426 0 12200 -385.04426 -385.04426 -0.00033968135 -1.6629667e-05 -0.00012406222 -0.00087835217 -385.04426 0 12300 -385.04426 -385.04426 -3.3025887e-07 -8.102248e-09 -5.475617e-07 -4.3511265e-07 -385.04426 0 12400 -385.04426 -385.04426 -7.0089396e-10 1.5039143e-08 -5.3870997e-09 -1.1754725e-08 -385.04426 0 12423 -385.04426 -385.04426 -1.0692131e-09 -2.8772982e-09 -1.8567727e-09 1.5264315e-09 -385.04426 0 Loop time of 1.71964 on 1 procs for 1030 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 = -385.043660835 -385.044261846 -385.044261846 Force two-norm initial, final = 0.2848 4.46746e-12 Force max component initial, final = 0.241606 2.21824e-12 Final line search alpha, max atom move = 1 2.21824e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4157 | 1.4157 | 1.4157 | 0.0 | 82.33 Neigh | 0.074768 | 0.074768 | 0.074768 | 0.0 | 4.35 Comm | 0.048809 | 0.048809 | 0.048809 | 0.0 | 2.84 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0011103 | 0.0011103 | 0.0011103 | 0.0 | 0.06 Other | | 0.179 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 32 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 : 12423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12423 -385.06383 -385.06383 -164.47041 84.634952 -209.79424 -368.25195 -385.06383 0 12500 -385.06459 -385.06459 -10.269448 14.763523 -37.039865 -8.5320027 -385.06459 0 12600 -385.0646 -385.0646 -0.18523079 0.34407143 -3.1592098 2.259446 -385.0646 0 12700 -385.0646 -385.0646 -1.38157 -1.3875373 -2.6437874 -0.11338523 -385.0646 0 12800 -385.0646 -385.0646 -0.015760383 -0.097594048 0.31854697 -0.26823407 -385.0646 0 12867 -385.0646 -385.0646 -0.025583316 -0.020007713 -0.089269271 0.032527035 -385.0646 0 Loop time of 0.628078 on 1 procs for 444 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 = -385.063831818 -385.06460334 -385.06460334 Force two-norm initial, final = 0.343607 7.51183e-05 Force max component initial, final = 0.283923 6.88207e-05 Final line search alpha, max atom move = 1 6.88207e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49439 | 0.49439 | 0.49439 | 0.0 | 78.71 Neigh | 0.06523 | 0.06523 | 0.06523 | 0.0 | 10.39 Comm | 0.020555 | 0.020555 | 0.020555 | 0.0 | 3.27 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.07 Other | | 0.04737 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 12867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12867 -385.08473 -385.08473 -139.933 172.83495 -240.32488 -352.30906 -385.08473 0 12900 -385.0854 -385.0854 -6.8494693 -5.2061485 -1.8417121 -13.500547 -385.0854 0 13000 -385.08547 -385.08547 -0.11548385 1.0096825 -4.5630116 3.2068776 -385.08547 0 13100 -385.08547 -385.08547 0.56441687 1.5885379 -0.14135404 0.24606676 -385.08547 0 13200 -385.08547 -385.08547 0.41705111 0.29611787 0.37208303 0.58295244 -385.08547 0 13300 -385.08547 -385.08547 -0.15251544 -0.042156819 -0.14268476 -0.27270473 -385.08547 0 13400 -385.08547 -385.08547 -0.0080992365 -0.056108788 0.02953864 0.0022724384 -385.08547 0 13500 -385.08547 -385.08547 -1.0637127e-05 3.9550989e-06 -4.1628624e-05 5.7621425e-06 -385.08547 0 13600 -385.08547 -385.08547 2.1106687e-07 -3.3690661e-06 4.1325763e-06 -1.3030961e-07 -385.08547 0 13674 -385.08547 -385.08547 -5.6840455e-10 -7.2660095e-08 -4.6360636e-08 1.1731552e-07 -385.08547 0 Loop time of 1.31357 on 1 procs for 807 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 = -385.084729508 -385.085472579 -385.085472579 Force two-norm initial, final = 0.363502 1.14067e-10 Force max component initial, final = 0.271583 9.04436e-11 Final line search alpha, max atom move = 1 9.04436e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0876 | 1.0876 | 1.0876 | 0.0 | 82.80 Neigh | 0.035589 | 0.035589 | 0.035589 | 0.0 | 2.71 Comm | 0.058053 | 0.058053 | 0.058053 | 0.0 | 4.42 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.07 Other | | 0.1312 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13674 -385.10254 -385.10254 -102.85346 236.48496 -265.26247 -279.78287 -385.10254 0 13700 -385.10297 -385.10297 -23.59193 -12.350055 -20.737494 -37.688242 -385.10297 0 13800 -385.10304 -385.10304 -0.53280642 6.3244651 -1.7665622 -6.1563221 -385.10304 0 13900 -385.10305 -385.10305 -1.8905162 -1.1614373 -4.823674 0.31356279 -385.10305 0 14000 -385.10305 -385.10305 -0.0090911059 -0.016142581 -0.10531191 0.094181172 -385.10305 0 14100 -385.10305 -385.10305 -0.0028920377 -0.00079683963 -0.0017612127 -0.0061180608 -385.10305 0 14200 -385.10305 -385.10305 -5.780553e-05 -2.5084618e-05 -3.2032149e-05 -0.00011629982 -385.10305 0 14300 -385.10305 -385.10305 -2.684614e-07 -2.1789326e-06 1.0003946e-06 3.7315377e-07 -385.10305 0 14400 -385.10305 -385.10305 -3.3828373e-08 4.008755e-08 -1.07056e-07 -3.4516669e-08 -385.10305 0 14403 -385.10305 -385.10305 6.6997319e-08 2.316575e-08 6.1291337e-08 1.1653487e-07 -385.10305 0 Loop time of 1.24635 on 1 procs for 729 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 = -385.102539626 -385.103045354 -385.103045354 Force two-norm initial, final = 0.354506 1.08832e-10 Force max component initial, final = 0.215639 8.98262e-11 Final line search alpha, max atom move = 1 8.98262e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0729 | 1.0729 | 1.0729 | 0.0 | 86.09 Neigh | 0.034301 | 0.034301 | 0.034301 | 0.0 | 2.75 Comm | 0.037787 | 0.037787 | 0.037787 | 0.0 | 3.03 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.06 Other | | 0.1004 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22502 ave 22502 max 22502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22502 Ave neighs/atom = 193.983 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14403 -385.11228 -385.11228 -49.441547 269.19263 -277.2153 -140.30198 -385.11228 0 14500 -385.11248 -385.11248 -1.0928177 -1.2846252 1.9284939 -3.9223218 -385.11248 0 14600 -385.11248 -385.11248 -0.14056968 -0.35356903 -0.42680498 0.35866496 -385.11248 0 14700 -385.11248 -385.11248 0.028156395 0.080826319 0.022746559 -0.019103693 -385.11248 0 14800 -385.11248 -385.11248 0.0036049948 0.0035961628 0.0035394492 0.0036793725 -385.11248 0 14900 -385.11248 -385.11248 -1.951689e-05 0.00013939084 -5.6665212e-05 -0.0001412763 -385.11248 0 15000 -385.11248 -385.11248 -5.8010761e-07 -1.2223846e-07 -1.1011882e-06 -5.1689613e-07 -385.11248 0 15048 -385.11248 -385.11248 -1.6836712e-10 -4.5603259e-08 -1.6337132e-08 6.1435289e-08 -385.11248 0 Loop time of 1.26044 on 1 procs for 645 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 = -385.11228249 -385.112484176 -385.112484176 Force two-norm initial, final = 0.31869 6.2482e-11 Force max component initial, final = 0.213636 4.73472e-11 Final line search alpha, max atom move = 1 4.73472e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0866 | 1.0866 | 1.0866 | 0.0 | 86.21 Neigh | 0.0085082 | 0.0085082 | 0.0085082 | 0.0 | 0.68 Comm | 0.035372 | 0.035372 | 0.035372 | 0.0 | 2.81 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.07 Other | | 0.129 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22526 ave 22526 max 22526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22526 Ave neighs/atom = 194.19 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 : 15048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15048 -385.10905 -385.10905 17.626836 276.4599 -274.94193 51.362545 -385.10905 0 15100 -385.10917 -385.10917 5.4557863 12.45547 2.9125691 0.99932037 -385.10917 0 15200 -385.10917 -385.10917 0.78954401 0.40646844 0.11014161 1.852022 -385.10917 0 15300 -385.10917 -385.10917 0.10419468 -0.50584897 1.0331533 -0.21472024 -385.10917 0 15400 -385.10917 -385.10917 0.014165298 -0.40444448 0.18845358 0.2584868 -385.10917 0 15500 -385.10917 -385.10917 -0.00012227868 -0.0022528974 0.0002428183 0.0016432431 -385.10917 0 15600 -385.10917 -385.10917 -3.5979095e-06 -6.7805108e-06 -7.4449755e-07 -3.2687201e-06 -385.10917 0 15700 -385.10917 -385.10917 8.8073445e-08 4.4151522e-08 9.0203823e-08 1.2986499e-07 -385.10917 0 15750 -385.10917 -385.10917 -4.377174e-09 6.1102304e-10 -5.9907375e-09 -7.7518076e-09 -385.10917 0 Loop time of 1.2899 on 1 procs for 702 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 = -385.109050873 -385.10916799 -385.10916799 Force two-norm initial, final = 0.30367 1.36831e-11 Force max component initial, final = 0.213041 5.97337e-12 Final line search alpha, max atom move = 1 5.97337e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1065 | 1.1065 | 1.1065 | 0.0 | 85.79 Neigh | 0.0045667 | 0.0045667 | 0.0045667 | 0.0 | 0.35 Comm | 0.07199 | 0.07199 | 0.07199 | 0.0 | 5.58 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.06 Other | | 0.1058 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22526 ave 22526 max 22526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22526 Ave neighs/atom = 194.19 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 : 15750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15750 -385.0895 -385.0895 97.294381 260.66478 -254.76385 285.98221 -385.0895 0 15800 -385.09003 -385.09003 -57.335589 -74.504901 -48.230444 -49.27142 -385.09003 0 15900 -385.09006 -385.09006 0.72224847 -0.61202924 2.8344789 -0.055704271 -385.09006 0 16000 -385.09006 -385.09006 -4.3976349 -6.201761 -4.5413111 -2.4498325 -385.09006 0 16100 -385.09006 -385.09006 -0.05558868 -0.18467876 -0.0023998587 0.020312581 -385.09006 0 16200 -385.09006 -385.09006 -0.019243709 -0.010925444 -0.022224955 -0.024580726 -385.09006 0 16300 -385.09006 -385.09006 -0.044234363 -0.061028042 -0.032155662 -0.039519386 -385.09006 0 16332 -385.09006 -385.09006 -0.0027637669 -0.0030819903 -0.0048540838 -0.00035522653 -385.09006 0 Loop time of 1.36181 on 1 procs for 582 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 = -385.089496558 -385.090056616 -385.090056616 Force two-norm initial, final = 0.364092 8.88272e-06 Force max component initial, final = 0.220381 3.74232e-06 Final line search alpha, max atom move = 1 3.74232e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1722 | 1.1722 | 1.1722 | 0.0 | 86.08 Neigh | 0.018037 | 0.018037 | 0.018037 | 0.0 | 1.32 Comm | 0.019539 | 0.019539 | 0.019539 | 0.0 | 1.43 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.05 Other | | 0.1512 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22502 ave 22502 max 22502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22502 Ave neighs/atom = 193.983 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 : 16332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16332 -385.05311 -385.05311 183.34247 225.45113 -218.96881 543.54509 -385.05311 0 16400 -385.05481 -385.05481 9.6089027 4.6921816 8.9464684 15.188058 -385.05481 0 16500 -385.05485 -385.05485 2.8276181 3.4093017 -0.089160635 5.1627132 -385.05485 0 16600 -385.05485 -385.05485 -0.96061885 -1.1740282 -0.93466091 -0.77316747 -385.05485 0 16700 -385.05485 -385.05485 -0.038445424 -0.055864265 -0.020517718 -0.03895429 -385.05485 0 16800 -385.05485 -385.05485 -0.011063812 -0.011567837 -0.0080309952 -0.013592603 -385.05485 0 16900 -385.05485 -385.05485 -0.018819927 -0.018759749 -0.021111764 -0.016588268 -385.05485 0 17000 -385.05485 -385.05485 -0.011322596 -0.0074212221 -0.014699796 -0.01184677 -385.05485 0 17100 -385.05485 -385.05485 -0.0014059876 0.0052595581 -0.0092761142 -0.00020140667 -385.05485 0 17200 -385.05485 -385.05485 -3.4678514e-06 -4.1785961e-05 3.0154865e-05 1.2275413e-06 -385.05485 0 17251 -385.05485 -385.05485 4.3136784e-06 2.9150551e-06 5.3963097e-06 4.6296703e-06 -385.05485 0 Loop time of 1.87116 on 1 procs for 919 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 = -385.053105611 -385.054849998 -385.054849998 Force two-norm initial, final = 0.501972 6.73223e-09 Force max component initial, final = 0.4189 4.16097e-09 Final line search alpha, max atom move = 1 4.16097e-09 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5676 | 1.5676 | 1.5676 | 0.0 | 83.78 Neigh | 0.055999 | 0.055999 | 0.055999 | 0.0 | 2.99 Comm | 0.081341 | 0.081341 | 0.081341 | 0.0 | 4.35 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.06 Other | | 0.1649 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 17251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17251 -385.0028 -385.0028 251.84325 169.91985 -173.3301 758.94 -385.0028 0 17300 -385.00591 -385.00591 -14.23562 -43.791889 -30.487302 31.572332 -385.00591 0 17400 -385.00607 -385.00607 -0.50691834 4.9087776 -10.670941 4.2414084 -385.00607 0 17500 -385.00608 -385.00608 0.15487036 3.9504705 -0.53761866 -2.9482408 -385.00608 0 17600 -385.00608 -385.00608 -0.34745391 -0.27155902 -0.12762975 -0.64317296 -385.00608 0 17700 -385.00608 -385.00608 0.11214187 0.09950551 0.28781243 -0.050892347 -385.00608 0 17800 -385.00608 -385.00608 0.015502778 0.02400504 -0.0033761875 0.025879481 -385.00608 0 17900 -385.00608 -385.00608 0.0026884814 0.00084264285 0.0052201307 0.0020026707 -385.00608 0 18000 -385.00608 -385.00608 -6.5093128e-05 0.004724194 0.00028099502 -0.0052004684 -385.00608 0 18100 -385.00608 -385.00608 -1.4854709e-08 -1.3905382e-06 8.5047329e-07 4.9550076e-07 -385.00608 0 18200 -385.00608 -385.00608 5.1112723e-09 4.5497634e-09 4.2383533e-09 6.5457001e-09 -385.00608 0 18256 -385.00608 -385.00608 -2.2244707e-10 2.1644514e-09 1.4633573e-09 -4.2951499e-09 -385.00608 0 Loop time of 2.08356 on 1 procs for 1005 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 = -385.00279879 -385.006077316 -385.006077316 Force two-norm initial, final = 0.642079 4.26038e-12 Force max component initial, final = 0.585019 3.30994e-12 Final line search alpha, max atom move = 1 3.30994e-12 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7968 | 1.7968 | 1.7968 | 0.0 | 86.24 Neigh | 0.03599 | 0.03599 | 0.03599 | 0.0 | 1.73 Comm | 0.078716 | 0.078716 | 0.078716 | 0.0 | 3.78 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0011547 | 0.0011547 | 0.0011547 | 0.0 | 0.06 Other | | 0.1707 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 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 : 18256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18256 -384.94319 -384.94319 296.00496 104.48567 -121.95993 905.48913 -384.94319 0 18300 -384.94758 -384.94758 -2.5072055 4.3311833 -3.0037946 -8.8490052 -384.94758 0 18400 -384.94778 -384.94778 -0.37390848 0.77230504 -2.5805449 0.68651444 -384.94778 0 18500 -384.94778 -384.94778 -0.26180226 0.07667896 -0.001652692 -0.86043306 -384.94778 0 18600 -384.94778 -384.94778 0.34280931 0.28065809 0.053660148 0.69410969 -384.94778 0 18700 -384.94778 -384.94778 -0.025908528 -0.016838942 -0.045390648 -0.015495995 -384.94778 0 18800 -384.94778 -384.94778 0.0014514292 0.0017381307 0.0018181543 0.00079800245 -384.94778 0 18875 -384.94778 -384.94778 -0.0004436268 0.00025832906 -0.00014180154 -0.0014474079 -384.94778 0 Loop time of 0.736241 on 1 procs for 619 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.943191172 -384.94778487 -384.94778487 Force two-norm initial, final = 0.744951 1.16861e-06 Force max component initial, final = 0.698178 1.11569e-06 Final line search alpha, max atom move = 1 1.11569e-06 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61023 | 0.61023 | 0.61023 | 0.0 | 82.88 Neigh | 0.034799 | 0.034799 | 0.034799 | 0.0 | 4.73 Comm | 0.020507 | 0.020507 | 0.020507 | 0.0 | 2.79 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.08 Other | | 0.06997 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 65 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18875 -384.87861 -384.87861 305.73235 32.839206 -73.415138 957.77299 -384.87861 0 18900 -384.8835 -384.8835 -15.658786 51.458905 43.99125 -142.42651 -384.8835 0 19000 -384.88382 -384.88382 -2.7521246 -7.2521454 -1.6603606 0.65613227 -384.88382 0 19100 -384.88383 -384.88383 -0.78136829 1.5698497 2.5369924 -6.450947 -384.88383 0 19200 -384.88383 -384.88383 0.73659234 0.99594744 0.12443138 1.0893982 -384.88383 0 19300 -384.88383 -384.88383 -0.08627126 -0.23101283 -0.0021576359 -0.025643318 -384.88383 0 19400 -384.88383 -384.88383 -0.093777601 0.013744371 -0.067498819 -0.22757836 -384.88383 0 19500 -384.88383 -384.88383 -0.072806069 0.0021980305 -0.049982979 -0.17063326 -384.88383 0 19600 -384.88383 -384.88383 -0.017899564 -0.0078000318 -0.026403071 -0.019495591 -384.88383 0 19700 -384.88383 -384.88383 -0.0013283955 -0.0013166252 -0.00077904544 -0.0018895159 -384.88383 0 19800 -384.88383 -384.88383 -7.2787964e-05 -1.7245438e-05 -7.1388341e-05 -0.00012973011 -384.88383 0 19838 -384.88383 -384.88383 -0.00024412866 -0.00038340995 -0.00041242266 6.3446623e-05 -384.88383 0 Loop time of 1.55415 on 1 procs for 963 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 = -384.878607266 -384.883827866 -384.883827866 Force two-norm initial, final = 0.782648 4.39371e-07 Force max component initial, final = 0.738729 3.18227e-07 Final line search alpha, max atom move = 1 3.18227e-07 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3369 | 1.3369 | 1.3369 | 0.0 | 86.02 Neigh | 0.057487 | 0.057487 | 0.057487 | 0.0 | 3.70 Comm | 0.033227 | 0.033227 | 0.033227 | 0.0 | 2.14 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0011015 | 0.0011015 | 0.0011015 | 0.0 | 0.07 Other | | 0.1252 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19838 -384.81215 -384.81215 302.385 -24.256659 -26.864685 958.27633 -384.81215 0 19900 -384.81734 -384.81734 34.05325 70.809542 34.960081 -3.6098727 -384.81734 0 20000 -384.81743 -384.81743 8.1682228 18.224823 21.667241 -15.387396 -384.81743 0 20100 -384.81746 -384.81746 4.3272785 10.232424 10.904584 -8.1551732 -384.81746 0 20200 -384.81747 -384.81747 0.018859657 1.1794907 -2.4541759 1.3312641 -384.81747 0 20300 -384.81747 -384.81747 -0.12025594 -0.12557649 -0.12439837 -0.11079297 -384.81747 0 20400 -384.81747 -384.81747 -0.18631798 -0.0065466142 -0.5505732 -0.0018341188 -384.81747 0 20500 -384.81747 -384.81747 -0.085182311 -0.081921833 -0.015783808 -0.15784129 -384.81747 0 20600 -384.81747 -384.81747 0.011830145 0.014219558 0.01514247 0.0061284087 -384.81747 0 20671 -384.81747 -384.81747 -0.021496528 -0.019953261 -0.018221403 -0.026314919 -384.81747 0 Loop time of 2.07714 on 1 procs for 833 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 = -384.812152877 -384.817467328 -384.817467328 Force two-norm initial, final = 0.783881 3.21646e-05 Force max component initial, final = 0.739361 2.02986e-05 Final line search alpha, max atom move = 1 2.02986e-05 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5799 | 1.5799 | 1.5799 | 0.0 | 76.06 Neigh | 0.25732 | 0.25732 | 0.25732 | 0.0 | 12.39 Comm | 0.10089 | 0.10089 | 0.10089 | 0.0 | 4.86 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.04 Other | | 0.138 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 298 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20671 -384.74675 -384.74675 305.53633 -49.215493 14.087864 951.73661 -384.74675 0 20700 -384.75173 -384.75173 -20.133495 -18.474079 -0.41553689 -41.510868 -384.75173 0 20800 -384.75192 -384.75192 -30.632151 -46.927662 -49.103394 4.1346044 -384.75192 0 20900 -384.75195 -384.75195 -6.2853877 -10.705982 -11.696465 3.5462841 -384.75195 0 21000 -384.75196 -384.75196 -2.6282804 -3.681916 -3.777396 -0.42552932 -384.75196 0 21100 -384.75196 -384.75196 -0.014705495 0.31854257 -0.048655228 -0.31400383 -384.75196 0 21200 -384.75196 -384.75196 0.029353967 0.01835825 0.049396068 0.020307583 -384.75196 0 21300 -384.75196 -384.75196 0.017439691 0.024453523 0.023205699 0.0046598502 -384.75196 0 21400 -384.75196 -384.75196 -0.0032098117 0.0060349458 0.018404405 -0.034068786 -384.75196 0 21500 -384.75196 -384.75196 -0.00012661714 -0.0010686537 0.00033825616 0.0003505461 -384.75196 0 21600 -384.75196 -384.75196 0.00011684495 7.2770545e-05 0.0002134435 6.4320801e-05 -384.75196 0 21700 -384.75196 -384.75196 2.4699838e-06 3.5553643e-05 -6.2466697e-05 3.4323005e-05 -384.75196 0 21800 -384.75196 -384.75196 5.5483262e-08 -1.1479869e-06 -5.718875e-07 1.8863242e-06 -384.75196 0 21900 -384.75196 -384.75196 -1.0085013e-08 -2.0932848e-08 5.4623722e-09 -1.4784565e-08 -384.75196 0 21905 -384.75196 -384.75196 3.0596633e-09 5.6825981e-09 2.259317e-09 1.2370747e-09 -384.75196 0 Loop time of 2.451 on 1 procs for 1234 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 = -384.746748598 -384.751957309 -384.751957309 Force two-norm initial, final = 0.779144 5.82119e-12 Force max component initial, final = 0.734558 4.38843e-12 Final line search alpha, max atom move = 1 4.38843e-12 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9325 | 1.9325 | 1.9325 | 0.0 | 78.84 Neigh | 0.27025 | 0.27025 | 0.27025 | 0.0 | 11.03 Comm | 0.1167 | 0.1167 | 0.1167 | 0.0 | 4.76 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.0012841 | 0.0012841 | 0.0012841 | 0.0 | 0.05 Other | | 0.13 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 246 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21905 -384.68574 -384.68574 314.11324 -44.893439 47.211878 940.02129 -384.68574 0 22000 -384.69054 -384.69054 25.739948 19.25839 26.6347 31.326752 -384.69054 0 22100 -384.69056 -384.69056 7.3778626 3.7837976 3.5127023 14.837088 -384.69056 0 22200 -384.69056 -384.69056 3.1762086 0.89257315 0.648266 7.9877866 -384.69056 0 22300 -384.69056 -384.69056 1.6223863 1.1297551 3.4302175 0.30718644 -384.69056 0 22400 -384.69056 -384.69056 0.25222815 0.15193233 0.21824294 0.38650918 -384.69056 0 22500 -384.69056 -384.69056 0.057519055 0.12348224 -0.061072456 0.11014738 -384.69056 0 22600 -384.69056 -384.69056 0.18726601 0.16825875 0.076149679 0.31738961 -384.69056 0 22700 -384.69056 -384.69056 -0.0065234501 -0.016020748 0.0099043651 -0.013453967 -384.69056 0 22800 -384.69056 -384.69056 -0.010629096 -0.023318612 -0.024362377 0.0157937 -384.69056 0 22875 -384.69056 -384.69056 0.0077355407 0.010470868 0.010973709 0.0017620446 -384.69056 0 Loop time of 1.57152 on 1 procs for 970 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 = -384.685740801 -384.690562915 -384.690562915 Force two-norm initial, final = 0.767763 1.2045e-05 Force max component initial, final = 0.72577 8.47518e-06 Final line search alpha, max atom move = 1 8.47518e-06 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3161 | 1.3161 | 1.3161 | 0.0 | 83.75 Neigh | 0.093072 | 0.093072 | 0.093072 | 0.0 | 5.92 Comm | 0.050809 | 0.050809 | 0.050809 | 0.0 | 3.23 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.0010626 | 0.0010626 | 0.0010626 | 0.0 | 0.07 Other | | 0.1103 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 162 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22875 -384.63158 -384.63158 296.6065 -50.91603 51.345631 889.38989 -384.63158 0 22900 -384.63535 -384.63535 19.769114 1.3308125 33.318178 24.658353 -384.63535 0 23000 -384.63567 -384.63567 35.056454 21.29099 36.330958 47.547414 -384.63567 0 23100 -384.63568 -384.63568 2.092389 2.9514237 2.8286876 0.49705552 -384.63568 0 23200 -384.63568 -384.63568 1.9217958 2.8115451 2.5307106 0.42313175 -384.63568 0 23300 -384.63568 -384.63568 0.30047327 0.51729866 0.07718715 0.30693399 -384.63568 0 23400 -384.63568 -384.63568 0.10733748 0.14648684 0.028576774 0.14694884 -384.63568 0 23500 -384.63568 -384.63568 0.12120702 0.074911674 0.23111951 0.057589884 -384.63568 0 23600 -384.63568 -384.63568 0.064523551 0.049346532 0.078555377 0.065668743 -384.63568 0 23700 -384.63568 -384.63568 -0.0010194945 -0.0014214082 -0.00059459702 -0.0010424783 -384.63568 0 23800 -384.63568 -384.63568 5.6273238e-07 -7.7879676e-06 7.9957179e-06 1.4804467e-06 -384.63568 0 23900 -384.63568 -384.63568 9.4185796e-07 -2.6731865e-06 9.7593208e-07 4.5228283e-06 -384.63568 0 24000 -384.63568 -384.63568 8.4936485e-08 2.0827428e-07 9.488982e-08 -4.8354646e-08 -384.63568 0 24022 -384.63568 -384.63568 4.0857548e-09 3.8039133e-09 4.260704e-09 4.192647e-09 -384.63568 0 Loop time of 1.9519 on 1 procs for 1147 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.631577801 -384.635677631 -384.635677631 Force two-norm initial, final = 0.724931 5.97097e-12 Force max component initial, final = 0.686933 3.29178e-12 Final line search alpha, max atom move = 1 3.29178e-12 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.594 | 1.594 | 1.594 | 0.0 | 81.66 Neigh | 0.091322 | 0.091322 | 0.091322 | 0.0 | 4.68 Comm | 0.076921 | 0.076921 | 0.076921 | 0.0 | 3.94 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.01 Modify | 0.0012753 | 0.0012753 | 0.0012753 | 0.0 | 0.07 Other | | 0.1881 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24022 -384.58488 -384.58488 248.43233 -73.204873 35.522931 782.97895 -384.58488 0 24100 -384.58797 -384.58797 -1.0256915 4.4554453 1.8036646 -9.3361844 -384.58797 0 24200 -384.58801 -384.58801 -13.976052 -18.185929 -22.314375 -1.4278518 -384.58801 0 24300 -384.58802 -384.58802 -3.1595866 -4.0119621 -4.5898753 -0.87692242 -384.58802 0 24400 -384.58802 -384.58802 0.3164686 0.058290268 -0.83709043 1.728206 -384.58802 0 24500 -384.58802 -384.58802 -0.01916752 -0.03421653 -0.0160279 -0.0072581286 -384.58802 0 24600 -384.58802 -384.58802 -0.0019200632 0.02166113 0.0062107081 -0.033632028 -384.58802 0 24700 -384.58802 -384.58802 0.0083446571 0.015640469 0.026147028 -0.016753525 -384.58802 0 24800 -384.58802 -384.58802 3.0719319e-06 -5.4528265e-05 -3.0259777e-05 9.4003837e-05 -384.58802 0 24891 -384.58802 -384.58802 -2.9532021e-09 -8.8553867e-09 1.5600176e-08 -1.5604395e-08 -384.58802 0 Loop time of 1.45634 on 1 procs for 869 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 = -384.584883286 -384.588018623 -384.588018623 Force two-norm initial, final = 0.638389 1.0684e-10 Force max component initial, final = 0.604954 2.56753e-11 Final line search alpha, max atom move = 1 2.56753e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1363 | 1.1363 | 1.1363 | 0.0 | 78.02 Neigh | 0.11445 | 0.11445 | 0.11445 | 0.0 | 7.86 Comm | 0.035301 | 0.035301 | 0.035301 | 0.0 | 2.42 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.07 Other | | 0.1691 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 161 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24891 -384.54499 -384.54499 188.68754 -91.878168 9.8244812 648.1163 -384.54499 0 24900 -384.54667 -384.54667 -100.70527 -432.92466 160.85187 -30.043042 -384.54667 0 25000 -384.54705 -384.54705 11.035031 19.559384 15.521339 -1.9756299 -384.54705 0 25100 -384.54707 -384.54707 5.6612158 9.3940903 7.98882 -0.39926293 -384.54707 0 25200 -384.54708 -384.54708 3.5105144 4.948359 4.3081149 1.2750692 -384.54708 0 25300 -384.54708 -384.54708 0.04283432 0.26386941 -0.23022696 0.094860505 -384.54708 0 25400 -384.54708 -384.54708 -0.31370158 -0.40952244 -0.29690433 -0.23467798 -384.54708 0 25500 -384.54708 -384.54708 -0.11095154 -0.012396865 -0.13869092 -0.18176684 -384.54708 0 25600 -384.54708 -384.54708 -0.013003919 -0.027140818 0.034985335 -0.046856274 -384.54708 0 25700 -384.54708 -384.54708 -0.013087512 -0.051881556 0.04840059 -0.03578157 -384.54708 0 25800 -384.54708 -384.54708 -0.00023816674 0.0028900376 -0.0048915812 0.0012870434 -384.54708 0 25900 -384.54708 -384.54708 -4.5280586e-07 -4.1241029e-05 1.3623142e-05 2.6259469e-05 -384.54708 0 26000 -384.54708 -384.54708 2.5825073e-06 2.2370543e-06 2.9181828e-06 2.5922849e-06 -384.54708 0 26100 -384.54708 -384.54708 1.2624544e-08 1.6237111e-08 7.4001342e-09 1.4236387e-08 -384.54708 0 26124 -384.54708 -384.54708 2.0597419e-09 4.0926587e-10 4.9537283e-09 8.162316e-10 -384.54708 0 Loop time of 2.54761 on 1 procs for 1233 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 = -384.544989667 -384.54707552 -384.54707552 Force two-norm initial, final = 0.530844 4.1533e-12 Force max component initial, final = 0.500908 3.82932e-12 Final line search alpha, max atom move = 1 3.82932e-12 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1107 | 2.1107 | 2.1107 | 0.0 | 82.85 Neigh | 0.17817 | 0.17817 | 0.17817 | 0.0 | 6.99 Comm | 0.075928 | 0.075928 | 0.075928 | 0.0 | 2.98 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.01 Modify | 0.0013974 | 0.0013974 | 0.0013974 | 0.0 | 0.05 Other | | 0.1811 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 223 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26124 -384.51115 -384.51115 136.42549 -82.938804 -10.502698 502.71799 -384.51115 0 26200 -384.51247 -384.51247 -14.392774 -8.4648941 -12.496092 -22.217335 -384.51247 0 26300 -384.51249 -384.51249 -3.813129 -0.63800029 -0.89268671 -9.9087 -384.51249 0 26400 -384.51249 -384.51249 -1.0005434 0.30065527 0.17816886 -3.4804544 -384.51249 0 26500 -384.51249 -384.51249 -0.34762247 0.22556119 -0.80875266 -0.45967593 -384.51249 0 26600 -384.51249 -384.51249 -0.082183938 -0.48891427 -0.075101078 0.31746353 -384.51249 0 26700 -384.51249 -384.51249 -0.017166626 -0.0023881315 -0.018282623 -0.030829122 -384.51249 0 26800 -384.51249 -384.51249 0.00374583 0.0030732454 -0.00049257042 0.0086568151 -384.51249 0 26900 -384.51249 -384.51249 -0.00010083857 -9.4644569e-05 -9.0912785e-05 -0.00011695835 -384.51249 0 27000 -384.51249 -384.51249 -3.2992247e-06 -3.9285053e-06 -2.5214276e-06 -3.4477411e-06 -384.51249 0 27100 -384.51249 -384.51249 -3.1987094e-08 -2.418745e-08 -4.6853066e-08 -2.4920766e-08 -384.51249 0 27130 -384.51249 -384.51249 -6.4970731e-09 -1.4116586e-08 -9.0721987e-10 -4.4674133e-09 -384.51249 0 Loop time of 1.56725 on 1 procs for 1006 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 = -384.511151505 -384.512489843 -384.512489843 Force two-norm initial, final = 0.413829 2.84854e-11 Force max component initial, final = 0.38862 1.09157e-11 Final line search alpha, max atom move = 1 1.09157e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3054 | 1.3054 | 1.3054 | 0.0 | 83.29 Neigh | 0.034466 | 0.034466 | 0.034466 | 0.0 | 2.20 Comm | 0.047269 | 0.047269 | 0.047269 | 0.0 | 3.02 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.06 Other | | 0.1789 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 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 : 27130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27130 -384.48392 -384.48392 103.30738 -53.256152 -15.960707 379.139 -384.48392 0 27200 -384.48467 -384.48467 8.8497477 15.693457 14.274103 -3.4183168 -384.48467 0 27300 -384.48469 -384.48469 5.3886543 7.5894067 7.6485276 0.92802881 -384.48469 0 27400 -384.48469 -384.48469 1.1696341 2.0080257 1.8450351 -0.34415861 -384.48469 0 27500 -384.48469 -384.48469 -0.21760195 -0.29520462 -0.16178847 -0.19581275 -384.48469 0 27600 -384.48469 -384.48469 -0.12079287 -0.10875116 -0.18096049 -0.072666961 -384.48469 0 27700 -384.48469 -384.48469 -0.081172041 -0.045642937 -0.13555481 -0.062318379 -384.48469 0 27800 -384.48469 -384.48469 -0.14905791 -0.17681477 -0.19400076 -0.076358196 -384.48469 0 27900 -384.48469 -384.48469 0.050189839 0.13707711 0.25100046 -0.23750805 -384.48469 0 28000 -384.48469 -384.48469 -0.046221916 -0.020043557 -0.093240582 -0.02538161 -384.48469 0 28100 -384.48469 -384.48469 0.000911023 0.0013351892 0.0049371571 -0.0035392773 -384.48469 0 28200 -384.48469 -384.48469 -0.0014629191 -0.0071195177 -0.0046042146 0.007334975 -384.48469 0 28300 -384.48469 -384.48469 -0.00030208233 -0.0003095302 -0.00028108121 -0.00031563558 -384.48469 0 28400 -384.48469 -384.48469 -3.3435301e-08 2.4974743e-07 -3.9545336e-07 4.5400031e-08 -384.48469 0 28500 -384.48469 -384.48469 -2.1314396e-08 -4.6898205e-08 -2.3987876e-08 6.9428919e-09 -384.48469 0 28522 -384.48469 -384.48469 -2.0220473e-09 -4.1835027e-09 -2.7404204e-09 8.577812e-10 -384.48469 0 Loop time of 2.93561 on 1 procs for 1392 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 = -384.483924065 -384.484688768 -384.484688768 Force two-norm initial, final = 0.311775 1.33338e-11 Force max component initial, final = 0.293143 3.23523e-12 Final line search alpha, max atom move = 1 3.23523e-12 Iterations, force evaluations = 1392 2784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4882 | 2.4882 | 2.4882 | 0.0 | 84.76 Neigh | 0.085761 | 0.085761 | 0.085761 | 0.0 | 2.92 Comm | 0.079272 | 0.079272 | 0.079272 | 0.0 | 2.70 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.01 Modify | 0.0015414 | 0.0015414 | 0.0015414 | 0.0 | 0.05 Other | | 0.2805 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28522 -384.46436 -384.46436 68.70949 -28.490465 -14.2015 248.82043 -384.46436 0 28600 -384.4647 -384.4647 9.6585731 4.7995265 -5.8013636 29.977556 -384.4647 0 28700 -384.4647 -384.4647 0.95035103 -0.094980223 -0.26163405 3.2076674 -384.4647 0 28800 -384.4647 -384.4647 1.024927 0.65841513 0.97825667 1.4381092 -384.4647 0 28900 -384.4647 -384.4647 -0.034472698 -0.044847246 -0.038382542 -0.020188306 -384.4647 0 29000 -384.4647 -384.4647 -0.0013042528 -0.003800808 0.0026136168 -0.0027255672 -384.4647 0 29100 -384.4647 -384.4647 -0.0046423803 -0.0039303708 -0.00785503 -0.0021417402 -384.4647 0 29200 -384.4647 -384.4647 -0.00028506786 -0.00024435331 2.4906591e-05 -0.00063575686 -384.4647 0 29300 -384.4647 -384.4647 3.2348783e-09 -2.496019e-09 9.3344289e-09 2.8662249e-09 -384.4647 0 29397 -384.4647 -384.4647 5.4945078e-09 5.2173184e-10 6.942598e-09 9.0191935e-09 -384.4647 0 Loop time of 1.53723 on 1 procs for 875 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.464360996 -384.464703181 -384.464703181 Force two-norm initial, final = 0.204391 9.91628e-12 Force max component initial, final = 0.19241 6.97415e-12 Final line search alpha, max atom move = 1 6.97415e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3249 | 1.3249 | 1.3249 | 0.0 | 86.18 Neigh | 0.047677 | 0.047677 | 0.047677 | 0.0 | 3.10 Comm | 0.027158 | 0.027158 | 0.027158 | 0.0 | 1.77 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.06 Other | | 0.1365 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 29397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29397 -384.45363 -384.45363 34.801697 -11.894369 -15.128054 131.42752 -384.45363 0 29400 -384.45364 -384.45364 99.471862 62.001439 65.891021 170.52313 -384.45364 0 29500 -384.45372 -384.45372 -4.7912506 -6.3243967 -6.5097257 -1.5396293 -384.45372 0 29600 -384.45373 -384.45373 -0.29268988 -0.47744691 -0.43795252 0.037329798 -384.45373 0 29700 -384.45373 -384.45373 0.22705196 0.47100755 0.032690287 0.17745805 -384.45373 0 29800 -384.45373 -384.45373 0.016558239 0.11341185 -0.02430816 -0.039428971 -384.45373 0 29900 -384.45373 -384.45373 0.052602287 0.1196178 0.030921454 0.0072676074 -384.45373 0 30000 -384.45373 -384.45373 0.0074462576 0.0070851056 -0.016221214 0.031474881 -384.45373 0 30100 -384.45373 -384.45373 0.00049373591 -0.0018169004 -0.001747418 0.0050455262 -384.45373 0 30200 -384.45373 -384.45373 -0.00029314398 0.00024462139 -0.00088236302 -0.00024169031 -384.45373 0 30300 -384.45373 -384.45373 -9.6658609e-07 1.3447068e-06 -2.5753135e-06 -1.6691516e-06 -384.45373 0 30400 -384.45373 -384.45373 -2.1453262e-09 -2.2961523e-08 1.1430766e-08 5.094778e-09 -384.45373 0 30440 -384.45373 -384.45373 -1.6171123e-08 2.4086001e-09 -4.7727235e-08 -3.1947331e-09 -384.45373 0 Loop time of 1.87186 on 1 procs for 1043 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 = -384.453626177 -384.453726318 -384.453726318 Force two-norm initial, final = 0.108451 3.87016e-11 Force max component initial, final = 0.10164 3.6912e-11 Final line search alpha, max atom move = 1 3.6912e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6823 | 1.6823 | 1.6823 | 0.0 | 89.87 Neigh | 0.010924 | 0.010924 | 0.010924 | 0.0 | 0.58 Comm | 0.05447 | 0.05447 | 0.05447 | 0.0 | 2.91 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.06 Other | | 0.123 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 30440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30440 -384.4525 -384.4525 3.4488043 13.101384 -16.647179 13.892208 -384.4525 0 30500 -384.45251 -384.45251 -0.12680421 -1.140828 0.47944728 0.28096808 -384.45251 0 30600 -384.45251 -384.45251 0.56890928 0.18512566 0.77670018 0.744902 -384.45251 0 30700 -384.45251 -384.45251 0.11680192 0.27180647 -0.047904969 0.12650425 -384.45251 0 30800 -384.45251 -384.45251 -0.00058623673 -0.020854833 -0.0016653691 0.020761492 -384.45251 0 30900 -384.45251 -384.45251 -0.032304458 0.0066980205 -0.081638153 -0.021973242 -384.45251 0 31000 -384.45251 -384.45251 -0.00035051134 -0.00028121693 0.0020445842 -0.0028149012 -384.45251 0 31100 -384.45251 -384.45251 -0.00024598292 -0.00031804907 -4.6325902e-05 -0.00037357377 -384.45251 0 31200 -384.45251 -384.45251 -9.6921586e-06 -1.9456944e-06 -6.4679645e-06 -2.0662817e-05 -384.45251 0 31300 -384.45251 -384.45251 -2.5394346e-06 -1.5467907e-06 -3.6386534e-06 -2.4328596e-06 -384.45251 0 31400 -384.45251 -384.45251 1.2465683e-09 3.2011166e-09 -5.7397597e-09 6.278348e-09 -384.45251 0 31414 -384.45251 -384.45251 -3.4852279e-09 8.500703e-09 -6.2114479e-09 -1.2744939e-08 -384.45251 0 Loop time of 1.78793 on 1 procs for 974 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 = -384.452501264 -384.452508497 -384.452508497 Force two-norm initial, final = 0.0218479 1.50395e-11 Force max component initial, final = 0.0128747 9.85673e-12 Final line search alpha, max atom move = 1 9.85673e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5797 | 1.5797 | 1.5797 | 0.0 | 88.35 Neigh | 0.016998 | 0.016998 | 0.016998 | 0.0 | 0.95 Comm | 0.02743 | 0.02743 | 0.02743 | 0.0 | 1.53 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.06 Other | | 0.1626 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 31414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31414 -384.46101 -384.46101 -30.59755 35.441603 -16.074992 -111.15926 -384.46101 0 31500 -384.46109 -384.46109 -8.6191131 -8.006373 -9.0101917 -8.8407745 -384.46109 0 31600 -384.46109 -384.46109 -0.1311471 0.015821642 -0.25502056 -0.15424239 -384.46109 0 31700 -384.46109 -384.46109 -0.2745191 0.032563418 -0.36054888 -0.49557185 -384.46109 0 31800 -384.46109 -384.46109 -0.0163843 -0.016990784 0.0068300434 -0.038992161 -384.46109 0 31900 -384.46109 -384.46109 0.013729492 0.045371013 0.045138971 -0.049321508 -384.46109 0 32000 -384.46109 -384.46109 -0.026059172 -0.05339304 -0.049763774 0.024979298 -384.46109 0 32100 -384.46109 -384.46109 -0.01291105 -0.040824798 -0.04427335 0.046364999 -384.46109 0 32200 -384.46109 -384.46109 -0.0060490289 -0.0047663406 -0.026253718 0.012872972 -384.46109 0 32300 -384.46109 -384.46109 1.0120791e-05 -5.9544168e-05 4.7455142e-05 4.2451397e-05 -384.46109 0 32400 -384.46109 -384.46109 1.7977139e-06 1.4489291e-05 8.1632039e-07 -9.9124692e-06 -384.46109 0 32500 -384.46109 -384.46109 7.3618791e-08 5.8640368e-08 8.6798402e-08 7.5417602e-08 -384.46109 0 32575 -384.46109 -384.46109 -2.3029921e-09 -1.1124857e-08 -1.8874544e-09 6.1033347e-09 -384.46109 0 Loop time of 2.18616 on 1 procs for 1161 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 = -384.461013904 -384.461086349 -384.461086349 Force two-norm initial, final = 0.0955199 1.04294e-11 Force max component initial, final = 0.0859694 8.60316e-12 Final line search alpha, max atom move = 1 8.60316e-12 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.95 | 1.95 | 1.95 | 0.0 | 89.20 Neigh | 0.00982 | 0.00982 | 0.00982 | 0.0 | 0.45 Comm | 0.046206 | 0.046206 | 0.046206 | 0.0 | 2.11 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.001195 | 0.001195 | 0.001195 | 0.0 | 0.05 Other | | 0.1787 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 32575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32575 -384.47853 -384.47853 -72.833159 39.977365 -16.625021 -241.85182 -384.47853 0 32600 -384.47881 -384.47881 17.803688 13.841236 17.343828 22.225999 -384.47881 0 32700 -384.47884 -384.47884 -2.753611 -0.78879507 -0.64278407 -6.8292538 -384.47884 0 32800 -384.47884 -384.47884 2.4920393 3.0674967 3.1261487 1.2824726 -384.47884 0 32900 -384.47884 -384.47884 -0.34009286 -0.33368396 -0.0053976349 -0.68119698 -384.47884 0 33000 -384.47884 -384.47884 0.037298187 0.20547525 0.36107822 -0.45465891 -384.47884 0 33100 -384.47884 -384.47884 0.064061162 0.040824661 0.079919813 0.071439011 -384.47884 0 33200 -384.47884 -384.47884 0.0061994988 0.0027265756 0.0057805884 0.010091332 -384.47884 0 33300 -384.47884 -384.47884 -0.0055558359 -0.0054352499 -0.0056746173 -0.0055576404 -384.47884 0 33400 -384.47884 -384.47884 -1.0435557e-06 -2.0559329e-06 -1.0216314e-07 -9.7257104e-07 -384.47884 0 33456 -384.47884 -384.47884 -1.582448e-08 -1.6479552e-08 -1.8920867e-08 -1.2073019e-08 -384.47884 0 Loop time of 1.9879 on 1 procs for 881 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 = -384.478532806 -384.478841665 -384.478841665 Force two-norm initial, final = 0.198891 3.55871e-11 Force max component initial, final = 0.187038 1.46317e-11 Final line search alpha, max atom move = 1 1.46317e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6867 | 1.6867 | 1.6867 | 0.0 | 84.85 Neigh | 0.086508 | 0.086508 | 0.086508 | 0.0 | 4.35 Comm | 0.054263 | 0.054263 | 0.054263 | 0.0 | 2.73 Output | 0.016376 | 0.016376 | 0.016376 | 0.0 | 0.82 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.05 Other | | 0.143 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 78 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33456 -384.50407 -384.50407 -118.78025 41.020471 -16.293058 -381.06817 -384.50407 0 33500 -384.50477 -384.50477 46.247446 64.48895 63.893856 10.359533 -384.50477 0 33600 -384.50482 -384.50482 0.26463214 0.2972023 1.2072095 -0.71051542 -384.50482 0 33700 -384.50482 -384.50482 0.65705882 0.58702897 -1.0293835 2.413531 -384.50482 0 33800 -384.50482 -384.50482 0.011144318 0.016433817 0.00056959825 0.016429539 -384.50482 0 33900 -384.50482 -384.50482 0.00043519683 0.0028981144 -0.0033414996 0.0017489757 -384.50482 0 34000 -384.50482 -384.50482 0.00018512687 -0.0015380965 0.0014259115 0.0006675656 -384.50482 0 34097 -384.50482 -384.50482 -5.3546234e-05 -0.0005382989 -6.9485341e-05 0.00044714554 -384.50482 0 Loop time of 1.01812 on 1 procs for 641 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 = -384.504068538 -384.504816639 -384.504816639 Force two-norm initial, final = 0.309652 5.65995e-07 Force max component initial, final = 0.294678 4.16171e-07 Final line search alpha, max atom move = 1 4.16171e-07 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77075 | 0.77075 | 0.77075 | 0.0 | 75.70 Neigh | 0.06885 | 0.06885 | 0.06885 | 0.0 | 6.76 Comm | 0.025921 | 0.025921 | 0.025921 | 0.0 | 2.55 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.08 Other | | 0.1517 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 90 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34097 -384.53694 -384.53694 -153.94859 61.871495 -11.65023 -512.06704 -384.53694 0 34100 -384.5372 -384.5372 109.36815 -266.72343 11.673911 583.15396 -384.5372 0 34200 -384.53829 -384.53829 1.4426228 19.77935 -29.166335 13.714854 -384.53829 0 34300 -384.5383 -384.5383 3.6634232 5.1102002 4.9168921 0.96317743 -384.5383 0 34400 -384.5383 -384.5383 0.70132654 3.3043769 -3.9417938 2.7413965 -384.5383 0 34500 -384.5383 -384.5383 -0.06871833 -0.21851076 0.35275679 -0.34040102 -384.5383 0 34600 -384.5383 -384.5383 0.018891353 0.2142821 -0.11900452 -0.038603523 -384.5383 0 34700 -384.5383 -384.5383 0.033365564 0.02364721 0.018624831 0.057824651 -384.5383 0 34751 -384.5383 -384.5383 -0.021698598 -0.017005786 -0.023931238 -0.024158771 -384.5383 0 Loop time of 1.15376 on 1 procs for 654 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 = -384.536941428 -384.538303902 -384.538303902 Force two-norm initial, final = 0.41571 3.29252e-05 Force max component initial, final = 0.395918 1.86804e-05 Final line search alpha, max atom move = 1 1.86804e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94377 | 0.94377 | 0.94377 | 0.0 | 81.80 Neigh | 0.094473 | 0.094473 | 0.094473 | 0.0 | 8.19 Comm | 0.027386 | 0.027386 | 0.027386 | 0.0 | 2.37 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.07 Other | | 0.08718 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34751 -384.57707 -384.57707 -194.90592 75.29391 -18.952562 -641.05912 -384.57707 0 34800 -384.57907 -384.57907 73.11278 75.699722 83.751961 59.886658 -384.57907 0 34900 -384.57916 -384.57916 11.105051 21.167743 0.73362238 11.413787 -384.57916 0 35000 -384.57916 -384.57916 -0.24614812 0.63681444 0.26015529 -1.6354141 -384.57916 0 35100 -384.57916 -384.57916 0.025922619 0.18590583 -0.082527498 -0.025610473 -384.57916 0 35200 -384.57916 -384.57916 -0.01881093 -0.025236353 -0.019814683 -0.011381753 -384.57916 0 35300 -384.57916 -384.57916 -0.0017822132 -0.002982734 -0.00089816112 -0.0014657446 -384.57916 0 35348 -384.57916 -384.57916 -0.00091721038 -0.0013125951 -0.00095755731 -0.00048147876 -384.57916 0 Loop time of 1.05811 on 1 procs for 597 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 = -384.57706995 -384.579160648 -384.579160648 Force two-norm initial, final = 0.519876 1.7759e-06 Force max component initial, final = 0.495542 1.01425e-06 Final line search alpha, max atom move = 1 1.01425e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86266 | 0.86266 | 0.86266 | 0.0 | 81.53 Neigh | 0.093393 | 0.093393 | 0.093393 | 0.0 | 8.83 Comm | 0.032491 | 0.032491 | 0.032491 | 0.0 | 3.07 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.06 Other | | 0.06887 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 106 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35348 -384.62485 -384.62485 -246.76282 59.497483 -38.729456 -761.05649 -384.62485 0 35400 -384.62769 -384.62769 23.691885 48.913373 -18.380954 40.543236 -384.62769 0 35500 -384.62785 -384.62785 17.619093 30.754187 33.033937 -10.930845 -384.62785 0 35600 -384.62788 -384.62788 7.2555208 11.783365 11.395332 -1.4121336 -384.62788 0 35700 -384.62788 -384.62788 0.29600996 0.32708494 0.38708652 0.17385841 -384.62788 0 35800 -384.62788 -384.62788 0.31353892 -0.17825549 0.48425887 0.63461339 -384.62788 0 35900 -384.62788 -384.62788 0.11407817 0.14763265 0.01155228 0.18304959 -384.62788 0 36000 -384.62788 -384.62788 0.057045408 0.12086816 0.050151943 0.00011611694 -384.62788 0 36100 -384.62788 -384.62788 0.043742917 0.087994369 0.034091306 0.0091430775 -384.62788 0 36200 -384.62788 -384.62788 -0.00078562367 -0.00020030772 -0.00052772196 -0.0016288413 -384.62788 0 36300 -384.62788 -384.62788 -0.0022386378 -0.0030410883 -0.003155914 -0.00051891104 -384.62788 0 36327 -384.62788 -384.62788 2.2583733e-05 0.000498186 0.0014181728 -0.0018486076 -384.62788 0 Loop time of 1.85663 on 1 procs for 979 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 = -384.624853498 -384.627883705 -384.627883705 Force two-norm initial, final = 0.61593 1.98575e-06 Force max component initial, final = 0.588153 1.4288e-06 Final line search alpha, max atom move = 1 1.4288e-06 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5161 | 1.5161 | 1.5161 | 0.0 | 81.66 Neigh | 0.13803 | 0.13803 | 0.13803 | 0.0 | 7.43 Comm | 0.066515 | 0.066515 | 0.066515 | 0.0 | 3.58 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 0.05 Other | | 0.1348 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 272 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36327 -384.68114 -384.68114 -296.03614 27.654245 -55.880553 -859.88211 -384.68114 0 36400 -384.68495 -384.68495 -50.711198 -90.521732 -57.075707 -4.5361551 -384.68495 0 36500 -384.68509 -384.68509 -10.805901 -20.816991 -20.275971 8.6752594 -384.68509 0 36600 -384.68513 -384.68513 -7.7031215 -12.68531 -13.786096 3.3620419 -384.68513 0 36700 -384.68513 -384.68513 0.2429676 0.78309009 -0.70216697 0.64797966 -384.68513 0 36800 -384.68513 -384.68513 -0.072142315 -0.055432196 -0.13216389 -0.028830864 -384.68513 0 36900 -384.68513 -384.68513 -0.042844823 -0.073012952 -0.059129372 0.0036078537 -384.68513 0 37000 -384.68513 -384.68513 -0.0043755079 -0.0052627504 0.004436036 -0.012299809 -384.68513 0 37100 -384.68513 -384.68513 -0.00099940192 0.0076089152 -0.0042917629 -0.0063153581 -384.68513 0 37200 -384.68513 -384.68513 -0.00094450807 -0.0016121512 -0.00078640079 -0.0004349722 -384.68513 0 37247 -384.68513 -384.68513 -5.8183456e-05 -6.6534245e-05 0.00018137235 -0.00028938847 -384.68513 0 Loop time of 1.69837 on 1 procs for 920 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 = -384.681135961 -384.685134319 -384.685134319 Force two-norm initial, final = 0.696112 3.74588e-07 Force max component initial, final = 0.664311 2.23598e-07 Final line search alpha, max atom move = 1 2.23598e-07 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.246 | 1.246 | 1.246 | 0.0 | 73.36 Neigh | 0.24915 | 0.24915 | 0.24915 | 0.0 | 14.67 Comm | 0.040658 | 0.040658 | 0.040658 | 0.0 | 2.39 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.06 Other | | 0.1614 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 285 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37247 -384.74591 -384.74591 -316.48607 13.249471 -49.529854 -913.17782 -384.74591 0 37300 -384.75042 -384.75042 -60.314291 -102.07631 -46.954615 -31.911953 -384.75042 0 37400 -384.75064 -384.75064 -2.4566143 -3.3934824 -2.2178425 -1.7585178 -384.75064 0 37500 -384.75064 -384.75064 2.1684495 5.225014 1.0252436 0.25509084 -384.75064 0 37600 -384.75064 -384.75064 1.0826648 0.82899394 1.3636722 1.0553283 -384.75064 0 37700 -384.75064 -384.75064 -0.071418134 0.027196856 -0.1504243 -0.091026955 -384.75064 0 37800 -384.75064 -384.75064 -0.080462944 -0.13660977 0.02391982 -0.12869888 -384.75064 0 37900 -384.75064 -384.75064 -0.11128157 -0.21674018 -0.042303477 -0.074801057 -384.75064 0 38000 -384.75064 -384.75064 0.0070244495 0.0037963294 0.015772092 0.0015049267 -384.75064 0 38100 -384.75064 -384.75064 0.0009844392 0.00091059983 0.001010623 0.0010320947 -384.75064 0 38200 -384.75064 -384.75064 -3.2988132e-10 -9.1346616e-07 6.2474649e-07 2.8773003e-07 -384.75064 0 38222 -384.75064 -384.75064 1.453186e-07 6.9251806e-08 1.8296457e-07 1.8373943e-07 -384.75064 0 Loop time of 1.30084 on 1 procs for 975 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 = -384.745910234 -384.750643661 -384.750643661 Force two-norm initial, final = 0.740639 3.20609e-10 Force max component initial, final = 0.70522 1.41917e-10 Final line search alpha, max atom move = 1 1.41917e-10 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0405 | 1.0405 | 1.0405 | 0.0 | 79.99 Neigh | 0.062084 | 0.062084 | 0.062084 | 0.0 | 4.77 Comm | 0.045245 | 0.045245 | 0.045245 | 0.0 | 3.48 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.0010958 | 0.0010958 | 0.0010958 | 0.0 | 0.08 Other | | 0.1517 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38222 -384.81731 -384.81731 -313.03025 13.523206 -24.465644 -928.14832 -384.81731 0 38300 -384.82235 -384.82235 -41.801745 -40.077971 -12.183762 -73.1435 -384.82235 0 38400 -384.8224 -384.8224 0.74987981 0.68057323 0.77001211 0.79905408 -384.8224 0 38500 -384.8224 -384.8224 0.72099843 -0.28310882 1.2913411 1.154763 -384.8224 0 38600 -384.8224 -384.8224 -0.34865442 0.060362753 -0.5192606 -0.58706542 -384.8224 0 38700 -384.8224 -384.8224 -0.41216298 -0.61156528 -0.82631502 0.20139135 -384.8224 0 38800 -384.8224 -384.8224 -0.24641945 0.017023705 -0.28884752 -0.46743454 -384.8224 0 38900 -384.8224 -384.8224 -0.37431729 -0.91396867 -0.066002973 -0.14298023 -384.8224 0 39000 -384.8224 -384.8224 0.092778664 -0.057413013 0.21944408 0.11630493 -384.8224 0 39078 -384.8224 -384.8224 -0.00067524509 0.01977997 -0.005024694 -0.016781012 -384.8224 0 Loop time of 1.47591 on 1 procs for 856 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 = -384.817314792 -384.8224 -384.8224 Force two-norm initial, final = 0.754393 2.54542e-05 Force max component initial, final = 0.716504 1.5261e-05 Final line search alpha, max atom move = 1 1.5261e-05 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2191 | 1.2191 | 1.2191 | 0.0 | 82.60 Neigh | 0.049344 | 0.049344 | 0.049344 | 0.0 | 3.34 Comm | 0.030732 | 0.030732 | 0.030732 | 0.0 | 2.08 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.07 Other | | 0.1756 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 Neighbor list builds = 87 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39078 -384.89183 -384.89183 -282.91222 18.570083 21.646502 -888.95323 -384.89183 0 39100 -384.89638 -384.89638 -14.236257 21.842581 -10.439321 -54.112032 -384.89638 0 39200 -384.89681 -384.89681 -0.062744756 1.0039742 10.7278 -11.920008 -384.89681 0 39300 -384.89682 -384.89682 0.17655716 0.8406308 1.0875479 -1.3985072 -384.89682 0 39400 -384.89682 -384.89682 0.026077006 0.027990516 0.038804319 0.011436182 -384.89682 0 39500 -384.89682 -384.89682 2.2119609e-05 -0.00080421252 -0.00019443842 0.0010650098 -384.89682 0 39600 -384.89682 -384.89682 0.00021057631 0.00014686902 0.0001944686 0.00029039131 -384.89682 0 39700 -384.89682 -384.89682 1.3485291e-08 -1.92059e-08 1.7113342e-08 4.254843e-08 -384.89682 0 39786 -384.89682 -384.89682 -5.3973235e-08 -5.0776991e-08 -8.4148689e-09 -1.0272784e-07 -384.89682 0 Loop time of 1.40511 on 1 procs for 708 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 = -384.891834399 -384.896821259 -384.896821259 Force two-norm initial, final = 0.725593 8.9163e-11 Force max component initial, final = 0.685994 7.92922e-11 Final line search alpha, max atom move = 1 7.92922e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1494 | 1.1494 | 1.1494 | 0.0 | 81.80 Neigh | 0.061511 | 0.061511 | 0.061511 | 0.0 | 4.38 Comm | 0.067717 | 0.067717 | 0.067717 | 0.0 | 4.82 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.06 Other | | 0.1256 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39786 -384.96489 -384.96489 -244.13573 6.7659706 74.388601 -813.56177 -384.96489 0 39800 -384.96878 -384.96878 125.60277 116.53238 258.25903 2.0168912 -384.96878 0 39900 -384.96933 -384.96933 5.3300492 2.8428073 9.9176534 3.2296869 -384.96933 0 40000 -384.96935 -384.96935 -2.1067687 -4.8458961 -3.3010275 1.8266175 -384.96935 0 40100 -384.96935 -384.96935 0.0012164908 0.20899759 -0.035325926 -0.17002219 -384.96935 0 40200 -384.96935 -384.96935 0.0072492579 0.0037255535 0.0035037737 0.014518447 -384.96935 0 40300 -384.96935 -384.96935 6.355696e-05 6.1373205e-05 0.00014075053 -1.1452853e-05 -384.96935 0 40358 -384.96935 -384.96935 7.3336108e-07 -1.1144761e-06 -3.3194064e-07 3.6465e-06 -384.96935 0 Loop time of 0.888189 on 1 procs for 572 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 = -384.9648924 -384.96934901 -384.96934901 Force two-norm initial, final = 0.669356 4.53179e-09 Force max component initial, final = 0.627617 2.81382e-09 Final line search alpha, max atom move = 1 2.81382e-09 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74155 | 0.74155 | 0.74155 | 0.0 | 83.49 Neigh | 0.038403 | 0.038403 | 0.038403 | 0.0 | 4.32 Comm | 0.020891 | 0.020891 | 0.020891 | 0.0 | 2.35 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.07 Other | | 0.08658 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40358 -385.03152 -385.03152 -203.36434 -27.258163 124.01205 -706.84692 -385.03152 0 40400 -385.03499 -385.03499 8.4357628 41.212883 -99.10548 83.199885 -385.03499 0 40500 -385.03511 -385.03511 1.1660919 -1.3467941 1.5654076 3.2796622 -385.03511 0 40600 -385.03511 -385.03511 -0.99280238 -1.2114842 -0.39437485 -1.372548 -385.03511 0 40700 -385.03511 -385.03511 -0.056043879 0.097942898 0.4337372 -0.69981173 -385.03511 0 40800 -385.03511 -385.03511 0.13457206 0.058368396 -0.013761742 0.35910953 -385.03511 0 40900 -385.03511 -385.03511 0.023357363 0.018634393 0.052396695 -0.00095899893 -385.03511 0 41000 -385.03511 -385.03511 0.031064097 0.053342783 0.0038046178 0.03604489 -385.03511 0 41100 -385.03511 -385.03511 -0.030518558 -0.022484963 -0.034494872 -0.034575839 -385.03511 0 41200 -385.03511 -385.03511 1.8078905e-05 -0.00027218223 4.6847712e-05 0.00027957123 -385.03511 0 41300 -385.03511 -385.03511 9.8592687e-06 2.3452598e-05 2.292382e-06 3.8328263e-06 -385.03511 0 41400 -385.03511 -385.03511 -5.2013469e-08 -1.0823524e-07 -1.6921296e-08 -3.0883872e-08 -385.03511 0 Loop time of 2.00095 on 1 procs for 1042 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.031522446 -385.035113707 -385.035113707 Force two-norm initial, final = 0.58994 9.13614e-11 Force max component initial, final = 0.545151 8.34473e-11 Final line search alpha, max atom move = 1 8.34473e-11 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7615 | 1.7615 | 1.7615 | 0.0 | 88.03 Neigh | 0.040962 | 0.040962 | 0.040962 | 0.0 | 2.05 Comm | 0.036743 | 0.036743 | 0.036743 | 0.0 | 1.84 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.0011995 | 0.0011995 | 0.0011995 | 0.0 | 0.06 Other | | 0.1603 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 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 : 41400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41400 -385.08706 -385.08706 -161.81266 -78.759399 165.56952 -572.2481 -385.08706 0 41500 -385.08954 -385.08954 4.4522889 -0.27805382 5.1756428 8.4592778 -385.08954 0 41600 -385.08956 -385.08956 0.033398817 0.025665338 0.06757965 0.0069514619 -385.08956 0 41700 -385.08956 -385.08956 1.0248609 1.1680699 1.1600692 0.74644377 -385.08956 0 41800 -385.08956 -385.08956 -0.0017034793 -0.0022547299 -0.0023799002 -0.00047580778 -385.08956 0 41900 -385.08956 -385.08956 -5.3311023e-05 0.00026002433 -0.00025794326 -0.00016201414 -385.08956 0 42000 -385.08956 -385.08956 3.7269946e-06 4.1834842e-06 9.353738e-06 -2.3562385e-06 -385.08956 0 42100 -385.08956 -385.08956 8.9124426e-07 1.6207117e-06 4.3438844e-07 6.1863265e-07 -385.08956 0 42200 -385.08956 -385.08956 -2.5806375e-08 -1.3061183e-08 -4.0183617e-08 -2.4174326e-08 -385.08956 0 Loop time of 1.83137 on 1 procs for 800 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 = -385.0870647 -385.089555463 -385.089555463 Force two-norm initial, final = 0.493042 3.78522e-11 Force max component initial, final = 0.441253 3.09736e-11 Final line search alpha, max atom move = 1 3.09736e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5126 | 1.5126 | 1.5126 | 0.0 | 82.59 Neigh | 0.077247 | 0.077247 | 0.077247 | 0.0 | 4.22 Comm | 0.05855 | 0.05855 | 0.05855 | 0.0 | 3.20 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.05 Other | | 0.1818 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 Neighbor list builds = 62 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 : 42200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42200 -385.12778 -385.12778 -117.11265 -137.61101 199.3993 -413.12625 -385.12778 0 42300 -385.12912 -385.12912 -9.2335264 -12.164421 -3.262002 -12.274156 -385.12912 0 42400 -385.12913 -385.12913 0.44899978 -3.9130484 -0.75568334 6.0157311 -385.12913 0 42500 -385.12913 -385.12913 0.11024661 -0.062391895 0.34233307 0.05079866 -385.12913 0 42600 -385.12913 -385.12913 -0.87009675 -0.70258182 -0.71165671 -1.1960517 -385.12913 0 42700 -385.12913 -385.12913 -0.040019867 -0.0068558288 -0.051340614 -0.06186316 -385.12913 0 42800 -385.12913 -385.12913 -0.00069628334 -0.00049718466 -0.0008897541 -0.00070191128 -385.12913 0 42810 -385.12913 -385.12913 9.8021825e-05 -0.00017894245 0.00068906188 -0.00021605396 -385.12913 0 Loop time of 1.07099 on 1 procs for 610 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 = -385.127783982 -385.129134482 -385.129134482 Force two-norm initial, final = 0.389375 8.21396e-07 Force max component initial, final = 0.318503 5.31037e-07 Final line search alpha, max atom move = 1 5.31037e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89294 | 0.89294 | 0.89294 | 0.0 | 83.38 Neigh | 0.047353 | 0.047353 | 0.047353 | 0.0 | 4.42 Comm | 0.022531 | 0.022531 | 0.022531 | 0.0 | 2.10 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.06 Other | | 0.1074 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42810 -385.15157 -385.15157 -67.390351 -191.50744 226.63218 -237.2958 -385.15157 0 42900 -385.15209 -385.15209 4.3275498 11.276352 -3.3161057 5.022403 -385.15209 0 43000 -385.15209 -385.15209 0.75642586 -0.41303857 1.4540183 1.2282978 -385.15209 0 43100 -385.15209 -385.15209 -0.22535136 0.18459606 -0.33830074 -0.5223494 -385.15209 0 43200 -385.15209 -385.15209 -0.02430057 -0.06587628 0.0050084917 -0.01203392 -385.15209 0 43300 -385.15209 -385.15209 -0.0024712228 -0.0073482423 0.0015814302 -0.0016468564 -385.15209 0 43400 -385.15209 -385.15209 -3.9315219e-05 -8.4460143e-05 2.4047521e-05 -5.7533034e-05 -385.15209 0 43500 -385.15209 -385.15209 -2.7843777e-06 -6.0515694e-06 1.012476e-06 -3.3140397e-06 -385.15209 0 43569 -385.15209 -385.15209 1.2391777e-08 3.5078512e-09 1.0158817e-08 2.3508661e-08 -385.15209 0 Loop time of 1.26717 on 1 procs for 759 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 = -385.151567976 -385.15208968 -385.15208968 Force two-norm initial, final = 0.301833 3.54473e-11 Force max component initial, final = 0.182924 1.81242e-11 Final line search alpha, max atom move = 1 1.81242e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0759 | 1.0759 | 1.0759 | 0.0 | 84.90 Neigh | 0.032276 | 0.032276 | 0.032276 | 0.0 | 2.55 Comm | 0.034466 | 0.034466 | 0.034466 | 0.0 | 2.72 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.06 Other | | 0.1236 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 43569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43569 -385.15878 -385.15878 -21.358685 -235.39281 244.1799 -72.863146 -385.15878 0 43600 -385.15889 -385.15889 0.4982865 0.85325826 -0.5100249 1.1516261 -385.15889 0 43700 -385.15889 -385.15889 -0.10048312 0.093023846 -0.57187313 0.17739993 -385.15889 0 43800 -385.15889 -385.15889 -0.15878963 -0.017093341 -0.27417672 -0.18509883 -385.15889 0 43900 -385.15889 -385.15889 -0.031810438 -0.061348846 0.0097927995 -0.043875267 -385.15889 0 44000 -385.15889 -385.15889 0.00039263243 0.000303171 0.00044840641 0.00042631986 -385.15889 0 44100 -385.15889 -385.15889 4.1753563e-06 4.3635968e-06 3.5267877e-06 4.6356843e-06 -385.15889 0 44200 -385.15889 -385.15889 1.1146689e-08 -2.953641e-08 5.0914967e-08 1.206151e-08 -385.15889 0 44256 -385.15889 -385.15889 2.9449469e-09 4.0540261e-09 1.4083782e-09 3.3724363e-09 -385.15889 0 Loop time of 1.61719 on 1 procs for 687 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 = -385.158779189 -385.158893644 -385.158893644 Force two-norm initial, final = 0.268637 5.41086e-12 Force max component initial, final = 0.188217 3.12576e-12 Final line search alpha, max atom move = 1 3.12576e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4105 | 1.4105 | 1.4105 | 0.0 | 87.22 Neigh | 0.006027 | 0.006027 | 0.006027 | 0.0 | 0.37 Comm | 0.055051 | 0.055051 | 0.055051 | 0.0 | 3.40 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.05 Other | | 0.1447 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44256 -385.15652 -385.15652 6.4262571 0.65818863 -4.5076858 23.128269 -385.15652 0 44300 -385.15652 -385.15652 0.4068188 0.94886787 0.43793784 -0.1663493 -385.15652 0 44400 -385.15652 -385.15652 0.13784797 0.18698486 0.18016503 0.046394021 -385.15652 0 44500 -385.15652 -385.15652 0.029827639 0.028129543 0.061228333 0.00012504118 -385.15652 0 44600 -385.15652 -385.15652 0.024029943 0.008476458 0.0055131278 0.058100244 -385.15652 0 44700 -385.15652 -385.15652 -0.00088308719 -0.0012257253 0.0024271393 -0.0038506755 -385.15652 0 44800 -385.15652 -385.15652 -8.1255196e-05 -0.00010913093 -7.2848802e-05 -6.1785857e-05 -385.15652 0 44900 -385.15652 -385.15652 1.6346083e-08 2.4624088e-08 7.461098e-09 1.6953063e-08 -385.15652 0 45000 -385.15652 -385.15652 -2.4207058e-09 -8.254527e-09 -5.4108651e-09 6.4032748e-09 -385.15652 0 45005 -385.15652 -385.15652 5.7419528e-09 -1.4852506e-09 3.7319353e-10 1.8337915e-08 -385.15652 0 Loop time of 0.960295 on 1 procs for 749 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 = -385.156519434 -385.156523832 -385.156523832 Force two-norm initial, final = 0.0195687 1.65501e-11 Force max component initial, final = 0.0178272 1.41347e-11 Final line search alpha, max atom move = 1 1.41347e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84425 | 0.84425 | 0.84425 | 0.0 | 87.92 Neigh | 0.015108 | 0.015108 | 0.015108 | 0.0 | 1.57 Comm | 0.023515 | 0.023515 | 0.023515 | 0.0 | 2.45 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.09 Other | | 0.07644 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45005 -385.14905 -385.14905 20.47498 -262.55426 250.47585 73.503345 -385.14905 0 45100 -385.14917 -385.14917 1.3486436 3.2390867 1.1602803 -0.35343614 -385.14917 0 45200 -385.14917 -385.14917 0.080502782 -0.69349824 1.5321422 -0.59713563 -385.14917 0 45300 -385.14917 -385.14917 -0.07814731 -0.082536173 -0.097191024 -0.054714734 -385.14917 0 45400 -385.14917 -385.14917 -0.0054173084 0.026556036 -0.083216132 0.040408171 -385.14917 0 45500 -385.14917 -385.14917 -0.00055444761 0.0012387316 -0.0019462985 -0.00095577597 -385.14917 0 45585 -385.14917 -385.14917 0.00074023656 0.00051774274 0.0017491171 -4.6150137e-05 -385.14917 0 Loop time of 0.795466 on 1 procs for 580 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 = -385.149050671 -385.149167904 -385.149167904 Force two-norm initial, final = 0.286544 1.42827e-06 Force max component initial, final = 0.202378 1.34783e-06 Final line search alpha, max atom move = 1 1.34783e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68626 | 0.68626 | 0.68626 | 0.0 | 86.27 Neigh | 0.0056887 | 0.0056887 | 0.0056887 | 0.0 | 0.72 Comm | 0.031163 | 0.031163 | 0.031163 | 0.0 | 3.92 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.08 Other | | 0.0716 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 45585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45585 -385.13163 -385.13163 41.97602 -273.6668 242.2432 157.35166 -385.13163 0 45600 -385.13189 -385.13189 -15.558184 -59.802463 7.7589943 5.368918 -385.13189 0 45700 -385.13192 -385.13192 -1.4404244 -4.1411677 1.8695601 -2.0496657 -385.13192 0 45800 -385.13192 -385.13192 -0.095127004 -0.11706483 -0.23026883 0.061952652 -385.13192 0 45900 -385.13192 -385.13192 -0.16615245 -0.17410875 -0.32588416 0.0015355627 -385.13192 0 46000 -385.13192 -385.13192 -0.12452816 -0.13610999 -0.0093082983 -0.22816619 -385.13192 0 46100 -385.13192 -385.13192 -0.089043111 -0.025397998 -0.19129781 -0.050433527 -385.13192 0 46200 -385.13192 -385.13192 -0.027975465 -0.020518477 0.0073414935 -0.070749411 -385.13192 0 46300 -385.13192 -385.13192 -0.00033993088 0.00025230374 0.0010782433 -0.0023503397 -385.13192 0 46400 -385.13192 -385.13192 -1.7767693e-07 -3.8948511e-07 3.2029588e-07 -4.6384158e-07 -385.13192 0 46500 -385.13192 -385.13192 8.5001706e-09 8.9175535e-09 1.939412e-08 -2.8111617e-09 -385.13192 0 46556 -385.13192 -385.13192 1.1340702e-08 4.3423558e-09 4.3195564e-08 -1.3515815e-08 -385.13192 0 Loop time of 1.29897 on 1 procs for 971 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 = -385.13162779 -385.131916186 -385.131916186 Force two-norm initial, final = 0.31138 3.74439e-11 Force max component initial, final = 0.210949 3.32886e-11 Final line search alpha, max atom move = 1 3.32886e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.148 | 1.148 | 1.148 | 0.0 | 88.38 Neigh | 0.014265 | 0.014265 | 0.014265 | 0.0 | 1.10 Comm | 0.032153 | 0.032153 | 0.032153 | 0.0 | 2.48 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.02 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.08 Other | | 0.1032 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 Neighbor list builds = 24 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 : 46556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46556 -385.10823 -385.10823 57.208631 -251.67411 222.87894 200.42106 -385.10823 0 46600 -385.10865 -385.10865 18.814676 15.396183 16.65614 24.391704 -385.10865 0 46700 -385.10865 -385.10865 -0.98722239 -1.4207627 0.33654559 -1.8774501 -385.10865 0 46800 -385.10866 -385.10866 -0.59961282 -0.039409501 -1.3069512 -0.45247771 -385.10866 0 46900 -385.10866 -385.10866 -0.44141497 -0.78675396 -0.44089141 -0.096599525 -385.10866 0 47000 -385.10866 -385.10866 -0.027209845 -0.092494014 0.049807064 -0.038942585 -385.10866 0 47100 -385.10866 -385.10866 -0.0084404134 0.00038128941 -0.005658327 -0.020044203 -385.10866 0 47200 -385.10866 -385.10866 -0.0055887961 -0.0051825722 -0.0058925007 -0.0056913156 -385.10866 0 47300 -385.10866 -385.10866 -0.0015980864 -0.001858861 -0.0010274484 -0.0019079498 -385.10866 0 47364 -385.10866 -385.10866 -3.6565679e-07 -1.68531e-06 5.0331585e-06 -4.4448189e-06 -385.10866 0 Loop time of 1.24025 on 1 procs for 808 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 = -385.108234804 -385.1086555 -385.1086555 Force two-norm initial, final = 0.309712 5.95948e-09 Force max component initial, final = 0.194008 3.87924e-09 Final line search alpha, max atom move = 1 3.87924e-09 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0663 | 1.0663 | 1.0663 | 0.0 | 85.97 Neigh | 0.0092988 | 0.0092988 | 0.0092988 | 0.0 | 0.75 Comm | 0.074814 | 0.074814 | 0.074814 | 0.0 | 6.03 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.07 Other | | 0.08883 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47364 -385.0823 -385.0823 82.380298 -179.07169 197.59183 228.62076 -385.0823 0 47400 -385.08276 -385.08276 -16.668978 -13.611181 -6.2454392 -30.150313 -385.08276 0 47500 -385.08277 -385.08277 4.2824872 3.158644 1.989622 7.6991956 -385.08277 0 47600 -385.08277 -385.08277 -0.55414516 -1.2077853 1.1265523 -1.5812024 -385.08277 0 47700 -385.08277 -385.08277 -0.076098163 -0.425718 -0.31146573 0.50888924 -385.08277 0 47800 -385.08277 -385.08277 -0.0087858031 -0.0066665882 -0.012562947 -0.0071278741 -385.08277 0 47900 -385.08277 -385.08277 -0.00018939143 0.0007072055 -0.000812699 -0.00046268078 -385.08277 0 47973 -385.08277 -385.08277 2.078812e-05 2.1062783e-05 2.0090074e-05 2.1211502e-05 -385.08277 0 Loop time of 0.691223 on 1 procs for 609 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 = -385.08230249 -385.082769796 -385.082769796 Force two-norm initial, final = 0.281559 3.26329e-08 Force max component initial, final = 0.176248 1.63512e-08 Final line search alpha, max atom move = 1 1.63512e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57595 | 0.57595 | 0.57595 | 0.0 | 83.32 Neigh | 0.032615 | 0.032615 | 0.032615 | 0.0 | 4.72 Comm | 0.020915 | 0.020915 | 0.020915 | 0.0 | 3.03 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.09 Other | | 0.06097 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 47973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47973 -385.05659 -385.05659 110.48102 -78.744187 165.26968 244.91758 -385.05659 0 48000 -385.05702 -385.05702 -3.7090415 -5.7968633 -4.6970002 -0.63326117 -385.05702 0 48100 -385.05705 -385.05705 -2.514053 -4.7810756 0.49722216 -3.2583055 -385.05705 0 48200 -385.05705 -385.05705 -0.17511518 -0.66741499 -0.39558343 0.53765287 -385.05705 0 48300 -385.05705 -385.05705 -0.25255761 -0.39330078 -0.39968601 0.035313956 -385.05705 0 48400 -385.05705 -385.05705 0.0098622727 0.021374419 0.0064772488 0.0017351502 -385.05705 0 48500 -385.05705 -385.05705 0.0010157428 -0.0033293052 0.0030407431 0.0033357906 -385.05705 0 48600 -385.05705 -385.05705 1.955145e-05 2.1827116e-05 7.7650255e-06 2.906221e-05 -385.05705 0 48700 -385.05705 -385.05705 1.218154e-07 -5.3606142e-07 3.6626918e-07 5.3523845e-07 -385.05705 0 48775 -385.05705 -385.05705 -4.8235224e-08 -5.3113221e-08 -6.9597151e-08 -2.1995301e-08 -385.05705 0 Loop time of 1.55008 on 1 procs for 802 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 = -385.056592175 -385.057052433 -385.057052433 Force two-norm initial, final = 0.247401 6.98849e-11 Force max component initial, final = 0.188825 5.36586e-11 Final line search alpha, max atom move = 1 5.36586e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3642 | 1.3642 | 1.3642 | 0.0 | 88.01 Neigh | 0.017268 | 0.017268 | 0.017268 | 0.0 | 1.11 Comm | 0.025326 | 0.025326 | 0.025326 | 0.0 | 1.63 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.06 Other | | 0.1422 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 Neighbor list builds = 32 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 : 48775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48775 -385.03367 -385.03367 121.30884 2.1811715 124.57104 237.1743 -385.03367 0 48800 -385.03401 -385.03401 -47.881269 -72.526377 -48.717347 -22.400082 -385.03401 0 48900 -385.03403 -385.03403 -0.059223579 0.75230633 -0.34849858 -0.58147849 -385.03403 0 49000 -385.03403 -385.03403 -0.4130799 -0.76393884 -0.16902202 -0.30627886 -385.03403 0 49100 -385.03403 -385.03403 -0.13972841 -0.21120974 -0.16814283 -0.039832665 -385.03403 0 49200 -385.03403 -385.03403 -0.011176153 0.011306858 -0.057127805 0.01229249 -385.03403 0 49300 -385.03403 -385.03403 -0.014341801 0.0148217 -0.041272731 -0.016574374 -385.03403 0 49400 -385.03403 -385.03403 -0.030750071 -0.023204942 -0.050452211 -0.01859306 -385.03403 0 49500 -385.03403 -385.03403 3.909725e-05 -0.0018505407 -0.0035289946 0.005496827 -385.03403 0 49600 -385.03403 -385.03403 1.8767361e-06 1.8112381e-05 2.0601366e-05 -3.3083539e-05 -385.03403 0 49700 -385.03403 -385.03403 -7.3140743e-09 -2.2970044e-07 4.4978724e-07 -2.4202903e-07 -385.03403 0 49800 -385.03403 -385.03403 4.3635095e-09 -6.6544482e-09 -1.2484207e-08 3.2229184e-08 -385.03403 0 49804 -385.03403 -385.03403 1.6109059e-08 -2.9586215e-09 2.9024003e-08 2.2261796e-08 -385.03403 0 Loop time of 1.91924 on 1 procs for 1029 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 = -385.033668363 -385.03403197 -385.03403197 Force two-norm initial, final = 0.216189 2.8369e-11 Force max component initial, final = 0.182875 2.23815e-11 Final line search alpha, max atom move = 1 2.23815e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6515 | 1.6515 | 1.6515 | 0.0 | 86.05 Neigh | 0.070676 | 0.070676 | 0.070676 | 0.0 | 3.68 Comm | 0.045928 | 0.045928 | 0.045928 | 0.0 | 2.39 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.001159 | 0.001159 | 0.001159 | 0.0 | 0.06 Other | | 0.1498 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22458 ave 22458 max 22458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22458 Ave neighs/atom = 193.603 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 : 49804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49804 -385.01606 -385.01606 104.3381 36.525381 78.044024 198.4449 -385.01606 0 49900 -385.01627 -385.01627 5.3429548 9.2447275 -4.9884275 11.772564 -385.01627 0 50000 -385.01627 -385.01627 0.20858664 0.076890841 0.42898169 0.11988738 -385.01627 0 50100 -385.01627 -385.01627 0.050984092 0.044798859 0.032716073 0.075437344 -385.01627 0 50200 -385.01627 -385.01627 -8.5415471e-06 0.00048895638 -9.3704206e-05 -0.00042087682 -385.01627 0 50238 -385.01627 -385.01627 1.223424e-06 7.943313e-05 -1.9887048e-06 -7.3774154e-05 -385.01627 0 Loop time of 0.507665 on 1 procs for 434 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 = -385.016064409 -385.016272205 -385.016272205 Force two-norm initial, final = 0.172782 9.72053e-08 Force max component initial, final = 0.153032 6.12612e-08 Final line search alpha, max atom move = 1 6.12612e-08 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42615 | 0.42615 | 0.42615 | 0.0 | 83.94 Neigh | 0.021334 | 0.021334 | 0.021334 | 0.0 | 4.20 Comm | 0.015482 | 0.015482 | 0.015482 | 0.0 | 3.05 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.09 Other | | 0.04414 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 50238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50238 -385.00599 -385.00599 65.750715 38.386564 29.281581 129.584 -385.00599 0 50300 -385.00605 -385.00605 -1.0306789 0.071834793 -3.4701405 0.30626908 -385.00605 0 50400 -385.00605 -385.00605 -1.2884501 -1.0541267 -1.8082542 -1.0029694 -385.00605 0 50500 -385.00605 -385.00605 -0.065553843 0.34710156 0.033076259 -0.57683935 -385.00605 0 50600 -385.00605 -385.00605 -0.0085083283 -0.12376098 -0.054754108 0.15299011 -385.00605 0 50700 -385.00605 -385.00605 -0.00073705261 -0.00052741865 -0.00091727355 -0.00076646564 -385.00605 0 50800 -385.00605 -385.00605 -2.7515223e-05 -2.9070023e-05 -3.8774756e-05 -1.4700889e-05 -385.00605 0 50900 -385.00605 -385.00605 -3.309633e-07 1.0263683e-06 -2.5222573e-06 5.0299906e-07 -385.00605 0 51000 -385.00605 -385.00605 8.9716248e-10 -6.1517011e-08 5.7359601e-08 6.8488977e-09 -385.00605 0 51067 -385.00605 -385.00605 1.0325937e-08 1.0030001e-08 1.4442629e-08 6.5051821e-09 -385.00605 0 Loop time of 1.38608 on 1 procs for 829 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 = -385.005986799 -385.006052142 -385.006052142 Force two-norm initial, final = 0.10896 1.49323e-11 Force max component initial, final = 0.0999402 1.11398e-11 Final line search alpha, max atom move = 1 1.11398e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2193 | 1.2193 | 1.2193 | 0.0 | 87.96 Neigh | 0.012343 | 0.012343 | 0.012343 | 0.0 | 0.89 Comm | 0.036237 | 0.036237 | 0.036237 | 0.0 | 2.61 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.07 Other | | 0.1172 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 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 : 51067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51067 -385.00444 -385.00444 10.037371 24.36993 -22.563437 28.30562 -385.00444 0 51100 -385.00445 -385.00445 -2.5009783 -5.941168 -6.0565072 4.4947401 -385.00445 0 51200 -385.00446 -385.00446 1.6283221 1.219192 1.7547347 1.9110397 -385.00446 0 51300 -385.00446 -385.00446 0.059912384 0.33535215 0.088573639 -0.24418863 -385.00446 0 51400 -385.00446 -385.00446 0.046916641 0.035517943 0.055906262 0.049325717 -385.00446 0 51500 -385.00446 -385.00446 4.4615125e-06 7.1564015e-06 5.3726712e-05 -4.7498576e-05 -385.00446 0 51600 -385.00446 -385.00446 5.0595227e-08 1.4791925e-07 -6.6932084e-08 7.0798517e-08 -385.00446 0 51620 -385.00446 -385.00446 -1.4352777e-08 -1.2103407e-08 -3.032694e-10 -3.0651655e-08 -385.00446 0 Loop time of 0.62719 on 1 procs for 553 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 = -385.004443619 -385.004455391 -385.004455391 Force two-norm initial, final = 0.0356325 3.93443e-11 Force max component initial, final = 0.0218318 2.36409e-11 Final line search alpha, max atom move = 1 2.36409e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54939 | 0.54939 | 0.54939 | 0.0 | 87.59 Neigh | 0.001384 | 0.001384 | 0.001384 | 0.0 | 0.22 Comm | 0.017653 | 0.017653 | 0.017653 | 0.0 | 2.81 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.09 Other | | 0.05806 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51620 -385.01077 -385.01077 -56.84039 -5.4185437 -74.377599 -90.725026 -385.01077 0 51700 -385.01087 -385.01087 3.5146133 3.2545486 2.1107333 5.178558 -385.01087 0 51800 -385.01087 -385.01087 0.1520642 -0.26626899 0.21730649 0.5051551 -385.01087 0 51900 -385.01087 -385.01087 0.20561254 0.27498982 0.049752818 0.29209499 -385.01087 0 52000 -385.01087 -385.01087 0.027635013 -0.18618624 0.08352106 0.18557022 -385.01087 0 52100 -385.01087 -385.01087 0.17993565 0.14330398 -0.10626156 0.50276453 -385.01087 0 52200 -385.01087 -385.01087 0.10750959 0.053538201 0.10480642 0.16418414 -385.01087 0 52300 -385.01087 -385.01087 0.0013487584 0.045322526 0.11913399 -0.16041025 -385.01087 0 52400 -385.01087 -385.01087 -0.019211374 -0.038485065 -0.006552207 -0.01259685 -385.01087 0 52486 -385.01087 -385.01087 0.0011685479 0.0044804646 -0.00053831502 -0.00043650576 -385.01087 0 Loop time of 1.37102 on 1 procs for 866 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.010773181 -385.010871643 -385.010871643 Force two-norm initial, final = 0.0970118 5.16086e-06 Force max component initial, final = 0.0699757 3.45551e-06 Final line search alpha, max atom move = 1 3.45551e-06 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1864 | 1.1864 | 1.1864 | 0.0 | 86.53 Neigh | 0.014349 | 0.014349 | 0.014349 | 0.0 | 1.05 Comm | 0.048013 | 0.048013 | 0.048013 | 0.0 | 3.50 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.07 Other | | 0.1211 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52486 -385.02336 -385.02336 -119.34799 -22.353087 -123.49742 -212.19346 -385.02336 0 52500 -385.02362 -385.02362 -3.930085 0.81156833 -1.9454811 -10.656342 -385.02362 0 52600 -385.02367 -385.02367 5.224937 3.6844716 4.4966086 7.4937309 -385.02367 0 52700 -385.02368 -385.02368 4.6400419 2.3221776 3.29201 8.305938 -385.02368 0 52800 -385.02368 -385.02368 -2.5421584 -3.4994921 -2.9844782 -1.1425048 -385.02368 0 52900 -385.02368 -385.02368 -0.41955879 -0.1854912 -1.1625115 0.089326359 -385.02368 0 53000 -385.02368 -385.02368 -0.13240839 -0.4424625 -0.010582261 0.055819581 -385.02368 0 53100 -385.02368 -385.02368 0.010223851 0.0055948444 0.014075701 0.011001006 -385.02368 0 53200 -385.02368 -385.02368 2.3402483e-05 -0.00079968255 0.00092377096 -5.3880959e-05 -385.02368 0 53300 -385.02368 -385.02368 3.0010799e-08 8.9693317e-09 4.9369736e-08 3.1693331e-08 -385.02368 0 53400 -385.02368 -385.02368 -3.8025602e-10 2.3243971e-09 1.4583514e-09 -4.9235165e-09 -385.02368 0 53412 -385.02368 -385.02368 -1.9751902e-08 -5.9099859e-08 -5.8593472e-09 5.7035004e-09 -385.02368 0 Loop time of 1.58639 on 1 procs for 926 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 = -385.02335604 -385.023680313 -385.023680313 Force two-norm initial, final = 0.198782 4.61606e-11 Force max component initial, final = 0.163654 4.55737e-11 Final line search alpha, max atom move = 1 4.55737e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2838 | 1.2838 | 1.2838 | 0.0 | 80.93 Neigh | 0.045373 | 0.045373 | 0.045373 | 0.0 | 2.86 Comm | 0.056145 | 0.056145 | 0.056145 | 0.0 | 3.54 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.06 Other | | 0.1999 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 Neighbor list builds = 90 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53412 -385.04063 -385.04063 -157.90281 10.661276 -169.02473 -315.34497 -385.04063 0 53500 -385.04122 -385.04122 11.701134 15.675169 21.056886 -1.6286546 -385.04122 0 53600 -385.04123 -385.04123 1.1820433 0.83786571 1.8566132 0.85165091 -385.04123 0 53700 -385.04123 -385.04123 -0.61405582 -0.60757033 -0.39768795 -0.83690918 -385.04123 0 53800 -385.04123 -385.04123 -0.024368791 -0.12821385 0.14268067 -0.087573194 -385.04123 0 53900 -385.04123 -385.04123 0.00023090839 0.046349991 -0.043012502 -0.002644763 -385.04123 0 54000 -385.04123 -385.04123 0.0063491851 0.0045528733 0.0097032345 0.0047914474 -385.04123 0 54100 -385.04123 -385.04123 -0.0025629893 0.012330472 -0.012617208 -0.0074022315 -385.04123 0 54200 -385.04123 -385.04123 -1.9923692e-06 -5.8152364e-06 -8.3843658e-06 8.2224946e-06 -385.04123 0 54275 -385.04123 -385.04123 3.2656162e-08 5.9845854e-08 4.6223378e-08 -8.100746e-09 -385.04123 0 Loop time of 1.17054 on 1 procs for 863 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 = -385.040630206 -385.041230782 -385.041230782 Force two-norm initial, final = 0.286263 6.94883e-11 Force max component initial, final = 0.243177 4.61383e-11 Final line search alpha, max atom move = 1 4.61383e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98883 | 0.98883 | 0.98883 | 0.0 | 84.48 Neigh | 0.021592 | 0.021592 | 0.021592 | 0.0 | 1.84 Comm | 0.026838 | 0.026838 | 0.026838 | 0.0 | 2.29 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.08 Other | | 0.1322 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 54275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54275 -385.06103 -385.06103 -161.14311 88.22791 -207.08895 -364.5683 -385.06103 0 54300 -385.06167 -385.06167 -37.578155 -13.860708 -52.207467 -46.66629 -385.06167 0 54400 -385.0618 -385.0618 -4.4508305 -4.9301671 -2.3415314 -6.0807928 -385.0618 0 54500 -385.0618 -385.0618 -0.24829806 -0.050012549 0.094654681 -0.7895363 -385.0618 0 54600 -385.0618 -385.0618 -0.11017488 -0.13474609 0.013550769 -0.20932931 -385.0618 0 54700 -385.0618 -385.0618 0.00022563741 0.00090561528 -0.00070101879 0.00047231575 -385.0618 0 54800 -385.0618 -385.0618 2.0942142e-05 -2.9586688e-05 5.5299404e-05 3.7113709e-05 -385.0618 0 54900 -385.0618 -385.0618 6.8589424e-05 5.9865228e-05 7.7180413e-05 6.8722631e-05 -385.0618 0 55000 -385.0618 -385.0618 -3.0374541e-08 1.7867463e-07 9.9620589e-08 -3.6941884e-07 -385.0618 0 55038 -385.0618 -385.0618 -2.128007e-07 -2.7601384e-07 -2.8092806e-07 -8.1460215e-08 -385.0618 0 Loop time of 1.10919 on 1 procs for 763 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 = -385.061034762 -385.061801549 -385.061801549 Force two-norm initial, final = 0.340606 3.22618e-10 Force max component initial, final = 0.281086 2.1658e-10 Final line search alpha, max atom move = 1 2.1658e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88136 | 0.88136 | 0.88136 | 0.0 | 79.46 Neigh | 0.1009 | 0.1009 | 0.1009 | 0.0 | 9.10 Comm | 0.02461 | 0.02461 | 0.02461 | 0.0 | 2.22 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.07 Other | | 0.1014 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55038 -385.0821 -385.0821 -140.99029 174.26932 -239.99572 -357.24448 -385.0821 0 55100 -385.08284 -385.08284 30.031958 37.049463 28.996682 24.04973 -385.08284 0 55200 -385.08287 -385.08287 0.32630086 0.52699187 0.23777517 0.21413554 -385.08287 0 55300 -385.08287 -385.08287 -0.084742433 -0.11758364 -0.092602649 -0.044041008 -385.08287 0 55400 -385.08287 -385.08287 -0.54812858 0.21285656 -0.76970321 -1.0875391 -385.08287 0 55500 -385.08287 -385.08287 0.026834023 0.070425227 0.022964411 -0.01288757 -385.08287 0 55600 -385.08287 -385.08287 0.0015445133 0.0010929764 0.0014994293 0.0020411342 -385.08287 0 55626 -385.08287 -385.08287 0.00048658321 2.3237571e-05 0.00060029281 0.00083621926 -385.08287 0 Loop time of 1.25924 on 1 procs for 588 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 = -385.082104203 -385.08286642 -385.08286642 Force two-norm initial, final = 0.366996 1.50934e-06 Force max component initial, final = 0.275391 6.44688e-07 Final line search alpha, max atom move = 1 6.44688e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0089 | 1.0089 | 1.0089 | 0.0 | 80.12 Neigh | 0.050889 | 0.050889 | 0.050889 | 0.0 | 4.04 Comm | 0.038574 | 0.038574 | 0.038574 | 0.0 | 3.06 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.06 Other | | 0.1601 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22474 ave 22474 max 22474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22474 Ave neighs/atom = 193.741 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 : 55626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55626 -385.10007 -385.10007 -101.83622 236.70798 -262.85045 -279.36618 -385.10007 0 55700 -385.10057 -385.10057 7.6517888 7.6364001 -2.2759903 17.594957 -385.10057 0 55800 -385.10058 -385.10058 1.0619682 1.1205547 1.2817803 0.78356953 -385.10058 0 55900 -385.10058 -385.10058 0.088395916 -0.085376537 -0.14080924 0.49137353 -385.10058 0 56000 -385.10058 -385.10058 0.019300528 -0.020456372 -0.019602458 0.097960412 -385.10058 0 56100 -385.10058 -385.10058 1.1897514e-05 -0.00016254917 3.6485314e-05 0.0001617564 -385.10058 0 56200 -385.10058 -385.10058 1.8925396e-06 3.1425713e-06 3.6815793e-06 -1.1465319e-06 -385.10058 0 56300 -385.10058 -385.10058 -1.4770692e-07 -1.5626777e-07 -1.4041479e-07 -1.4643821e-07 -385.10058 0 56372 -385.10058 -385.10058 -2.0758713e-08 -3.060685e-08 -6.8318908e-09 -2.48374e-08 -385.10058 0 Loop time of 1.45092 on 1 procs for 746 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 = -385.100074024 -385.100584313 -385.100584313 Force two-norm initial, final = 0.353341 3.41564e-11 Force max component initial, final = 0.21532 2.35791e-11 Final line search alpha, max atom move = 1 2.35791e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2527 | 1.2527 | 1.2527 | 0.0 | 86.34 Neigh | 0.033056 | 0.033056 | 0.033056 | 0.0 | 2.28 Comm | 0.044021 | 0.044021 | 0.044021 | 0.0 | 3.03 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.06 Other | | 0.12 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22502 ave 22502 max 22502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22502 Ave neighs/atom = 193.983 Neighbor list builds = 56 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 : 56372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56372 -385.10991 -385.10991 -48.767568 268.08332 -274.36256 -140.02346 -385.10991 0 56400 -385.11009 -385.11009 -24.763208 -16.600371 -52.989448 -4.6998052 -385.11009 0 56500 -385.11011 -385.11011 -0.40709631 -0.90301713 -0.14492238 -0.17334942 -385.11011 0 56600 -385.11011 -385.11011 -0.49934396 -0.26888276 -0.60929309 -0.61985603 -385.11011 0 56700 -385.11011 -385.11011 0.097845815 0.10131336 0.11366962 0.078554459 -385.11011 0 56800 -385.11011 -385.11011 -0.0012002262 0.003074676 -0.0082565824 0.0015812278 -385.11011 0 56900 -385.11011 -385.11011 -0.00097623119 0.00012759865 -0.00062587559 -0.0024304166 -385.11011 0 57000 -385.11011 -385.11011 -0.00016007598 -0.0003316229 0.00054446664 -0.00069307169 -385.11011 0 57081 -385.11011 -385.11011 0.00043638261 0.00041119921 0.00042719997 0.00047074866 -385.11011 0 Loop time of 1.16676 on 1 procs for 709 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 = -385.10990687 -385.110107205 -385.110107205 Force two-norm initial, final = 0.31661 6.03408e-07 Force max component initial, final = 0.211439 3.62802e-07 Final line search alpha, max atom move = 1 3.62802e-07 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.019 | 1.019 | 1.019 | 0.0 | 87.34 Neigh | 0.023468 | 0.023468 | 0.023468 | 0.0 | 2.01 Comm | 0.025867 | 0.025867 | 0.025867 | 0.0 | 2.22 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.07 Other | | 0.0974 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22526 ave 22526 max 22526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22526 Ave neighs/atom = 194.19 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 : 57081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57081 -385.10671 -385.10671 19.139267 274.87889 -270.64811 53.187026 -385.10671 0 57100 -385.10682 -385.10682 -5.3919119 -9.7151832 -4.1073386 -2.353214 -385.10682 0 57200 -385.10683 -385.10683 -0.37247093 0.63126673 -0.99046105 -0.75821847 -385.10683 0 57300 -385.10683 -385.10683 0.56560921 -0.021818996 1.3382884 0.3803582 -385.10683 0 57400 -385.10683 -385.10683 -0.027210356 -0.03605689 -0.043548857 -0.0020253213 -385.10683 0 57500 -385.10683 -385.10683 -0.00010495627 -0.00028091873 -1.0835974e-06 -3.2866495e-05 -385.10683 0 57600 -385.10683 -385.10683 -3.5842977e-06 -2.170157e-05 1.853408e-05 -7.585403e-06 -385.10683 0 57700 -385.10683 -385.10683 -1.076334e-06 -1.024157e-06 -1.2141805e-06 -9.9066464e-07 -385.10683 0 57731 -385.10683 -385.10683 2.2139466e-07 1.3325191e-07 3.1538425e-07 2.1554783e-07 -385.10683 0 Loop time of 1.11847 on 1 procs for 650 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 = -385.106713402 -385.106832236 -385.106832236 Force two-norm initial, final = 0.300786 3.17597e-10 Force max component initial, final = 0.211825 2.43133e-10 Final line search alpha, max atom move = 1 2.43133e-10 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0123 | 1.0123 | 1.0123 | 0.0 | 90.50 Neigh | 0.0045888 | 0.0045888 | 0.0045888 | 0.0 | 0.41 Comm | 0.022986 | 0.022986 | 0.022986 | 0.0 | 2.06 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.07 Other | | 0.07766 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22514 ave 22514 max 22514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22514 Ave neighs/atom = 194.086 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 : 57731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57731 -385.08719 -385.08719 98.596564 258.50543 -250.83863 288.12289 -385.08719 0 57800 -385.08774 -385.08774 -3.5112456 -9.5877786 -1.4652909 0.51933252 -385.08774 0 57900 -385.08776 -385.08776 -0.28496649 -1.3041887 1.7994348 -1.3501456 -385.08776 0 58000 -385.08776 -385.08776 -0.21817301 -0.17124457 -0.26285007 -0.2204244 -385.08776 0 58100 -385.08776 -385.08776 0.0037175429 -0.012639995 0.013224843 0.010567781 -385.08776 0 58200 -385.08776 -385.08776 0.0034217173 0.0020938137 0.0082698009 -9.8462588e-05 -385.08776 0 58300 -385.08776 -385.08776 0.00071347104 0.00093424884 -0.00017966037 0.0013858246 -385.08776 0 58400 -385.08776 -385.08776 9.2482943e-05 6.4496834e-05 0.00020598617 6.9658214e-06 -385.08776 0 58500 -385.08776 -385.08776 5.6970206e-07 5.3195514e-07 4.9026362e-07 6.8688743e-07 -385.08776 0 58542 -385.08776 -385.08776 1.6842004e-08 1.4973384e-08 5.1512137e-09 3.0401415e-08 -385.08776 0 Loop time of 1.45913 on 1 procs for 811 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 = -385.087193332 -385.087758261 -385.087758261 Force two-norm initial, final = 0.362609 2.8932e-11 Force max component initial, final = 0.222033 2.34251e-11 Final line search alpha, max atom move = 1 2.34251e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2593 | 1.2593 | 1.2593 | 0.0 | 86.31 Neigh | 0.019343 | 0.019343 | 0.019343 | 0.0 | 1.33 Comm | 0.069254 | 0.069254 | 0.069254 | 0.0 | 4.75 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.07 Other | | 0.11 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22490 ave 22490 max 22490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22490 Ave neighs/atom = 193.879 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58542 -385.05089 -385.05089 182.47186 221.88467 -215.84729 541.37821 -385.05089 0 58600 -385.05259 -385.05259 9.6393682 10.755029 12.251149 5.9119266 -385.05259 0 58700 -385.05263 -385.05263 -1.2834398 -2.3609577 -1.8329026 0.34354075 -385.05263 0 58800 -385.05263 -385.05263 0.3565144 0.56132095 -0.30464451 0.81286675 -385.05263 0 58900 -385.05263 -385.05263 -1.7133923 -0.88701465 -1.8450129 -2.4081494 -385.05263 0 59000 -385.05263 -385.05263 -0.1003298 -0.049547216 -0.079010213 -0.17243197 -385.05263 0 59100 -385.05263 -385.05263 -0.0019480885 -0.0025775128 0.0079234167 -0.011190169 -385.05263 0 59200 -385.05263 -385.05263 -4.534398e-05 0.0012423888 0.0011102806 -0.0024887013 -385.05263 0 59300 -385.05263 -385.05263 2.2896349e-07 8.1517069e-06 1.6160404e-05 -2.362522e-05 -385.05263 0 59390 -385.05263 -385.05263 4.9809807e-08 4.7688531e-08 3.758632e-08 6.415457e-08 -385.05263 0 Loop time of 1.44955 on 1 procs for 848 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.050894849 -385.052632126 -385.052632126 Force two-norm initial, final = 0.498682 7.05949e-11 Force max component initial, final = 0.417236 4.94333e-11 Final line search alpha, max atom move = 1 4.94333e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2577 | 1.2577 | 1.2577 | 0.0 | 86.77 Neigh | 0.030855 | 0.030855 | 0.030855 | 0.0 | 2.13 Comm | 0.060058 | 0.060058 | 0.060058 | 0.0 | 4.14 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.0010695 | 0.0010695 | 0.0010695 | 0.0 | 0.07 Other | | 0.09968 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22458 ave 22458 max 22458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22458 Ave neighs/atom = 193.603 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 : 59390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59390 -385.00073 -385.00073 251.44714 166.90866 -168.80874 756.24149 -385.00073 0 59400 -385.0033 -385.0033 140.18567 245.7276 50.26994 124.55948 -385.0033 0 59500 -385.00398 -385.00398 -3.9964938 -3.8229485 -8.6729251 0.50639234 -385.00398 0 59600 -385.00399 -385.00399 0.65490074 3.2106219 -1.0161213 -0.22979831 -385.00399 0 59700 -385.00399 -385.00399 0.03042926 0.027040214 -0.014239201 0.078486767 -385.00399 0 59800 -385.00399 -385.00399 0.0086696913 -0.00810023 -0.012060011 0.046169315 -385.00399 0 59900 -385.00399 -385.00399 0.0013953008 -0.00048351641 0.001964609 0.0027048098 -385.00399 0 60000 -385.00399 -385.00399 -3.419751e-05 0.0011944262 -0.00065021297 -0.00064680572 -385.00399 0 60100 -385.00399 -385.00399 -6.4957401e-06 -0.00014400288 -6.8916019e-05 0.00019343168 -385.00399 0 60190 -385.00399 -385.00399 -7.0040434e-08 -2.0170696e-07 -1.6778826e-08 8.3644857e-09 -385.00399 0 Loop time of 1.38813 on 1 procs for 800 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 = -385.000732485 -385.003991855 -385.003991855 Force two-norm initial, final = 0.638844 1.57282e-10 Force max component initial, final = 0.582949 1.55535e-10 Final line search alpha, max atom move = 1 1.55535e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1872 | 1.1872 | 1.1872 | 0.0 | 85.52 Neigh | 0.036909 | 0.036909 | 0.036909 | 0.0 | 2.66 Comm | 0.045586 | 0.045586 | 0.045586 | 0.0 | 3.28 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.07 Other | | 0.1174 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60190 -384.9413 -384.9413 295.20651 101.70537 -117.62388 901.53803 -384.9413 0 60200 -384.94496 -384.94496 173.53677 288.06132 82.747147 149.80183 -384.94496 0 60300 -384.94585 -384.94585 -0.43677286 -3.11251 -3.6413626 5.443554 -384.94585 0 60400 -384.94585 -384.94585 0.27849702 -0.74497505 -0.48885247 2.0693186 -384.94585 0 60500 -384.94585 -384.94585 -0.22553914 -0.57446885 -0.53192977 0.4297812 -384.94585 0 60600 -384.94585 -384.94585 -0.099513337 -0.11149409 -0.2268442 0.039798274 -384.94585 0 60647 -384.94585 -384.94585 0.054595506 0.070096305 0.03846961 0.055220604 -384.94585 0 Loop time of 1.00813 on 1 procs for 457 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 = -384.941296096 -384.945852848 -384.945852848 Force two-norm initial, final = 0.74125 8.41054e-05 Force max component initial, final = 0.695143 5.4074e-05 Final line search alpha, max atom move = 1 5.4074e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82397 | 0.82397 | 0.82397 | 0.0 | 81.73 Neigh | 0.023206 | 0.023206 | 0.023206 | 0.0 | 2.30 Comm | 0.055343 | 0.055343 | 0.055343 | 0.0 | 5.49 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.05 Other | | 0.105 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 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 : 60647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60647 -384.87688 -384.87688 304.49972 30.318469 -69.604416 952.7851 -384.87688 0 60700 -384.88186 -384.88186 10.236241 33.097615 18.431667 -20.820558 -384.88186 0 60800 -384.88206 -384.88206 -4.6122082 -3.7559218 -7.2683117 -2.8123911 -384.88206 0 60900 -384.88206 -384.88206 -1.9664606 -1.2091635 -1.8832476 -2.8069705 -384.88206 0 61000 -384.88206 -384.88206 4.862673 8.3279153 4.9277827 1.3323211 -384.88206 0 61100 -384.88206 -384.88206 -0.50801575 0.0066425983 -0.45979116 -1.0708987 -384.88206 0 61200 -384.88206 -384.88206 -0.22702062 0.15106465 -0.3375057 -0.4946208 -384.88206 0 61300 -384.88206 -384.88206 -0.071645892 0.026535124 -0.10441123 -0.13706157 -384.88206 0 61400 -384.88206 -384.88206 -0.096552545 -0.038380896 -0.1976364 -0.053640339 -384.88206 0 61500 -384.88206 -384.88206 -0.051454561 -0.069994755 -0.0063662858 -0.078002644 -384.88206 0 61600 -384.88206 -384.88206 -0.00365703 -0.010091019 0.0031175735 -0.0039976447 -384.88206 0 61700 -384.88206 -384.88206 -0.0030141341 -0.0053439998 -0.001291657 -0.0024067455 -384.88206 0 61800 -384.88206 -384.88206 -7.3622222e-08 2.6790306e-05 -2.132435e-05 -5.6868229e-06 -384.88206 0 61900 -384.88206 -384.88206 -3.1467657e-07 -1.3121888e-07 -5.0648984e-07 -3.0632099e-07 -384.88206 0 61960 -384.88206 -384.88206 -1.182792e-08 -2.5036857e-08 3.9157228e-09 -1.4362624e-08 -384.88206 0 Loop time of 2.34099 on 1 procs for 1313 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 = -384.876880468 -384.88205812 -384.88205812 Force two-norm initial, final = 0.778508 2.45617e-11 Force max component initial, final = 0.734893 1.93216e-11 Final line search alpha, max atom move = 1 1.93216e-11 Iterations, force evaluations = 1313 2626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9912 | 1.9912 | 1.9912 | 0.0 | 85.06 Neigh | 0.099501 | 0.099501 | 0.099501 | 0.0 | 4.25 Comm | 0.054638 | 0.054638 | 0.054638 | 0.0 | 2.33 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0013921 | 0.0013921 | 0.0013921 | 0.0 | 0.06 Other | | 0.194 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61960 -384.81062 -384.81062 300.93473 -26.171933 -24.765175 953.74131 -384.81062 0 62000 -384.81575 -384.81575 10.962032 82.641457 -110.1101 60.354739 -384.81575 0 62100 -384.81589 -384.81589 8.1498723 10.063796 10.338123 4.0476986 -384.81589 0 62200 -384.81589 -384.81589 0.71059764 -0.17094153 0.700509 1.6022255 -384.81589 0 62300 -384.81589 -384.81589 -0.055363942 -0.05168368 0.10790641 -0.22231456 -384.81589 0 62400 -384.81589 -384.81589 0.014363336 0.014244912 0.020646222 0.0081988731 -384.81589 0 62500 -384.81589 -384.81589 0.0036226008 0.0068667553 0.0028556141 0.001145433 -384.81589 0 62600 -384.81589 -384.81589 1.7673671e-05 3.7214677e-05 -7.4882003e-05 9.0688339e-05 -384.81589 0 62700 -384.81589 -384.81589 2.8166028e-07 -1.9031184e-07 1.1368253e-07 9.2161015e-07 -384.81589 0 62757 -384.81589 -384.81589 -9.7114416e-09 -1.8822052e-08 3.8523566e-10 -1.0697509e-08 -384.81589 0 Loop time of 0.953284 on 1 procs for 797 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.810619985 -384.815891325 -384.815891325 Force two-norm initial, final = 0.780258 1.7985e-11 Force max component initial, final = 0.735871 1.45306e-11 Final line search alpha, max atom move = 1 1.45306e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75488 | 0.75488 | 0.75488 | 0.0 | 79.19 Neigh | 0.07522 | 0.07522 | 0.07522 | 0.0 | 7.89 Comm | 0.025784 | 0.025784 | 0.025784 | 0.0 | 2.70 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.08 Other | | 0.09645 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62757 -384.74547 -384.74547 303.64864 -51.118252 14.589637 947.47454 -384.74547 0 62800 -384.7505 -384.7505 8.5179525 26.631693 5.260883 -6.3387184 -384.7505 0 62900 -384.75063 -384.75063 6.8690918 4.887157 13.832827 1.8872915 -384.75063 0 63000 -384.75063 -384.75063 -2.6793021 -5.449412 -3.4044371 0.81594276 -384.75063 0 63100 -384.75063 -384.75063 0.73462627 1.7365775 -0.41068248 0.87798385 -384.75063 0 63200 -384.75063 -384.75063 0.087659492 0.19067504 0.13873848 -0.06643504 -384.75063 0 63300 -384.75063 -384.75063 1.3430734e-05 0.00024829798 0.00017047567 -0.00037848145 -384.75063 0 63400 -384.75063 -384.75063 3.5095502e-07 7.9189964e-06 -4.813824e-07 -6.3847489e-06 -384.75063 0 63500 -384.75063 -384.75063 1.1048397e-07 -7.6723086e-08 1.9874579e-07 2.0942922e-07 -384.75063 0 63501 -384.75063 -384.75063 -1.1667729e-07 -2.0143237e-07 -8.9803373e-08 -5.8796127e-08 -384.75063 0 Loop time of 1.48882 on 1 procs for 744 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 = -384.74547183 -384.750631686 -384.750631686 Force two-norm initial, final = 0.775738 1.99722e-10 Force max component initial, final = 0.731277 1.55559e-10 Final line search alpha, max atom move = 1 1.55559e-10 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2861 | 1.2861 | 1.2861 | 0.0 | 86.39 Neigh | 0.044817 | 0.044817 | 0.044817 | 0.0 | 3.01 Comm | 0.038096 | 0.038096 | 0.038096 | 0.0 | 2.56 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.05 Other | | 0.1188 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63501 -384.68476 -384.68476 310.47939 -48.191138 45.054231 934.57506 -384.68476 0 63600 -384.6895 -384.6895 -8.7270664 4.7027462 -22.402687 -8.4812587 -384.6895 0 63700 -384.68952 -384.68952 -2.0612618 -0.91077982 -2.0165309 -3.2564747 -384.68952 0 63800 -384.68952 -384.68952 0.6455447 0.77539804 0.71097729 0.45025878 -384.68952 0 63900 -384.68952 -384.68952 0.36818067 -0.074815265 0.61978487 0.55957241 -384.68952 0 64000 -384.68952 -384.68952 -0.044193654 -0.11744637 0.039873271 -0.05500786 -384.68952 0 64100 -384.68952 -384.68952 -0.0064085864 -0.0061731452 -0.0092226989 -0.0038299151 -384.68952 0 64200 -384.68952 -384.68952 -0.00032171831 -0.0003512873 6.2347666e-05 -0.00067621528 -384.68952 0 64300 -384.68952 -384.68952 -5.9153543e-08 -1.1377747e-06 -9.1362182e-07 1.8739359e-06 -384.68952 0 64365 -384.68952 -384.68952 9.6041858e-10 3.5013162e-09 1.0323005e-09 -1.6523609e-09 -384.68952 0 Loop time of 1.96565 on 1 procs for 864 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 = -384.684756677 -384.689523605 -384.689523605 Force two-norm initial, final = 0.763379 8.25648e-12 Force max component initial, final = 0.721571 2.70485e-12 Final line search alpha, max atom move = 1 2.70485e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5489 | 1.5489 | 1.5489 | 0.0 | 78.80 Neigh | 0.12553 | 0.12553 | 0.12553 | 0.0 | 6.39 Comm | 0.045567 | 0.045567 | 0.045567 | 0.0 | 2.32 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.05 Other | | 0.2445 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64365 -384.63087 -384.63087 291.9841 -54.894251 47.96296 882.8836 -384.63087 0 64400 -384.6347 -384.6347 54.6497 99.303349 42.614054 22.031696 -384.6347 0 64500 -384.63489 -384.63489 -13.704458 -21.419163 -22.086831 2.3926196 -384.63489 0 64600 -384.63491 -384.63491 -4.9268203 -7.2090937 -7.3053965 -0.26597071 -384.63491 0 64700 -384.63491 -384.63491 -2.4924159 -3.2804563 -3.2877997 -0.90899164 -384.63491 0 64800 -384.63491 -384.63491 -0.2015658 -0.20196098 -0.21370998 -0.18902643 -384.63491 0 64900 -384.63491 -384.63491 -0.020540747 -0.24030975 -0.044983375 0.22367088 -384.63491 0 65000 -384.63491 -384.63491 0.038253815 0.040690911 -0.047557601 0.12162814 -384.63491 0 65100 -384.63491 -384.63491 -0.0027713579 -0.0051937155 0.0050222425 -0.0081426006 -384.63491 0 65106 -384.63491 -384.63491 0.0010211462 0.0078088422 -0.0011839456 -0.0035614579 -384.63491 0 Loop time of 1.36155 on 1 procs for 741 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 = -384.630874092 -384.634908791 -384.634908791 Force two-norm initial, final = 0.719702 7.99108e-06 Force max component initial, final = 0.681912 6.03441e-06 Final line search alpha, max atom move = 1 6.03441e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0425 | 1.0425 | 1.0425 | 0.0 | 76.57 Neigh | 0.14152 | 0.14152 | 0.14152 | 0.0 | 10.39 Comm | 0.046662 | 0.046662 | 0.046662 | 0.0 | 3.43 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.06 Other | | 0.1299 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 204 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65106 -384.58441 -384.58441 244.18147 -76.096132 32.071942 776.56861 -384.58441 0 65200 -384.58748 -384.58748 -11.819553 -32.467894 15.497508 -18.488271 -384.58748 0 65300 -384.5875 -384.5875 -11.132473 -10.39081 -14.214671 -8.7919396 -384.5875 0 65400 -384.5875 -384.5875 -0.16569158 -0.085559805 -1.1678268 0.75631185 -384.5875 0 65482 -384.5875 -384.5875 0.001352551 0.00034045992 0.0037376459 -2.0452955e-05 -384.5875 0 Loop time of 0.733267 on 1 procs for 376 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 = -384.584410664 -384.587496978 -384.587496978 Force two-norm initial, final = 0.633316 1.1424e-05 Force max component initial, final = 0.600001 2.88857e-06 Final line search alpha, max atom move = 1 2.88857e-06 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61039 | 0.61039 | 0.61039 | 0.0 | 83.24 Neigh | 0.038101 | 0.038101 | 0.038101 | 0.0 | 5.20 Comm | 0.015688 | 0.015688 | 0.015688 | 0.0 | 2.14 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.06 Other | | 0.0686 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 65482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65482 -384.54478 -384.54478 186.5972 -91.466073 8.2311622 643.02652 -384.54478 0 65500 -384.54666 -384.54666 -17.668769 -46.857004 -1.7838235 -4.3654781 -384.54666 0 65600 -384.54681 -384.54681 11.40995 17.443933 18.108631 -1.3227148 -384.54681 0 65700 -384.54683 -384.54683 5.7948207 8.4162321 8.7139984 0.25423156 -384.54683 0 65800 -384.54683 -384.54683 0.76687871 1.169985 1.2106166 -0.079965506 -384.54683 0 65900 -384.54683 -384.54683 -0.057085973 -0.15701335 0.0803732 -0.094617774 -384.54683 0 66000 -384.54683 -384.54683 0.0042196785 0.0030336957 0.0092061685 0.00041917133 -384.54683 0 66100 -384.54683 -384.54683 -8.1814694e-05 -0.0001066195 0.0010825309 -0.0012213555 -384.54683 0 66200 -384.54683 -384.54683 -1.7492498e-06 -9.9033776e-07 -2.3798155e-06 -1.877596e-06 -384.54683 0 66265 -384.54683 -384.54683 -4.2152808e-09 -4.2710873e-09 -6.4234343e-09 -1.9513208e-09 -384.54683 0 Loop time of 1.69223 on 1 procs for 783 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.54477739 -384.546831498 -384.546831498 Force two-norm initial, final = 0.526677 1.99685e-11 Force max component initial, final = 0.496972 4.96541e-12 Final line search alpha, max atom move = 1 4.96541e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3865 | 1.3865 | 1.3865 | 0.0 | 81.93 Neigh | 0.12411 | 0.12411 | 0.12411 | 0.0 | 7.33 Comm | 0.049062 | 0.049062 | 0.049062 | 0.0 | 2.90 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.05 Other | | 0.1315 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 184 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66265 -384.51127 -384.51127 136.64853 -80.447937 -9.3921627 499.7857 -384.51127 0 66300 -384.51254 -384.51254 10.384607 45.457788 30.713308 -45.017276 -384.51254 0 66400 -384.51258 -384.51258 5.8989034 -1.3461087 -0.90672636 19.949545 -384.51258 0 66500 -384.51259 -384.51259 2.047362 -0.75686288 -0.57156209 7.4705111 -384.51259 0 66600 -384.51259 -384.51259 0.32432646 0.56011495 0.64460657 -0.23174213 -384.51259 0 66700 -384.51259 -384.51259 0.33862779 -0.029159582 0.40561386 0.63942908 -384.51259 0 66800 -384.51259 -384.51259 0.062166798 0.14379743 -0.051515945 0.094218906 -384.51259 0 66900 -384.51259 -384.51259 0.11764847 0.16167033 0.24747288 -0.056197815 -384.51259 0 67000 -384.51259 -384.51259 0.072166136 0.055697766 0.064764828 0.096035813 -384.51259 0 67100 -384.51259 -384.51259 0.034827279 0.073383332 0.012884531 0.018213974 -384.51259 0 67200 -384.51259 -384.51259 0.0019294148 -0.0011717815 0.0020349458 0.0049250802 -384.51259 0 67300 -384.51259 -384.51259 0.00032976285 0.00025658519 0.001228963 -0.0004962596 -384.51259 0 67400 -384.51259 -384.51259 4.0505653e-07 1.9658139e-06 4.6031553e-07 -1.2109598e-06 -384.51259 0 67491 -384.51259 -384.51259 3.6172288e-10 8.1471251e-10 5.5712024e-10 -2.8666411e-10 -384.51259 0 Loop time of 1.99909 on 1 procs for 1226 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 = -384.511272454 -384.512591825 -384.512591825 Force two-norm initial, final = 0.411093 2.87202e-12 Force max component initial, final = 0.386351 6.62222e-13 Final line search alpha, max atom move = 1 6.62222e-13 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7244 | 1.7244 | 1.7244 | 0.0 | 86.26 Neigh | 0.0765 | 0.0765 | 0.0765 | 0.0 | 3.83 Comm | 0.043335 | 0.043335 | 0.043335 | 0.0 | 2.17 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.0014017 | 0.0014017 | 0.0014017 | 0.0 | 0.07 Other | | 0.1532 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 146 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67491 -384.48445 -384.48445 103.6186 -51.08671 -14.077818 376.02032 -384.48445 0 67500 -384.48508 -384.48508 -77.701658 -173.03722 9.3467022 -69.414456 -384.48508 0 67600 -384.48519 -384.48519 5.5787381 0.82456616 -2.298489 18.210137 -384.48519 0 67700 -384.4852 -384.4852 0.70385279 0.14226522 -0.42042035 2.3897135 -384.4852 0 67800 -384.4852 -384.4852 -0.38455 -0.17417601 -0.61776001 -0.36171399 -384.4852 0 67900 -384.4852 -384.4852 -0.011156149 -0.03725258 0.009659747 -0.0058756128 -384.4852 0 68000 -384.4852 -384.4852 -0.0079173656 0.0077395094 -0.018507891 -0.012983715 -384.4852 0 68100 -384.4852 -384.4852 -0.0088608924 0.0041003178 -0.018310016 -0.012372979 -384.4852 0 68120 -384.4852 -384.4852 -0.0057236813 -0.0039383388 -0.010106812 -0.0031258929 -384.4852 0 Loop time of 1.28382 on 1 procs for 629 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 = -384.484446931 -384.485197534 -384.485197534 Force two-norm initial, final = 0.308905 1.23726e-05 Force max component initial, final = 0.29073 7.81544e-06 Final line search alpha, max atom move = 1 7.81544e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0077 | 1.0077 | 1.0077 | 0.0 | 78.49 Neigh | 0.12325 | 0.12325 | 0.12325 | 0.0 | 9.60 Comm | 0.04187 | 0.04187 | 0.04187 | 0.0 | 3.26 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.05 Other | | 0.1102 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 148 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68120 -384.46532 -384.46532 68.74863 -27.484009 -12.107506 245.8374 -384.46532 0 68200 -384.46565 -384.46565 -5.2650154 0.74538849 0.94735285 -17.487788 -384.46565 0 68300 -384.46565 -384.46565 -1.7700188 0.19637716 0.10789845 -5.6143321 -384.46565 0 68400 -384.46565 -384.46565 0.23572066 0.90088999 0.59211273 -0.78584074 -384.46565 0 68500 -384.46565 -384.46565 0.056993838 0.001185183 0.057674329 0.112122 -384.46565 0 68600 -384.46565 -384.46565 -0.00043111956 -0.00051134447 -0.0012964775 0.00051446325 -384.46565 0 68700 -384.46565 -384.46565 -3.0692536e-05 -0.00032569919 4.2414982e-05 0.0001912066 -384.46565 0 68774 -384.46565 -384.46565 -0.00040408778 -0.00031800065 -0.00043395203 -0.00046031064 -384.46565 0 Loop time of 0.952484 on 1 procs for 654 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 = -384.465321337 -384.465653931 -384.465653931 Force two-norm initial, final = 0.201712 5.49445e-07 Force max component initial, final = 0.190103 3.55937e-07 Final line search alpha, max atom move = 1 3.55937e-07 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80297 | 0.80297 | 0.80297 | 0.0 | 84.30 Neigh | 0.049025 | 0.049025 | 0.049025 | 0.0 | 5.15 Comm | 0.023432 | 0.023432 | 0.023432 | 0.0 | 2.46 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.07 Other | | 0.07622 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 100 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68774 -384.45503 -384.45503 34.69448 -10.721427 -13.278618 128.08348 -384.45503 0 68800 -384.45511 -384.45511 2.7827385 -3.1344505 15.448621 -3.9659554 -384.45511 0 68900 -384.45512 -384.45512 -3.099663 1.9014383 -4.5749493 -6.6254781 -384.45512 0 69000 -384.45512 -384.45512 1.6496576 1.3051489 1.5589524 2.0848716 -384.45512 0 69100 -384.45512 -384.45512 0.034260007 0.030708045 0.031846533 0.040225442 -384.45512 0 69200 -384.45512 -384.45512 -0.0082969943 0.0057565929 -0.01291859 -0.017728986 -384.45512 0 69300 -384.45512 -384.45512 -0.00017201183 -0.00039887858 -0.00011312918 -4.0277197e-06 -384.45512 0 69400 -384.45512 -384.45512 8.4728784e-06 8.5729057e-06 -6.6906199e-08 1.6912636e-05 -384.45512 0 69500 -384.45512 -384.45512 -1.4875271e-06 -2.221125e-07 -2.97362e-06 -1.2668489e-06 -384.45512 0 69552 -384.45512 -384.45512 9.8228336e-08 7.3388811e-08 6.8214923e-08 1.5308127e-07 -384.45512 0 Loop time of 1.22083 on 1 procs for 778 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 = -384.455025463 -384.455120239 -384.455120239 Force two-norm initial, final = 0.105444 1.45699e-10 Force max component initial, final = 0.099053 1.18383e-10 Final line search alpha, max atom move = 1 1.18383e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0522 | 1.0522 | 1.0522 | 0.0 | 86.19 Neigh | 0.011472 | 0.011472 | 0.011472 | 0.0 | 0.94 Comm | 0.023933 | 0.023933 | 0.023933 | 0.0 | 1.96 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.07 Other | | 0.1322 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 69552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69552 -384.45431 -384.45431 2.2899805 13.967837 -16.230081 9.1321856 -384.45431 0 69600 -384.45432 -384.45432 1.5383231 -0.79414688 0.71486939 4.6942468 -384.45432 0 69700 -384.45432 -384.45432 0.15230838 0.22832674 0.20581589 0.022782495 -384.45432 0 69800 -384.45432 -384.45432 0.067070062 0.034375818 0.02547083 0.14136354 -384.45432 0 69900 -384.45432 -384.45432 0.16464138 0.23731502 -0.0077765725 0.26438569 -384.45432 0 70000 -384.45432 -384.45432 -0.0025160705 0.036697914 -0.021763328 -0.022482797 -384.45432 0 70100 -384.45432 -384.45432 -0.00057152297 -0.0021459656 0.00017386569 0.00025753104 -384.45432 0 70200 -384.45432 -384.45432 -7.4111911e-07 4.3424229e-05 -2.2316338e-05 -2.3331248e-05 -384.45432 0 70295 -384.45432 -384.45432 9.3423979e-06 8.8504809e-06 8.2630054e-06 1.0913707e-05 -384.45432 0 Loop time of 0.934537 on 1 procs for 743 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 = -384.454312544 -384.454319155 -384.454319155 Force two-norm initial, final = 0.0202755 1.2637e-08 Force max component initial, final = 0.012552 8.44044e-09 Final line search alpha, max atom move = 1 8.44044e-09 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83362 | 0.83362 | 0.83362 | 0.0 | 89.20 Neigh | 0.0013218 | 0.0013218 | 0.0013218 | 0.0 | 0.14 Comm | 0.02079 | 0.02079 | 0.02079 | 0.0 | 2.22 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.08 Other | | 0.07798 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 70295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70295 -384.46318 -384.46318 -32.488165 36.321683 -17.763468 -116.02271 -384.46318 0 70300 -384.46323 -384.46323 65.488345 110.25847 76.08459 10.121973 -384.46323 0 70400 -384.46326 -384.46326 -6.4773634 -8.7753402 -7.9069546 -2.7497955 -384.46326 0 70500 -384.46326 -384.46326 0.14654023 0.061615505 0.059167066 0.31883812 -384.46326 0 70600 -384.46326 -384.46326 -0.022916809 -0.06782644 0.0022535434 -0.0031775313 -384.46326 0 70700 -384.46326 -384.46326 -0.0089622011 -0.0065871242 -0.011586268 -0.0087132109 -384.46326 0 70800 -384.46326 -384.46326 -0.00038368371 -9.2257549e-05 -0.00093971279 -0.00011908078 -384.46326 0 70858 -384.46326 -384.46326 -0.00022701417 -0.00079433076 -0.00050504784 0.0006183361 -384.46326 0 Loop time of 0.590653 on 1 procs for 563 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 = -384.46317765 -384.463256239 -384.463256239 Force two-norm initial, final = 0.099661 8.76167e-07 Force max component initial, final = 0.08973 6.14272e-07 Final line search alpha, max atom move = 1 6.14272e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50744 | 0.50744 | 0.50744 | 0.0 | 85.91 Neigh | 0.014722 | 0.014722 | 0.014722 | 0.0 | 2.49 Comm | 0.016963 | 0.016963 | 0.016963 | 0.0 | 2.87 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.09 Other | | 0.05088 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 70858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70858 -384.48096 -384.48096 -75.801654 39.665675 -18.859621 -248.21101 -384.48096 0 70900 -384.48127 -384.48127 -13.342051 -12.523477 -15.432383 -12.070292 -384.48127 0 71000 -384.48128 -384.48128 5.7604128 8.6985475 8.0830563 0.49963467 -384.48128 0 71100 -384.48128 -384.48128 2.130824 3.1171458 2.6454289 0.62989726 -384.48128 0 71200 -384.48128 -384.48128 -0.20543876 -1.5988224 1.422999 -0.44049294 -384.48128 0 71300 -384.48128 -384.48128 0.25427423 0.23003923 0.32331899 0.20946446 -384.48128 0 71400 -384.48128 -384.48128 0.079128037 0.14845874 0.097987891 -0.0090625166 -384.48128 0 71500 -384.48128 -384.48128 0.0084414415 -0.12866437 -0.038882451 0.19287115 -384.48128 0 71600 -384.48128 -384.48128 0.0044826568 0.029747472 -0.010493453 -0.0058060486 -384.48128 0 71700 -384.48128 -384.48128 0.025545535 0.023347817 0.022557786 0.030731002 -384.48128 0 71800 -384.48128 -384.48128 0.0036195757 0.02045542 -0.006519314 -0.003077379 -384.48128 0 71900 -384.48128 -384.48128 0.0047390081 -0.00042629026 0.010825767 0.003817548 -384.48128 0 72000 -384.48128 -384.48128 0.00012566985 0.0010620415 -0.00097841151 0.00029337954 -384.48128 0 72100 -384.48128 -384.48128 6.7787663e-08 5.087847e-07 1.1686295e-06 -1.4740512e-06 -384.48128 0 72200 -384.48128 -384.48128 5.0750785e-08 1.0120017e-07 4.0716148e-08 1.0336035e-08 -384.48128 0 72211 -384.48128 -384.48128 -1.8509715e-09 -4.9864237e-10 -1.7699197e-09 -3.2843525e-09 -384.48128 0 Loop time of 1.8288 on 1 procs for 1353 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 = -384.480959671 -384.481284076 -384.481284076 Force two-norm initial, final = 0.204026 7.01005e-12 Force max component initial, final = 0.191955 2.54006e-12 Final line search alpha, max atom move = 1 2.54006e-12 Iterations, force evaluations = 1353 2706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.535 | 1.535 | 1.535 | 0.0 | 83.93 Neigh | 0.084624 | 0.084624 | 0.084624 | 0.0 | 4.63 Comm | 0.067853 | 0.067853 | 0.067853 | 0.0 | 3.71 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.02 Modify | 0.0012774 | 0.0012774 | 0.0012774 | 0.0 | 0.07 Other | | 0.1398 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72211 -384.50669 -384.50669 -121.02912 41.445574 -17.887186 -386.64574 -384.50669 0 72300 -384.50745 -384.50745 -20.753596 -11.38395 -22.613107 -28.263732 -384.50745 0 72400 -384.50746 -384.50746 3.1029059 4.9879828 4.7273866 -0.40665157 -384.50746 0 72500 -384.50746 -384.50746 2.5215259 3.3281715 3.2145982 1.021808 -384.50746 0 72600 -384.50746 -384.50746 -1.2210183 -0.30890365 -1.9895252 -1.3646262 -384.50746 0 72700 -384.50746 -384.50746 0.28297503 0.74418032 -0.21830206 0.32304682 -384.50746 0 72800 -384.50746 -384.50746 0.035346787 0.0068027417 0.052893565 0.046344055 -384.50746 0 72900 -384.50746 -384.50746 0.0090308844 -0.0086747419 -0.0053447166 0.041112112 -384.50746 0 73000 -384.50746 -384.50746 0.0052714821 0.0035072711 -0.001414177 0.013721352 -384.50746 0 73100 -384.50746 -384.50746 2.7554963e-05 4.7028266e-05 8.5854913e-05 -5.0218292e-05 -384.50746 0 73185 -384.50746 -384.50746 -4.3967346e-06 -1.3594196e-05 -1.6733794e-06 2.0773716e-06 -384.50746 0 Loop time of 1.55164 on 1 procs for 974 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 = -384.506687101 -384.507459947 -384.507459947 Force two-norm initial, final = 0.314184 4.80795e-08 Force max component initial, final = 0.298988 1.05098e-08 Final line search alpha, max atom move = 1 1.05098e-08 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2827 | 1.2827 | 1.2827 | 0.0 | 82.66 Neigh | 0.048557 | 0.048557 | 0.048557 | 0.0 | 3.13 Comm | 0.031348 | 0.031348 | 0.031348 | 0.0 | 2.02 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.06 Other | | 0.1879 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 104 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73185 -384.53974 -384.53974 -156.07982 61.736211 -12.520288 -517.45538 -384.53974 0 73200 -384.5409 -384.5409 -29.545756 -38.956981 -39.468534 -10.211753 -384.5409 0 73300 -384.54113 -384.54113 -2.1787747 -1.6739 1.1885118 -6.0509358 -384.54113 0 73400 -384.54113 -384.54113 -0.20487536 0.025659924 -0.34519477 -0.29509124 -384.54113 0 73500 -384.54113 -384.54113 -0.67003526 -0.30216739 -1.3186315 -0.38930692 -384.54113 0 73600 -384.54113 -384.54113 -0.0153529 0.42884244 -0.17008541 -0.30481573 -384.54113 0 73700 -384.54113 -384.54113 0.10516967 0.18082119 0.090619137 0.044068675 -384.54113 0 73800 -384.54113 -384.54113 0.026817633 -0.019722556 -0.089119972 0.18929543 -384.54113 0 73900 -384.54113 -384.54113 -0.015553524 -0.074290345 0.015971449 0.011658324 -384.54113 0 74000 -384.54113 -384.54113 0.0001921362 0.0051413549 -0.0019038851 -0.0026610611 -384.54113 0 74100 -384.54113 -384.54113 4.3290803e-05 -0.00050663758 6.3968341e-05 0.00057254165 -384.54113 0 74200 -384.54113 -384.54113 3.0293361e-05 5.55989e-05 1.741361e-05 1.7867572e-05 -384.54113 0 74300 -384.54113 -384.54113 -1.9053777e-07 4.7698151e-07 -1.6876779e-08 -1.031718e-06 -384.54113 0 74400 -384.54113 -384.54113 1.2555488e-09 7.7853545e-09 3.4241378e-09 -7.4428459e-09 -384.54113 0 74402 -384.54113 -384.54113 1.2586482e-09 7.9440515e-11 8.1207739e-10 2.8844267e-09 -384.54113 0 Loop time of 2.67634 on 1 procs for 1217 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 = -384.539743088 -384.541133648 -384.541133648 Force two-norm initial, final = 0.42 3.64618e-12 Force max component initial, final = 0.400077 2.23031e-12 Final line search alpha, max atom move = 1 2.23031e-12 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1767 | 2.1767 | 2.1767 | 0.0 | 81.33 Neigh | 0.084001 | 0.084001 | 0.084001 | 0.0 | 3.14 Comm | 0.080256 | 0.080256 | 0.080256 | 0.0 | 3.00 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.01 Modify | 0.0014071 | 0.0014071 | 0.0014071 | 0.0 | 0.05 Other | | 0.3338 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 72 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74402 -384.58011 -384.58011 -197.41467 73.603449 -19.48888 -646.35858 -384.58011 0 74500 -384.58217 -384.58217 3.2904547 -9.0308052 3.704037 15.198132 -384.58217 0 74600 -384.58223 -384.58223 -0.68966877 -0.38596069 -0.68855525 -0.99449037 -384.58223 0 74700 -384.58223 -384.58223 0.46947175 0.54442491 0.40724285 0.45674749 -384.58223 0 74800 -384.58223 -384.58223 0.062066509 0.097541293 0.028030256 0.060627979 -384.58223 0 74900 -384.58223 -384.58223 0.0044033312 0.014327605 -0.0005426288 -0.00057498273 -384.58223 0 75000 -384.58223 -384.58223 -0.00051751135 -0.00052834763 -0.00080364606 -0.00022054037 -384.58223 0 75100 -384.58223 -384.58223 2.870053e-05 3.0357222e-05 1.4789705e-05 4.0954662e-05 -384.58223 0 75191 -384.58223 -384.58223 2.231695e-10 3.9457983e-09 1.0576606e-09 -4.3339504e-09 -384.58223 0 Loop time of 0.881543 on 1 procs for 789 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.580105205 -384.58222627 -384.58222627 Force two-norm initial, final = 0.523931 1.02687e-11 Force max component initial, final = 0.49963 3.35052e-12 Final line search alpha, max atom move = 1 3.35052e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71766 | 0.71766 | 0.71766 | 0.0 | 81.41 Neigh | 0.060686 | 0.060686 | 0.060686 | 0.0 | 6.88 Comm | 0.027905 | 0.027905 | 0.027905 | 0.0 | 3.17 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.09 Other | | 0.07436 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 124 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75191 -384.6282 -384.6282 -247.0718 59.504699 -36.9113 -763.8088 -384.6282 0 75200 -384.63035 -384.63035 97.918685 72.713545 191.45798 29.584534 -384.63035 0 75300 -384.63123 -384.63123 2.917614 -7.7229507 -5.0834578 21.55925 -384.63123 0 75400 -384.63126 -384.63126 -10.522408 -3.7758315 -2.4751136 -25.316278 -384.63126 0 75500 -384.63126 -384.63126 -1.9904862 0.35531945 0.2661826 -6.5929605 -384.63126 0 75600 -384.63127 -384.63127 -0.17570506 -0.30597093 -0.22097461 -0.00016964669 -384.63127 0 75700 -384.63127 -384.63127 0.0015766108 0.0027302326 0.0053938673 -0.0033942674 -384.63127 0 75724 -384.63127 -384.63127 -0.010496405 -0.0088530617 -0.012485194 -0.010150959 -384.63127 0 Loop time of 1.15375 on 1 procs for 533 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 = -384.628199727 -384.631265415 -384.631265415 Force two-norm initial, final = 0.618105 1.59699e-05 Force max component initial, final = 0.590268 9.64559e-06 Final line search alpha, max atom move = 1 9.64559e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90101 | 0.90101 | 0.90101 | 0.0 | 78.09 Neigh | 0.11733 | 0.11733 | 0.11733 | 0.0 | 10.17 Comm | 0.044277 | 0.044277 | 0.044277 | 0.0 | 3.84 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.05 Other | | 0.09038 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 182 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75724 -384.68482 -384.68482 -294.30778 30.003415 -52.613425 -860.31332 -384.68482 0 75800 -384.68867 -384.68867 -7.0212517 -33.990362 12.555684 0.37092295 -384.68867 0 75900 -384.68883 -384.68883 5.425197 -4.0082156 -0.91163489 21.195442 -384.68883 0 76000 -384.68883 -384.68883 1.4356494 -0.25502649 -0.17983115 4.7418057 -384.68883 0 76100 -384.68883 -384.68883 -0.97531233 0.59149095 -4.0688417 0.55141374 -384.68883 0 76200 -384.68883 -384.68883 -0.41172915 -0.31556366 -0.49524588 -0.4243779 -384.68883 0 76300 -384.68883 -384.68883 -0.20100407 -0.25633155 -0.12011275 -0.22656791 -384.68883 0 76400 -384.68883 -384.68883 -0.015951069 -0.024175394 -0.0070685276 -0.016609285 -384.68883 0 76409 -384.68883 -384.68883 -0.068156837 -0.070549196 -0.059232613 -0.074688702 -384.68883 0 Loop time of 1.62933 on 1 procs for 685 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.684817198 -384.68883412 -384.68883412 Force two-norm initial, final = 0.696426 9.18077e-05 Force max component initial, final = 0.66463 5.77076e-05 Final line search alpha, max atom move = 1 5.77076e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2786 | 1.2786 | 1.2786 | 0.0 | 78.47 Neigh | 0.15506 | 0.15506 | 0.15506 | 0.0 | 9.52 Comm | 0.044686 | 0.044686 | 0.044686 | 0.0 | 2.74 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.05 Other | | 0.15 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 184 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76409 -384.74982 -384.74982 -314.48058 16.018681 -47.141241 -912.31917 -384.74982 0 76500 -384.75451 -384.75451 -2.8034391 -5.2640605 -5.8057865 2.6595297 -384.75451 0 76600 -384.75454 -384.75454 1.4685782 1.4581122 1.5121366 1.4354858 -384.75454 0 76700 -384.75454 -384.75454 0.47859016 0.80226616 -0.12638036 0.75988468 -384.75454 0 76800 -384.75454 -384.75454 0.17262072 0.20645234 0.25344425 0.05796556 -384.75454 0 76900 -384.75454 -384.75454 0.012048992 0.014856928 0.0050843125 0.016205737 -384.75454 0 77000 -384.75454 -384.75454 0.0015498252 0.0029944214 -0.0034326472 0.0050877014 -384.75454 0 77100 -384.75454 -384.75454 0.00043880268 0.00014386005 0.00075205254 0.00042049546 -384.75454 0 77200 -384.75454 -384.75454 1.2419632e-07 4.2836495e-08 1.1566549e-07 2.1408697e-07 -384.75454 0 77269 -384.75454 -384.75454 1.1276142e-08 4.7614396e-08 -1.6616883e-09 -1.2124282e-08 -384.75454 0 Loop time of 1.04236 on 1 procs for 860 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 = -384.749820889 -384.754538185 -384.754538185 Force two-norm initial, final = 0.739972 3.92172e-11 Force max component initial, final = 0.704542 3.67499e-11 Final line search alpha, max atom move = 1 3.67499e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87666 | 0.87666 | 0.87666 | 0.0 | 84.10 Neigh | 0.04262 | 0.04262 | 0.04262 | 0.0 | 4.09 Comm | 0.030659 | 0.030659 | 0.030659 | 0.0 | 2.94 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.09 Other | | 0.09128 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77269 -384.82122 -384.82122 -309.8936 16.002522 -21.508339 -924.17498 -384.82122 0 77300 -384.82602 -384.82602 -20.877645 14.185135 -26.57301 -50.24506 -384.82602 0 77400 -384.82627 -384.82627 -7.5563968 -3.6024337 -5.521176 -13.545581 -384.82627 0 77500 -384.82628 -384.82628 -3.9079031 -2.0806204 -1.7847033 -7.8583856 -384.82628 0 77600 -384.82628 -384.82628 -1.6459825 -0.18022369 -0.15503831 -4.6026857 -384.82628 0 77700 -384.82628 -384.82628 -0.62448073 -0.0060228503 -0.50126304 -1.3661563 -384.82628 0 77800 -384.82628 -384.82628 -0.13799914 -0.16540974 0.021061622 -0.26964931 -384.82628 0 77900 -384.82628 -384.82628 0.2967488 0.46285229 0.10876375 0.31863037 -384.82628 0 78000 -384.82628 -384.82628 0.60333254 0.54360941 0.84002301 0.42636521 -384.82628 0 78100 -384.82628 -384.82628 0.011753678 0.014016727 0.0060115271 0.015232779 -384.82628 0 78200 -384.82628 -384.82628 0.0041632982 0.0074877395 0.0031732846 0.0018288705 -384.82628 0 78300 -384.82628 -384.82628 0.0023224405 0.0038052773 0.00028413784 0.0028779065 -384.82628 0 78400 -384.82628 -384.82628 4.2561388e-06 4.3829004e-06 5.9045307e-06 2.4809851e-06 -384.82628 0 78500 -384.82628 -384.82628 -1.1772935e-08 -1.4154459e-08 -1.2031105e-08 -9.1332423e-09 -384.82628 0 78529 -384.82628 -384.82628 1.0152175e-09 1.2650979e-10 -1.2616684e-09 4.180811e-09 -384.82628 0 Loop time of 2.05422 on 1 procs for 1260 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 = -384.821217598 -384.826282186 -384.826282186 Force two-norm initial, final = 0.751291 6.00867e-12 Force max component initial, final = 0.713425 3.22802e-12 Final line search alpha, max atom move = 1 3.22802e-12 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6812 | 1.6812 | 1.6812 | 0.0 | 81.84 Neigh | 0.12816 | 0.12816 | 0.12816 | 0.0 | 6.24 Comm | 0.075907 | 0.075907 | 0.075907 | 0.0 | 3.70 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.01 Modify | 0.0013797 | 0.0013797 | 0.0013797 | 0.0 | 0.07 Other | | 0.1673 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 131 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78529 -384.89549 -384.89549 -281.43621 17.870104 21.96172 -884.14047 -384.89549 0 78600 -384.90039 -384.90039 -15.886433 -20.682208 -38.145086 11.167997 -384.90039 0 78700 -384.90044 -384.90044 3.4803104 4.2989204 2.8025291 3.3394816 -384.90044 0 78800 -384.90044 -384.90044 0.21389647 0.26843303 0.1899264 0.18332999 -384.90044 0 78900 -384.90044 -384.90044 -0.34118799 -0.60059959 -0.43973309 0.016768729 -384.90044 0 79000 -384.90044 -384.90044 -0.051446645 -0.089781465 0.028811987 -0.093370456 -384.90044 0 79100 -384.90044 -384.90044 -0.03034819 -0.02818617 -0.02337066 -0.039487739 -384.90044 0 79200 -384.90044 -384.90044 -0.01194966 -0.0032195591 -0.024424586 -0.0082048334 -384.90044 0 79300 -384.90044 -384.90044 -0.02207022 -0.051846323 -0.021948799 0.0075844632 -384.90044 0 79372 -384.90044 -384.90044 -0.00078874952 -0.0033953579 0.00026796967 0.00076113968 -384.90044 0 Loop time of 1.99342 on 1 procs for 843 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 = -384.895489346 -384.900440679 -384.900440679 Force two-norm initial, final = 0.721747 3.36969e-06 Force max component initial, final = 0.682272 2.61877e-06 Final line search alpha, max atom move = 1 2.61877e-06 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6362 | 1.6362 | 1.6362 | 0.0 | 82.08 Neigh | 0.086752 | 0.086752 | 0.086752 | 0.0 | 4.35 Comm | 0.092992 | 0.092992 | 0.092992 | 0.0 | 4.66 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.05 Other | | 0.1764 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 62 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 : 79372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79372 -384.96803 -384.96803 -243.01815 4.9364373 74.113365 -808.10425 -384.96803 0 79400 -384.97218 -384.97218 18.825003 20.483322 16.354777 19.636912 -384.97218 0 79500 -384.97244 -384.97244 0.59542925 -0.31423999 2.5282259 -0.42769818 -384.97244 0 79600 -384.97244 -384.97244 3.6161526 4.2809591 1.6280034 4.9394953 -384.97244 0 79700 -384.97244 -384.97244 1.0735464 1.5060893 1.8114535 -0.096903491 -384.97244 0 79800 -384.97244 -384.97244 0.034911994 0.035960697 0.037857407 0.03091788 -384.97244 0 79900 -384.97244 -384.97244 -0.0089992228 -0.0076033899 -0.010787419 -0.0086068598 -384.97244 0 80000 -384.97244 -384.97244 -0.00024742484 -0.00012032895 -0.00034790567 -0.00027403991 -384.97244 0 80100 -384.97244 -384.97244 1.4458847e-08 -1.0768279e-06 8.786196e-07 2.415848e-07 -384.97244 0 80151 -384.97244 -384.97244 3.5119028e-09 8.2726269e-09 2.6452821e-09 -3.8220071e-10 -384.97244 0 Loop time of 1.66871 on 1 procs for 779 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 = -384.968031155 -384.972439063 -384.972439063 Force two-norm initial, final = 0.664808 7.5105e-12 Force max component initial, final = 0.623401 6.37896e-12 Final line search alpha, max atom move = 1 6.37896e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4649 | 1.4649 | 1.4649 | 0.0 | 87.78 Neigh | 0.06009 | 0.06009 | 0.06009 | 0.0 | 3.60 Comm | 0.039489 | 0.039489 | 0.039489 | 0.0 | 2.37 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.05 Other | | 0.1032 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 80151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80151 -385.03389 -385.03389 -202.25692 -30.213323 122.79013 -699.34758 -385.03389 0 80200 -385.03731 -385.03731 32.951804 24.258283 41.75225 32.844878 -385.03731 0 80300 -385.03741 -385.03741 -3.9804231 -6.4565507 -0.066540633 -5.4181781 -385.03741 0 80400 -385.03741 -385.03741 0.013118096 -0.2022113 -0.091610215 0.33317581 -385.03741 0 80500 -385.03741 -385.03741 -0.17108878 -0.41356578 0.06446653 -0.1641671 -385.03741 0 80600 -385.03741 -385.03741 -0.31920749 -0.29375201 -0.32947264 -0.33439781 -385.03741 0 80661 -385.03741 -385.03741 -0.011641078 0.034892207 0.093193856 -0.1630093 -385.03741 0 Loop time of 0.636172 on 1 procs for 510 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 = -385.033887118 -385.037408136 -385.037408136 Force two-norm initial, final = 0.583662 0.000147923 Force max component initial, final = 0.539363 0.000125754 Final line search alpha, max atom move = 1 0.000125754 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52247 | 0.52247 | 0.52247 | 0.0 | 82.13 Neigh | 0.03518 | 0.03518 | 0.03518 | 0.0 | 5.53 Comm | 0.018616 | 0.018616 | 0.018616 | 0.0 | 2.93 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.09 Other | | 0.05925 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80661 -385.08841 -385.08841 -159.75242 -81.448129 163.83999 -561.64912 -385.08841 0 80700 -385.09072 -385.09072 4.1481271 38.203588 -52.672102 26.912895 -385.09072 0 80800 -385.09081 -385.09081 0.024003725 0.15086878 -1.2616339 1.1827763 -385.09081 0 80900 -385.09081 -385.09081 2.7043631 3.4354482 3.7671068 0.91053428 -385.09081 0 81000 -385.09081 -385.09081 0.00073791766 0.0069363445 -0.01637237 0.011649779 -385.09081 0 81100 -385.09081 -385.09081 -0.00010306819 -0.0011351627 -0.003197202 0.0040231601 -385.09081 0 81200 -385.09081 -385.09081 0.00052462612 0.00039250308 0.00058486786 0.00059650743 -385.09081 0 81287 -385.09081 -385.09081 -1.7496308e-05 -2.0106912e-05 -1.552597e-05 -1.6856042e-05 -385.09081 0 Loop time of 0.761268 on 1 procs for 626 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 = -385.088406019 -385.090812224 -385.090812224 Force two-norm initial, final = 0.484502 3.07316e-08 Force max component initial, final = 0.433077 1.55009e-08 Final line search alpha, max atom move = 1 1.55009e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6302 | 0.6302 | 0.6302 | 0.0 | 82.78 Neigh | 0.02725 | 0.02725 | 0.02725 | 0.0 | 3.58 Comm | 0.026531 | 0.026531 | 0.026531 | 0.0 | 3.49 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.10 Other | | 0.07644 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81287 -385.12789 -385.12789 -114.35517 -140.09393 198.36045 -401.33204 -385.12789 0 81300 -385.12895 -385.12895 -1.5570717 66.59843 5.8764958 -77.146141 -385.12895 0 81400 -385.12916 -385.12916 1.8504474 -0.044127413 3.6420652 1.9534043 -385.12916 0 81500 -385.12917 -385.12917 3.1234319 2.4278924 -0.13365463 7.076058 -385.12917 0 81600 -385.12917 -385.12917 0.047014312 0.22249477 0.11263457 -0.19408641 -385.12917 0 81700 -385.12917 -385.12917 0.41492408 0.57164064 0.43499202 0.23813959 -385.12917 0 81800 -385.12917 -385.12917 -0.0040481701 -0.0062324316 -0.0049769968 -0.00093508179 -385.12917 0 81900 -385.12917 -385.12917 -0.0011347326 0.00079204955 -0.0039077294 -0.00028851782 -385.12917 0 82000 -385.12917 -385.12917 -0.00089783263 0.0021444102 -0.0027115315 -0.0021263767 -385.12917 0 82100 -385.12917 -385.12917 -0.001368681 -0.0025293437 -0.0015991304 2.2431169e-05 -385.12917 0 82200 -385.12917 -385.12917 -3.3656803e-06 -4.8015248e-06 -2.1104798e-05 1.5809282e-05 -385.12917 0 82300 -385.12917 -385.12917 -6.2741191e-09 1.3523126e-08 1.7734779e-07 -2.0969327e-07 -385.12917 0 82400 -385.12917 -385.12917 1.4610497e-08 5.375593e-09 -1.6751701e-09 4.0131069e-08 -385.12917 0 82418 -385.12917 -385.12917 3.0785415e-09 -9.93558e-10 7.236498e-09 2.9926845e-09 -385.12917 0 Loop time of 1.2932 on 1 procs for 1131 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 = -385.127891063 -385.129171282 -385.129171282 Force two-norm initial, final = 0.381076 9.4661e-12 Force max component initial, final = 0.309409 5.57691e-12 Final line search alpha, max atom move = 1 5.57691e-12 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1133 | 1.1133 | 1.1133 | 0.0 | 86.09 Neigh | 0.02667 | 0.02667 | 0.02667 | 0.0 | 2.06 Comm | 0.036983 | 0.036983 | 0.036983 | 0.0 | 2.86 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.02 Modify | 0.0011802 | 0.0011802 | 0.0011802 | 0.0 | 0.09 Other | | 0.1149 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22482 ave 22482 max 22482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22482 Ave neighs/atom = 193.81 Neighbor list builds = 52 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 : 82418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82418 -385.15039 -385.15039 -63.139355 -192.24339 225.57582 -222.7505 -385.15039 0 82500 -385.15084 -385.15084 2.8948874 3.7098403 -3.1260578 8.1008798 -385.15084 0 82600 -385.15085 -385.15085 -4.2591878 -3.6068635 -7.1018717 -2.0688282 -385.15085 0 82700 -385.15085 -385.15085 -0.27612539 -0.5071573 -0.13274637 -0.1884725 -385.15085 0 82800 -385.15085 -385.15085 -0.045231358 -0.29134646 -0.092715957 0.24836834 -385.15085 0 82900 -385.15085 -385.15085 0.0073939729 0.060499027 0.0046357464 -0.042952855 -385.15085 0 83000 -385.15085 -385.15085 8.382885e-05 1.5836947e-05 0.00011138212 0.00012426749 -385.15085 0 83100 -385.15085 -385.15085 -1.7554492e-06 -2.5577317e-06 -1.1014721e-06 -1.6071436e-06 -385.15085 0 83200 -385.15085 -385.15085 -3.3747636e-08 -2.4960671e-08 -5.0390557e-08 -2.5891681e-08 -385.15085 0 83204 -385.15085 -385.15085 -1.6537621e-09 -3.2847122e-09 -1.3566261e-09 -3.1994791e-10 -385.15085 0 Loop time of 0.880423 on 1 procs for 786 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.150391544 -385.150848983 -385.150848983 Force two-norm initial, final = 0.294013 6.82943e-12 Force max component initial, final = 0.173889 2.53241e-12 Final line search alpha, max atom move = 1 2.53241e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7516 | 0.7516 | 0.7516 | 0.0 | 85.37 Neigh | 0.021167 | 0.021167 | 0.021167 | 0.0 | 2.40 Comm | 0.02584 | 0.02584 | 0.02584 | 0.0 | 2.93 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.09 Other | | 0.08082 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 83204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83204 -385.15637 -385.15637 -15.487284 -235.56807 244.13032 -55.024107 -385.15637 0 83300 -385.15647 -385.15647 -0.47486055 2.1868428 -3.0116804 -0.5997441 -385.15647 0 83400 -385.15647 -385.15647 0.28183978 0.061564678 -0.80306887 1.5870235 -385.15647 0 83500 -385.15647 -385.15647 -0.098208184 -0.37140101 -0.068069909 0.14484637 -385.15647 0 83600 -385.15647 -385.15647 0.053617656 0.062870577 0.034794109 0.06318828 -385.15647 0 83700 -385.15647 -385.15647 0.00031956298 3.8060696e-05 0.00044679878 0.00047382946 -385.15647 0 83800 -385.15647 -385.15647 -9.5183205e-08 -2.4229567e-07 -2.7316204e-07 2.299081e-07 -385.15647 0 83900 -385.15647 -385.15647 1.2866731e-09 1.2343028e-07 4.098843e-09 -1.236691e-07 -385.15647 0 83909 -385.15647 -385.15647 -4.369343e-08 -2.440969e-08 -6.5830712e-08 -4.0839887e-08 -385.15647 0 Loop time of 0.799248 on 1 procs for 705 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 = -385.156368918 -385.15646661 -385.15646661 Force two-norm initial, final = 0.265777 6.29106e-11 Force max component initial, final = 0.188179 5.07255e-11 Final line search alpha, max atom move = 1 5.07255e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70014 | 0.70014 | 0.70014 | 0.0 | 87.60 Neigh | 0.0053573 | 0.0053573 | 0.0053573 | 0.0 | 0.67 Comm | 0.02188 | 0.02188 | 0.02188 | 0.0 | 2.74 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.10 Other | | 0.07094 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 83909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83909 -385.14932 -385.14932 21.509274 2.9986986 -12.639178 74.1683 -385.14932 0 84000 -385.14936 -385.14936 0.84548387 3.7530129 0.24033663 -1.4568979 -385.14936 0 84100 -385.14936 -385.14936 0.13501881 0.4518669 0.035374008 -0.082184481 -385.14936 0 84200 -385.14936 -385.14936 0.0037636083 0.0037533625 0.0035602262 0.003977236 -385.14936 0 84300 -385.14936 -385.14936 0.00011311316 0.00011548622 0.00010689479 0.00011695848 -385.14936 0 84400 -385.14936 -385.14936 -9.2191312e-09 1.6373874e-08 -3.3233354e-08 -1.0797914e-08 -385.14936 0 84404 -385.14936 -385.14936 1.567508e-08 3.1402613e-08 1.2514298e-08 3.1083302e-09 -385.14936 0 Loop time of 0.54903 on 1 procs for 495 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 = -385.149317575 -385.149363419 -385.149363419 Force two-norm initial, final = 0.0624885 2.62303e-11 Force max component initial, final = 0.0571692 2.42059e-11 Final line search alpha, max atom move = 1 2.42059e-11 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47584 | 0.47584 | 0.47584 | 0.0 | 86.67 Neigh | 0.0061269 | 0.0061269 | 0.0061269 | 0.0 | 1.12 Comm | 0.015792 | 0.015792 | 0.015792 | 0.0 | 2.88 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.10 Other | | 0.05063 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 84404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84404 -385.13991 -385.13991 28.758491 -259.88535 245.68149 100.47934 -385.13991 0 84500 -385.14006 -385.14006 -1.0425118 -0.18900696 -0.87169573 -2.0668326 -385.14006 0 84600 -385.14006 -385.14006 0.114421 -0.12582391 -0.23850435 0.70759124 -385.14006 0 84700 -385.14006 -385.14006 -0.19202637 -0.30225397 0.1100645 -0.38388963 -385.14006 0 84800 -385.14006 -385.14006 0.037190603 -0.077166532 0.10346282 0.085275521 -385.14006 0 84900 -385.14006 -385.14006 -0.011374765 -0.010979649 -0.0051602428 -0.017984405 -385.14006 0 84986 -385.14006 -385.14006 -0.0013307701 -0.001080196 -0.0018517219 -0.0010603923 -385.14006 0 Loop time of 0.640833 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 = -385.139911489 -385.140058424 -385.140058424 Force two-norm initial, final = 0.288083 1.85515e-06 Force max component initial, final = 0.200325 1.42695e-06 Final line search alpha, max atom move = 1 1.42695e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55632 | 0.55632 | 0.55632 | 0.0 | 86.81 Neigh | 0.0061147 | 0.0061147 | 0.0061147 | 0.0 | 0.95 Comm | 0.018369 | 0.018369 | 0.018369 | 0.0 | 2.87 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.09 Other | | 0.05933 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84986 -385.12096 -385.12096 49.037746 -269.88879 236.95242 180.04961 -385.12096 0 85000 -385.12125 -385.12125 -7.9043972 21.228085 -16.209027 -28.73225 -385.12125 0 85100 -385.12129 -385.12129 -0.36809302 -0.37727412 -0.29532684 -0.4316781 -385.12129 0 85200 -385.12129 -385.12129 0.14573675 0.1182382 0.18578639 0.13318567 -385.12129 0 85300 -385.12129 -385.12129 0.021596217 0.035172629 0.0042673008 0.025348722 -385.12129 0 85400 -385.12129 -385.12129 0.043160038 0.034971084 0.063666453 0.030842577 -385.12129 0 85500 -385.12129 -385.12129 0.0077256946 0.021704935 -0.0035277896 0.0049999388 -385.12129 0 85600 -385.12129 -385.12129 0.00075155993 0.0013975008 1.1646529e-05 0.00084553248 -385.12129 0 85700 -385.12129 -385.12129 -5.6873914e-06 6.4381623e-05 4.4541365e-05 -0.00012598516 -385.12129 0 85791 -385.12129 -385.12129 -7.4418331e-10 6.9180134e-09 -4.0008438e-09 -5.1497195e-09 -385.12129 0 Loop time of 0.89647 on 1 procs for 805 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 = -385.120957882 -385.121288865 -385.121288865 Force two-norm initial, final = 0.315274 1.27256e-11 Force max component initial, final = 0.208044 5.33488e-12 Final line search alpha, max atom move = 1 5.33488e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77886 | 0.77886 | 0.77886 | 0.0 | 86.88 Neigh | 0.0072043 | 0.0072043 | 0.0072043 | 0.0 | 0.80 Comm | 0.025918 | 0.025918 | 0.025918 | 0.0 | 2.89 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.11 Other | | 0.08333 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 85791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85791 -385.09647 -385.09647 64.08345 -245.81146 217.86677 220.19505 -385.09647 0 85800 -385.09686 -385.09686 -68.158318 26.686444 -136.89768 -94.26372 -385.09686 0 85900 -385.09693 -385.09693 3.3869795 0.50947006 -1.1606864 10.812155 -385.09693 0 86000 -385.09694 -385.09694 -0.038798204 0.30266527 0.056985678 -0.47604556 -385.09694 0 86100 -385.09694 -385.09694 0.026275744 0.12003194 0.10723037 -0.14843508 -385.09694 0 86200 -385.09694 -385.09694 -0.0047958371 0.001799491 0.0074850527 -0.023672055 -385.09694 0 86265 -385.09694 -385.09694 -0.00011584783 -1.8015272e-05 8.151096e-05 -0.00041103917 -385.09694 0 Loop time of 0.536272 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 = energy tolerance Energy initial, next-to-last, final = -385.096472045 -385.096935184 -385.096935184 Force two-norm initial, final = 0.313794 6.45679e-07 Force max component initial, final = 0.189496 3.16842e-07 Final line search alpha, max atom move = 1 3.16842e-07 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45859 | 0.45859 | 0.45859 | 0.0 | 85.51 Neigh | 0.012285 | 0.012285 | 0.012285 | 0.0 | 2.29 Comm | 0.015773 | 0.015773 | 0.015773 | 0.0 | 2.94 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.09 Other | | 0.04907 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22482 ave 22482 max 22482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22482 Ave neighs/atom = 193.81 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86265 -385.06984 -385.06984 88.340063 -171.81586 192.5969 244.23915 -385.06984 0 86300 -385.07033 -385.07033 2.5521118 -1.2549667 8.0516613 0.85964088 -385.07033 0 86400 -385.07034 -385.07034 0.72442845 0.80086168 0.86526806 0.50715562 -385.07034 0 86500 -385.07034 -385.07034 0.82336771 0.89512555 0.94846351 0.62651406 -385.07034 0 86600 -385.07034 -385.07034 0.024665781 -0.051404009 0.20162869 -0.076227343 -385.07034 0 86678 -385.07034 -385.07034 -0.0034760493 0.034675455 -0.02689942 -0.018204182 -385.07034 0 Loop time of 0.918461 on 1 procs for 413 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 = -385.069839292 -385.07034412 -385.07034412 Force two-norm initial, final = 0.285369 3.683e-05 Force max component initial, final = 0.188295 2.6741e-05 Final line search alpha, max atom move = 1 2.6741e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78619 | 0.78619 | 0.78619 | 0.0 | 85.60 Neigh | 0.026336 | 0.026336 | 0.026336 | 0.0 | 2.87 Comm | 0.01364 | 0.01364 | 0.01364 | 0.0 | 1.49 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.01 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.05 Other | | 0.09177 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 86678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86678 -385.04382 -385.04382 113.89364 -73.334909 159.62774 255.38808 -385.04382 0 86700 -385.04428 -385.04428 -10.151545 -0.51593694 -28.127774 -1.810924 -385.04428 0 86800 -385.0443 -385.0443 2.5697488 -0.3092271 7.5372456 0.48122789 -385.0443 0 86900 -385.0443 -385.0443 -0.36876844 -0.24136345 -0.45127506 -0.41366682 -385.0443 0 87000 -385.04431 -385.04431 0.025905674 0.011240299 -0.13412015 0.20059687 -385.04431 0 87100 -385.04431 -385.04431 -0.042030541 -0.04108733 -0.049406965 -0.035597327 -385.04431 0 87200 -385.04431 -385.04431 0.010424179 0.010231209 0.010854398 0.01018693 -385.04431 0 87300 -385.04431 -385.04431 0.00015572056 0.00051938956 0.00016159173 -0.00021381962 -385.04431 0 87400 -385.04431 -385.04431 6.7100797e-07 5.8702829e-06 -4.4357553e-06 5.7849627e-07 -385.04431 0 87492 -385.04431 -385.04431 1.4703474e-07 6.6019742e-07 -5.014911e-07 2.8239791e-07 -385.04431 0 Loop time of 0.927649 on 1 procs for 814 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.043819116 -385.044305018 -385.044305018 Force two-norm initial, final = 0.250987 7.23164e-10 Force max component initial, final = 0.196906 5.09135e-10 Final line search alpha, max atom move = 1 5.09135e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80265 | 0.80265 | 0.80265 | 0.0 | 86.52 Neigh | 0.0134 | 0.0134 | 0.0134 | 0.0 | 1.44 Comm | 0.026365 | 0.026365 | 0.026365 | 0.0 | 2.84 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.09 Other | | 0.08421 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 87492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87492 -385.02095 -385.02095 122.84457 6.0905036 119.71234 242.73086 -385.02095 0 87500 -385.02122 -385.02122 97.703149 70.315715 161.10275 61.690987 -385.02122 0 87600 -385.02132 -385.02132 -6.5435102 -3.4147075 -13.421778 -2.7940452 -385.02132 0 87700 -385.02132 -385.02132 0.3440918 0.39449045 0.74043489 -0.10264992 -385.02132 0 87800 -385.02132 -385.02132 -0.14353151 -0.089985133 -0.5148452 0.17423579 -385.02132 0 87900 -385.02132 -385.02132 -0.10026657 -0.031539033 -0.14534318 -0.12391749 -385.02132 0 88000 -385.02132 -385.02132 0.001802922 0.0017114769 0.0016099487 0.0020873404 -385.02132 0 88100 -385.02132 -385.02132 0.0002782853 0.0002118682 0.00029836851 0.00032461918 -385.02132 0 88200 -385.02132 -385.02132 4.6572643e-09 -4.7389511e-07 -2.6331247e-07 7.5117937e-07 -385.02132 0 88247 -385.02132 -385.02132 -5.4616808e-07 -4.1117212e-07 -7.5655872e-07 -4.7077339e-07 -385.02132 0 Loop time of 0.802774 on 1 procs for 755 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 = -385.020946955 -385.021319438 -385.021319438 Force two-norm initial, final = 0.218414 7.69885e-10 Force max component initial, final = 0.187169 5.83445e-10 Final line search alpha, max atom move = 1 5.83445e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68844 | 0.68844 | 0.68844 | 0.0 | 85.76 Neigh | 0.026197 | 0.026197 | 0.026197 | 0.0 | 3.26 Comm | 0.021988 | 0.021988 | 0.021988 | 0.0 | 2.74 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.09 Other | | 0.06526 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 88247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88247 -385.00366 -385.00366 105.79137 40.363586 75.381678 201.62886 -385.00366 0 88300 -385.00386 -385.00386 -2.3930421 -2.9229723 -3.0053121 -1.2508418 -385.00386 0 88400 -385.00386 -385.00386 -0.3563699 -0.66311138 -0.28162338 -0.12437495 -385.00386 0 88500 -385.00386 -385.00386 -0.086734198 -0.006268776 0.041974151 -0.29590797 -385.00386 0 88600 -385.00386 -385.00386 1.0754389e-05 -0.045418113 0.066891288 -0.021440912 -385.00386 0 88700 -385.00386 -385.00386 0.00012846396 -0.001078906 -0.0003036692 0.0017679671 -385.00386 0 88800 -385.00386 -385.00386 1.3784661e-06 -7.3479768e-06 4.6828235e-07 1.1015093e-05 -385.00386 0 88900 -385.00386 -385.00386 1.0236387e-08 4.7966451e-08 1.7814928e-08 -3.5072218e-08 -385.00386 0 88927 -385.00386 -385.00386 -2.2776846e-08 -1.0968872e-08 -3.8979637e-08 -1.838203e-08 -385.00386 0 Loop time of 0.693271 on 1 procs for 680 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 = -385.003657759 -385.003864049 -385.003864049 Force two-norm initial, final = 0.174825 4.14224e-11 Force max component initial, final = 0.155496 3.00648e-11 Final line search alpha, max atom move = 1 3.00648e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59825 | 0.59825 | 0.59825 | 0.0 | 86.29 Neigh | 0.014125 | 0.014125 | 0.014125 | 0.0 | 2.04 Comm | 0.019801 | 0.019801 | 0.019801 | 0.0 | 2.86 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.09 Other | | 0.06033 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 88927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88927 -384.99402 -384.99402 65.279614 39.714472 27.637562 128.48681 -384.99402 0 89000 -384.99408 -384.99408 3.2296266 2.5839866 0.66134629 6.4435468 -384.99408 0 89100 -384.99408 -384.99408 1.6745388 2.0229246 1.9187961 1.0818958 -384.99408 0 89200 -384.99408 -384.99408 0.022075329 -0.11918746 0.075637147 0.1097763 -384.99408 0 89300 -384.99408 -384.99408 0.0041153579 0.019399917 -0.0046957694 -0.0023580739 -384.99408 0 89400 -384.99408 -384.99408 -0.0011926391 -0.0038474098 -0.0019808679 0.0022503604 -384.99408 0 89500 -384.99408 -384.99408 -1.6312117e-06 -2.7751055e-05 0.00010581194 -8.2954517e-05 -384.99408 0 89600 -384.99408 -384.99408 3.5503332e-07 -1.5059492e-06 1.4822425e-06 1.0888066e-06 -384.99408 0 89629 -384.99408 -384.99408 1.2748895e-08 3.2624822e-08 5.0865181e-08 -4.5243319e-08 -384.99408 0 Loop time of 0.730324 on 1 procs for 702 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 = -384.99401597 -384.994077177 -384.994077177 Force two-norm initial, final = 0.108131 7.23375e-11 Force max component initial, final = 0.099099 3.9235e-11 Final line search alpha, max atom move = 1 3.9235e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62729 | 0.62729 | 0.62729 | 0.0 | 85.89 Neigh | 0.018705 | 0.018705 | 0.018705 | 0.0 | 2.56 Comm | 0.020808 | 0.020808 | 0.020808 | 0.0 | 2.85 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.09 Other | | 0.06269 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 89629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89629 -384.9929 -384.9929 7.2806282 21.223972 -23.648629 24.266541 -384.9929 0 89700 -384.99291 -384.99291 0.2079022 -0.057126633 -0.34431121 1.0251444 -384.99291 0 89800 -384.99291 -384.99291 0.31494495 0.67562456 0.39059391 -0.12138364 -384.99291 0 89900 -384.99291 -384.99291 0.13273796 -0.19404373 0.073635772 0.51862182 -384.99291 0 90000 -384.99291 -384.99291 0.0082191507 -0.05246883 0.073105016 0.004021267 -384.99291 0 90100 -384.99291 -384.99291 0.0028372735 0.0047803229 0.0023571056 0.0013743921 -384.99291 0 90200 -384.99291 -384.99291 2.9280696e-05 1.3436701e-05 3.6618781e-05 3.7786607e-05 -384.99291 0 90300 -384.99291 -384.99291 -1.1765644e-06 -4.5911733e-06 -4.595976e-06 5.6574562e-06 -384.99291 0 90393 -384.99291 -384.99291 2.7277889e-08 -1.0923427e-07 1.142353e-07 7.6832633e-08 -384.99291 0 Loop time of 0.787814 on 1 procs for 764 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 = -384.992901238 -384.992913571 -384.992913571 Force two-norm initial, final = 0.0332458 1.38456e-10 Force max component initial, final = 0.0187174 8.81159e-11 Final line search alpha, max atom move = 1 8.81159e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69159 | 0.69159 | 0.69159 | 0.0 | 87.79 Neigh | 0.003443 | 0.003443 | 0.003443 | 0.0 | 0.44 Comm | 0.021938 | 0.021938 | 0.021938 | 0.0 | 2.78 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.10 Other | | 0.06993 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 90393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90393 -384.99961 -384.99961 -58.921514 -9.2216666 -73.620112 -93.922762 -384.99961 0 90400 -384.99969 -384.99969 -5.9768045 -13.428549 -2.0937054 -2.4081595 -384.99969 0 90500 -384.99971 -384.99971 2.3153413 2.9401651 0.77684391 3.2290148 -384.99971 0 90600 -384.99971 -384.99971 -0.5204654 -0.32433734 -1.2227352 -0.014323635 -384.99971 0 90700 -384.99971 -384.99971 -0.17613725 -0.11109308 -0.17855695 -0.23876173 -384.99971 0 90800 -384.99971 -384.99971 -0.014609869 -0.10969129 -0.013334623 0.079196304 -384.99971 0 90878 -384.99971 -384.99971 -0.027495187 -0.024475055 -0.019029898 -0.038980606 -384.99971 0 Loop time of 0.51841 on 1 procs for 485 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 = -384.999608714 -384.999712862 -384.999712862 Force two-norm initial, final = 0.0990865 3.87319e-05 Force max component initial, final = 0.0724453 3.00665e-05 Final line search alpha, max atom move = 1 3.00665e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45037 | 0.45037 | 0.45037 | 0.0 | 86.88 Neigh | 0.0068223 | 0.0068223 | 0.0068223 | 0.0 | 1.32 Comm | 0.014622 | 0.014622 | 0.014622 | 0.0 | 2.82 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.10 Other | | 0.04597 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 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 : 90878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90878 -385.01256 -385.01256 -119.8695 -22.275245 -121.58125 -215.75201 -385.01256 0 90900 -385.01285 -385.01285 -2.8431251 -25.15578 10.216763 6.409641 -385.01285 0 91000 -385.01289 -385.01289 2.6026352 2.2826049 1.5789879 3.9463129 -385.01289 0 91100 -385.01289 -385.01289 1.2568022 0.77296409 2.3507057 0.6467368 -385.01289 0 91200 -385.01289 -385.01289 0.37823653 0.034281572 0.38573006 0.71469797 -385.01289 0 91300 -385.01289 -385.01289 0.05576997 0.039328286 0.058077984 0.069903639 -385.01289 0 91400 -385.01289 -385.01289 0.018826538 0.040476301 -0.0084865383 0.024489852 -385.01289 0 91500 -385.01289 -385.01289 0.014496724 0.0089621846 0.031939732 0.0025882568 -385.01289 0 91508 -385.01289 -385.01289 0.059342118 0.0018938279 0.1133139 0.062818622 -385.01289 0 Loop time of 0.764747 on 1 procs for 630 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.012559557 -385.01288759 -385.01288759 Force two-norm initial, final = 0.20082 0.000101988 Force max component initial, final = 0.166406 8.73875e-05 Final line search alpha, max atom move = 1 8.73875e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66548 | 0.66548 | 0.66548 | 0.0 | 87.02 Neigh | 0.020938 | 0.020938 | 0.020938 | 0.0 | 2.74 Comm | 0.019686 | 0.019686 | 0.019686 | 0.0 | 2.57 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.08 Other | | 0.05788 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 44 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 : 91508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91508 -385.03024 -385.03024 -155.5454 13.837499 -164.37557 -316.09814 -385.03024 0 91600 -385.03085 -385.03085 4.742224 5.3883513 2.610681 6.2276397 -385.03085 0 91700 -385.03085 -385.03085 0.1409521 0.39034131 0.62048652 -0.58797153 -385.03085 0 91800 -385.03086 -385.03086 0.034018782 0.06591773 0.063486333 -0.027347716 -385.03086 0 91900 -385.03086 -385.03086 -0.066297948 -0.13376621 -0.070275624 0.0051479897 -385.03086 0 92000 -385.03086 -385.03086 0.0017428381 0.0047898702 0.0071075068 -0.0066688628 -385.03086 0 92100 -385.03086 -385.03086 0.00015343651 0.0016902354 -0.0010288743 -0.00020105155 -385.03086 0 92200 -385.03086 -385.03086 2.1883303e-05 0.00013612337 -0.00037859662 0.00030812315 -385.03086 0 92300 -385.03086 -385.03086 2.5029856e-08 -2.1853032e-07 -2.9152681e-07 5.8514669e-07 -385.03086 0 92360 -385.03086 -385.03086 2.1653281e-10 -2.8035485e-09 -1.9515479e-09 5.4046948e-09 -385.03086 0 Loop time of 0.919025 on 1 procs for 852 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 = -385.030237804 -385.030855206 -385.030855206 Force two-norm initial, final = 0.285561 7.64382e-12 Force max component initial, final = 0.24377 4.16815e-12 Final line search alpha, max atom move = 1 4.16815e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78664 | 0.78664 | 0.78664 | 0.0 | 85.59 Neigh | 0.02439 | 0.02439 | 0.02439 | 0.0 | 2.65 Comm | 0.027227 | 0.027227 | 0.027227 | 0.0 | 2.96 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.09 Other | | 0.07979 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 Neighbor list builds = 51 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 : 92360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92360 -385.05116 -385.05116 -159.17447 90.3888 -200.9373 -366.9749 -385.05116 0 92400 -385.05189 -385.05189 -2.8852852 -7.52718 10.319587 -11.448263 -385.05189 0 92500 -385.05196 -385.05196 0.36140786 0.21722099 -0.1803605 1.0473631 -385.05196 0 92600 -385.05196 -385.05196 0.20911876 0.53998289 0.18665254 -0.099279161 -385.05196 0 92700 -385.05196 -385.05196 0.10874409 0.11562816 0.19825592 0.01234819 -385.05196 0 92800 -385.05196 -385.05196 0.0091963867 -0.0008873096 -0.012544271 0.041020741 -385.05196 0 92900 -385.05196 -385.05196 -0.0017680725 -0.0035067152 0.00067025279 -0.002467755 -385.05196 0 92950 -385.05196 -385.05196 -0.00010064781 0.00051411981 -0.0002802046 -0.00053585863 -385.05196 0 Loop time of 0.742401 on 1 procs for 590 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 = -385.0511631 -385.051956772 -385.051956772 Force two-norm initial, final = 0.340736 7.13376e-07 Force max component initial, final = 0.282955 4.13207e-07 Final line search alpha, max atom move = 1 4.13207e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57552 | 0.57552 | 0.57552 | 0.0 | 77.52 Neigh | 0.027448 | 0.027448 | 0.027448 | 0.0 | 3.70 Comm | 0.018872 | 0.018872 | 0.018872 | 0.0 | 2.54 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.08 Other | | 0.1198 | | | 16.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92950 -385.07291 -385.07291 -140.51988 173.40406 -232.8142 -362.14949 -385.07291 0 93000 -385.07366 -385.07366 28.376787 12.892845 30.991396 41.246121 -385.07366 0 93100 -385.07369 -385.07369 0.59526429 -0.4671735 -0.59322414 2.8461905 -385.07369 0 93200 -385.07369 -385.07369 -0.311309 -0.24931364 -0.17202061 -0.51259274 -385.07369 0 93300 -385.07369 -385.07369 -0.12568674 -0.34391761 -0.14722534 0.11408273 -385.07369 0 93400 -385.07369 -385.07369 -0.03210666 -0.061784576 -0.026332813 -0.0082025919 -385.07369 0 93500 -385.07369 -385.07369 -0.047578649 -0.10013718 -0.0081920779 -0.034406688 -385.07369 0 93600 -385.07369 -385.07369 -0.0073475541 -0.016860065 -0.0042327801 -0.00094981736 -385.07369 0 93700 -385.07369 -385.07369 -0.0027529233 0.014117052 -0.013343589 -0.0090322334 -385.07369 0 93800 -385.07369 -385.07369 9.5112622e-06 8.6966165e-05 0.00013281921 -0.00019125159 -385.07369 0 93900 -385.07369 -385.07369 3.3826475e-06 1.8711153e-05 8.1108201e-05 -8.9671411e-05 -385.07369 0 94000 -385.07369 -385.07369 2.9525047e-08 -7.7601375e-08 8.9772252e-07 -7.3154601e-07 -385.07369 0 94100 -385.07369 -385.07369 -1.6893591e-09 1.4152233e-09 -8.877234e-09 2.3939333e-09 -385.07369 0 94163 -385.07369 -385.07369 1.2979923e-09 -2.7961926e-09 1.7967861e-10 6.510491e-09 -385.07369 0 Loop time of 1.58598 on 1 procs for 1213 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.072906979 -385.073693471 -385.073693471 Force two-norm initial, final = 0.367282 6.17073e-12 Force max component initial, final = 0.279185 5.01956e-12 Final line search alpha, max atom move = 1 5.01956e-12 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3833 | 1.3833 | 1.3833 | 0.0 | 87.22 Neigh | 0.029593 | 0.029593 | 0.029593 | 0.0 | 1.87 Comm | 0.050058 | 0.050058 | 0.050058 | 0.0 | 3.16 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.02 Modify | 0.0012591 | 0.0012591 | 0.0012591 | 0.0 | 0.08 Other | | 0.1215 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22482 ave 22482 max 22482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22482 Ave neighs/atom = 193.81 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94163 -385.09173 -385.09173 -104.23477 232.02256 -254.9352 -289.79166 -385.09173 0 94200 -385.09222 -385.09222 3.7533725 44.188234 13.555095 -46.483211 -385.09222 0 94300 -385.09227 -385.09227 -3.7810323 -0.33355144 -12.394006 1.3844606 -385.09227 0 94400 -385.09228 -385.09228 -0.20327634 -0.39939586 -0.34690786 0.13647471 -385.09228 0 94500 -385.09228 -385.09228 -0.1602535 -0.13448867 -0.038462928 -0.30780889 -385.09228 0 94600 -385.09228 -385.09228 0.25682147 0.05287858 0.37657082 0.34101501 -385.09228 0 94700 -385.09228 -385.09228 0.1014571 0.059800448 0.086656252 0.1579146 -385.09228 0 94800 -385.09228 -385.09228 0.01781669 0.0074482732 0.014582945 0.031418853 -385.09228 0 94900 -385.09228 -385.09228 0.0014414964 0.0083770849 -0.0034527489 -0.0005998468 -385.09228 0 95000 -385.09228 -385.09228 -1.9788792e-05 0.00045207398 -0.00075358188 0.00024214153 -385.09228 0 95100 -385.09228 -385.09228 2.0807943e-05 2.2938708e-05 3.9556027e-05 -7.0904684e-08 -385.09228 0 95200 -385.09228 -385.09228 -4.2756446e-06 -4.9219903e-06 -3.0562114e-06 -4.8487321e-06 -385.09228 0 95300 -385.09228 -385.09228 3.8967206e-09 9.3681023e-09 -1.0247749e-09 3.3468343e-09 -385.09228 0 95310 -385.09228 -385.09228 2.8839283e-09 3.9855874e-09 5.1665063e-09 -5.0030866e-10 -385.09228 0 Loop time of 2.21135 on 1 procs for 1147 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.091726023 -385.092276431 -385.092276431 Force two-norm initial, final = 0.353637 7.50985e-12 Force max component initial, final = 0.223367 3.98273e-12 Final line search alpha, max atom move = 1 3.98273e-12 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8864 | 1.8864 | 1.8864 | 0.0 | 85.30 Neigh | 0.060432 | 0.060432 | 0.060432 | 0.0 | 2.73 Comm | 0.051942 | 0.051942 | 0.051942 | 0.0 | 2.35 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0012362 | 0.0012362 | 0.0012362 | 0.0 | 0.06 Other | | 0.2111 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22502 ave 22502 max 22502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22502 Ave neighs/atom = 193.983 Neighbor list builds = 50 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 : 95310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95310 -385.10267 -385.10267 -52.330414 262.48691 -266.20811 -153.27005 -385.10267 0 95400 -385.10289 -385.10289 -1.5410535 -1.4067107 -0.7793991 -2.4370507 -385.10289 0 95500 -385.10289 -385.10289 -0.47054282 -0.56911865 -0.71044961 -0.1320602 -385.10289 0 95600 -385.10289 -385.10289 -0.10230365 -0.028516587 -0.15875991 -0.11963444 -385.10289 0 95700 -385.10289 -385.10289 -0.090405037 -0.13485137 -0.12919083 -0.0071729024 -385.10289 0 95800 -385.10289 -385.10289 -0.027560214 0.0075248105 -0.055393331 -0.034812122 -385.10289 0 95900 -385.10289 -385.10289 -0.017030868 -0.015310559 -0.015025391 -0.020756654 -385.10289 0 96000 -385.10289 -385.10289 -0.0022034378 -0.0060200237 0.0029323355 -0.0035226253 -385.10289 0 96044 -385.10289 -385.10289 -0.00060628601 -0.00066495029 -0.00055231421 -0.00060159354 -385.10289 0 Loop time of 0.963292 on 1 procs for 734 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 = -385.10266542 -385.102889483 -385.102889483 Force two-norm initial, final = 0.313758 9.96402e-07 Force max component initial, final = 0.205162 5.12246e-07 Final line search alpha, max atom move = 1 5.12246e-07 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84752 | 0.84752 | 0.84752 | 0.0 | 87.98 Neigh | 0.013357 | 0.013357 | 0.013357 | 0.0 | 1.39 Comm | 0.022454 | 0.022454 | 0.022454 | 0.0 | 2.33 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.08 Other | | 0.07908 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22490 ave 22490 max 22490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22490 Ave neighs/atom = 193.879 Neighbor list builds = 24 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 : 96044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96044 -385.10079 -385.10079 15.50076 269.81891 -262.37022 39.053586 -385.10079 0 96100 -385.1009 -385.1009 -11.78607 -12.024169 -14.253438 -9.0806035 -385.1009 0 96200 -385.1009 -385.1009 0.11559627 0.6088758 -1.3428027 1.0807157 -385.1009 0 96300 -385.1009 -385.1009 0.12028591 0.04843559 -0.052010336 0.36443249 -385.1009 0 96400 -385.1009 -385.1009 0.001683033 0.022106424 0.007547107 -0.024604432 -385.1009 0 96500 -385.1009 -385.1009 -2.3261629e-05 -3.6480123e-05 -1.5287446e-05 -1.8017318e-05 -385.1009 0 96600 -385.1009 -385.1009 -3.4187121e-08 9.7783579e-07 -7.5713195e-07 -3.232652e-07 -385.1009 0 96664 -385.1009 -385.1009 -5.6314915e-09 -7.2996852e-09 2.8660073e-09 -1.2460797e-08 -385.1009 0 Loop time of 0.656913 on 1 procs for 620 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 = -385.100793696 -385.100898378 -385.100898378 Force two-norm initial, final = 0.292159 1.40196e-11 Force max component initial, final = 0.207932 9.60252e-12 Final line search alpha, max atom move = 1 9.60252e-12 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57659 | 0.57659 | 0.57659 | 0.0 | 87.77 Neigh | 0.0041862 | 0.0041862 | 0.0041862 | 0.0 | 0.64 Comm | 0.017896 | 0.017896 | 0.017896 | 0.0 | 2.72 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.09 Other | | 0.05751 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22502 ave 22502 max 22502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22502 Ave neighs/atom = 193.983 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 : 96664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96664 -385.08273 -385.08273 95.751017 254.14512 -241.53785 274.64579 -385.08273 0 96700 -385.08321 -385.08321 -5.4948502 -10.915411 -3.0998091 -2.4693304 -385.08321 0 96800 -385.08324 -385.08324 5.7133325 2.5264589 6.9471175 7.6664209 -385.08324 0 96900 -385.08324 -385.08324 0.7215351 0.97100321 0.40296293 0.79063916 -385.08324 0 97000 -385.08324 -385.08324 0.044983492 -0.0032644439 0.033164203 0.10505072 -385.08324 0 97100 -385.08324 -385.08324 -0.0074106365 -0.018550875 -0.006908058 0.0032270234 -385.08324 0 97200 -385.08324 -385.08324 0.016564872 0.014913056 0.017284002 0.01749756 -385.08324 0 97265 -385.08324 -385.08324 -0.0004003907 -0.00049202881 0.0001033414 -0.0008124847 -385.08324 0 Loop time of 0.785277 on 1 procs for 601 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 = -385.082728727 -385.083240379 -385.083240379 Force two-norm initial, final = 0.349897 9.80882e-07 Force max component initial, final = 0.211653 6.26067e-07 Final line search alpha, max atom move = 1 6.26067e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6723 | 0.6723 | 0.6723 | 0.0 | 85.61 Neigh | 0.015384 | 0.015384 | 0.015384 | 0.0 | 1.96 Comm | 0.029539 | 0.029539 | 0.029539 | 0.0 | 3.76 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.07 Other | | 0.06734 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97265 -385.04793 -385.04793 177.52255 216.76666 -206.20942 522.01041 -385.04793 0 97300 -385.04944 -385.04944 7.71069 75.984547 -48.988053 -3.8644235 -385.04944 0 97400 -385.04955 -385.04955 0.39169011 2.2084071 0.28034358 -1.3136803 -385.04955 0 97500 -385.04955 -385.04955 -1.243677 -1.2899742 -0.28235897 -2.1586978 -385.04955 0 97600 -385.04955 -385.04955 -0.061001155 -0.062393564 -0.063913336 -0.056696565 -385.04955 0 97700 -385.04955 -385.04955 8.5767829e-05 -0.0013717186 -0.0011805759 0.002809598 -385.04955 0 97800 -385.04955 -385.04955 -0.00017768874 0.00012191334 0.0032906705 -0.0039456501 -385.04955 0 97900 -385.04955 -385.04955 -0.0066262791 -0.0049352502 -0.0086175262 -0.0063260609 -385.04955 0 98000 -385.04955 -385.04955 -0.0003559886 -0.00043855945 -0.00041644545 -0.00021296089 -385.04955 0 98100 -385.04955 -385.04955 -5.0610505e-08 -9.2867146e-08 -1.1169305e-07 5.2728681e-08 -385.04955 0 98200 -385.04955 -385.04955 -6.0480334e-09 -7.1169211e-09 5.8821821e-09 -1.6909361e-08 -385.04955 0 98251 -385.04955 -385.04955 1.1297061e-09 1.8764116e-09 1.8776132e-09 -3.6490644e-10 -385.04955 0 Loop time of 1.25043 on 1 procs for 986 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 = -385.047932503 -385.049551842 -385.049551842 Force two-norm initial, final = 0.481027 2.49023e-12 Force max component initial, final = 0.402323 1.44782e-12 Final line search alpha, max atom move = 1 1.44782e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.054 | 1.054 | 1.054 | 0.0 | 84.29 Neigh | 0.042394 | 0.042394 | 0.042394 | 0.0 | 3.39 Comm | 0.058854 | 0.058854 | 0.058854 | 0.0 | 4.71 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.08 Other | | 0.09394 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 98251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98251 -384.99909 -384.99909 248.78943 164.725 -158.65912 740.30241 -384.99909 0 98300 -385.00204 -385.00204 35.038174 72.231195 5.2344969 27.64883 -385.00204 0 98400 -385.0022 -385.0022 0.061444996 -0.18033387 1.1552031 -0.79053426 -385.0022 0 98500 -385.00221 -385.00221 -1.1660852 -1.1044778 -1.7948275 -0.5989503 -385.00221 0 98600 -385.00221 -385.00221 0.069653253 0.17183146 0.16195537 -0.12482707 -385.00221 0 98700 -385.00221 -385.00221 -0.0026530131 0.038779408 0.026020397 -0.072758844 -385.00221 0 98800 -385.00221 -385.00221 -0.0033658734 0.047640652 -0.0050660827 -0.05267219 -385.00221 0 98900 -385.00221 -385.00221 -0.016690422 -0.019868249 0.012486517 -0.042689536 -385.00221 0 99000 -385.00221 -385.00221 0.0052408404 -0.00012656316 0.0089561511 0.0068929332 -385.00221 0 99100 -385.00221 -385.00221 -1.5051341e-05 -1.5949168e-05 -1.1378581e-05 -1.7826275e-05 -385.00221 0 99200 -385.00221 -385.00221 5.1088096e-08 -2.0607976e-07 -2.5854429e-07 6.1788834e-07 -385.00221 0 99300 -385.00221 -385.00221 -1.2782833e-09 -6.3588948e-09 8.5636823e-10 1.6676766e-09 -385.00221 0 99315 -385.00221 -385.00221 3.3262698e-09 3.1621382e-09 3.9327643e-09 2.883907e-09 -385.00221 0 Loop time of 1.38249 on 1 procs for 1064 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 = -384.999088911 -385.002205796 -385.002205796 Force two-norm initial, final = 0.624715 4.73072e-12 Force max component initial, final = 0.570678 3.03316e-12 Final line search alpha, max atom move = 1 3.03316e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1734 | 1.1734 | 1.1734 | 0.0 | 84.87 Neigh | 0.032805 | 0.032805 | 0.032805 | 0.0 | 2.37 Comm | 0.048798 | 0.048798 | 0.048798 | 0.0 | 3.53 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.0011153 | 0.0011153 | 0.0011153 | 0.0 | 0.08 Other | | 0.1262 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 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 : 99315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99315 -384.94073 -384.94073 290.77005 98.925812 -108.46243 881.84676 -384.94073 0 99400 -384.94506 -384.94506 19.208107 63.542666 -7.9903872 2.0720433 -384.94506 0 99500 -384.94511 -384.94511 0.4823703 1.7242108 -1.5787435 1.3016436 -384.94511 0 99600 -384.94511 -384.94511 0.95919037 2.8739901 -1.880768 1.8843491 -384.94511 0 99700 -384.94511 -384.94511 -0.023322435 0.053828336 -0.14642396 0.02262832 -384.94511 0 99800 -384.94511 -384.94511 -0.0046052565 -0.017676745 0.024599093 -0.020738118 -384.94511 0 99900 -384.94511 -384.94511 -0.0088385041 -0.021234953 -0.025043914 0.019763354 -384.94511 0 99929 -384.94511 -384.94511 0.0054536426 0.013754322 0.016916127 -0.014309521 -384.94511 0 Loop time of 0.976651 on 1 procs for 614 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.940732045 -384.945106547 -384.945106547 Force two-norm initial, final = 0.724688 2.01806e-05 Force max component initial, final = 0.679975 1.30496e-05 Final line search alpha, max atom move = 1 1.30496e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81336 | 0.81336 | 0.81336 | 0.0 | 83.28 Neigh | 0.044992 | 0.044992 | 0.044992 | 0.0 | 4.61 Comm | 0.02249 | 0.02249 | 0.02249 | 0.0 | 2.30 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.07 Other | | 0.09504 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99929 -384.87706 -384.87706 301.56641 28.589382 -63.005498 939.11535 -384.87706 0 100000 -384.88205 -384.88205 7.8588092 5.6714913 8.7871071 9.1178291 -384.88205 0 100100 -384.8821 -384.8821 1.7324591 1.5252805 1.497065 2.175032 -384.8821 0 100200 -384.88211 -384.88211 -0.6347388 -0.088283395 -0.6066536 -1.2092794 -384.88211 0 100300 -384.88211 -384.88211 0.17584532 0.099525566 0.11587151 0.31213887 -384.88211 0 100400 -384.88211 -384.88211 0.012525952 0.026401179 0.013401694 -0.0022250157 -384.88211 0 100500 -384.88211 -384.88211 0.00947522 0.011206528 0.011845959 0.0053731727 -384.88211 0 100600 -384.88211 -384.88211 0.010001495 0.0078755844 0.0011659892 0.020962912 -384.88211 0 100700 -384.88211 -384.88211 0.00023800767 0.0002440804 0.00026551913 0.00020442347 -384.88211 0 100744 -384.88211 -384.88211 -0.00018836399 -1.0669089e-05 -0.00030886073 -0.00024556213 -384.88211 0 Loop time of 1.19302 on 1 procs for 815 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 = -384.877064326 -384.882105792 -384.882105792 Force two-norm initial, final = 0.767272 3.058e-07 Force max component initial, final = 0.724361 2.38321e-07 Final line search alpha, max atom move = 1 2.38321e-07 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0016 | 1.0016 | 1.0016 | 0.0 | 83.95 Neigh | 0.036096 | 0.036096 | 0.036096 | 0.0 | 3.03 Comm | 0.028941 | 0.028941 | 0.028941 | 0.0 | 2.43 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.08 Other | | 0.1253 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100744 -384.81142 -384.81142 298.18362 -27.968677 -21.400442 943.91997 -384.81142 0 100800 -384.81647 -384.81647 21.455951 7.6526017 31.279151 25.436101 -384.81647 0 100900 -384.81658 -384.81658 1.5684273 2.1475066 -3.3880105 5.9457858 -384.81658 0 101000 -384.81658 -384.81658 -0.6148071 -0.90646135 -0.59285313 -0.34510681 -384.81658 0 101100 -384.81658 -384.81658 -0.74130464 -0.72223063 -0.83829516 -0.66338814 -384.81658 0 101200 -384.81658 -384.81658 0.019165076 0.046105221 0.022230644 -0.010840636 -384.81658 0 101300 -384.81658 -384.81658 -0.017112584 -0.10127582 0.016520534 0.03341753 -384.81658 0 101400 -384.81658 -384.81658 0.00060665509 0.0048874456 -0.003654709 0.0005872287 -384.81658 0 101500 -384.81658 -384.81658 2.8809528e-07 -4.3269264e-06 -6.0602266e-06 1.1251439e-05 -384.81658 0 101511 -384.81658 -384.81658 -3.8082654e-08 6.6427561e-08 -8.6181956e-08 -9.4493566e-08 -384.81658 0 Loop time of 0.955244 on 1 procs for 767 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.811417602 -384.816578787 -384.816578787 Force two-norm initial, final = 0.772302 3.95306e-09 Force max component initial, final = 0.728301 1.13106e-09 Final line search alpha, max atom move = 1 1.13106e-09 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78348 | 0.78348 | 0.78348 | 0.0 | 82.02 Neigh | 0.062721 | 0.062721 | 0.062721 | 0.0 | 6.57 Comm | 0.027375 | 0.027375 | 0.027375 | 0.0 | 2.87 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.09 Other | | 0.08067 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101511 -384.74682 -384.74682 297.74123 -55.944881 12.770994 936.39757 -384.74682 0 101600 -384.75179 -384.75179 37.947142 33.402189 35.236777 45.202459 -384.75179 0 101700 -384.75183 -384.75183 12.056219 6.1582764 5.2107604 24.799622 -384.75183 0 101800 -384.75186 -384.75186 5.659139 2.3464661 1.7758513 12.8551 -384.75186 0 101900 -384.75186 -384.75186 0.93276742 1.0436135 1.0206884 0.73400038 -384.75186 0 102000 -384.75186 -384.75186 -1.0576434 -1.2770442 -1.1387019 -0.75718407 -384.75186 0 102100 -384.75186 -384.75186 0.042605205 -0.011563737 0.033313173 0.10606618 -384.75186 0 102200 -384.75186 -384.75186 0.0006247443 0.00080067772 0.0010387169 3.4838237e-05 -384.75186 0 102300 -384.75186 -384.75186 3.3722832e-07 7.3376226e-06 -8.1222804e-06 1.7963428e-06 -384.75186 0 102400 -384.75186 -384.75186 -3.2242336e-08 1.0311061e-07 -1.6166376e-07 -3.817386e-08 -384.75186 0 102430 -384.75186 -384.75186 2.2278816e-09 1.4299688e-08 -2.7096562e-08 1.9480519e-08 -384.75186 0 Loop time of 1.18768 on 1 procs for 919 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 = -384.746818314 -384.751860744 -384.751860744 Force two-norm initial, final = 0.766969 3.0543e-11 Force max component initial, final = 0.722733 2.09199e-11 Final line search alpha, max atom move = 1 2.09199e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91037 | 0.91037 | 0.91037 | 0.0 | 76.65 Neigh | 0.14145 | 0.14145 | 0.14145 | 0.0 | 11.91 Comm | 0.038782 | 0.038782 | 0.038782 | 0.0 | 3.27 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.08 Other | | 0.09591 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 249 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102430 -384.68652 -384.68652 300.84791 -57.561178 38.173636 921.93129 -384.68652 0 102500 -384.69111 -384.69111 -9.1579657 -7.2871933 -15.286626 -4.9000777 -384.69111 0 102600 -384.69116 -384.69116 -1.4673903 -2.7537616 -2.1820667 0.53365737 -384.69116 0 102700 -384.69116 -384.69116 -0.37496993 0.19648862 -0.95963981 -0.36175859 -384.69116 0 102800 -384.69116 -384.69116 1.1286553 1.3376823 0.24727996 1.8010038 -384.69116 0 102900 -384.69116 -384.69116 -0.018925235 -0.014829792 -0.012702009 -0.029243903 -384.69116 0 103000 -384.69116 -384.69116 0.0015124728 0.004276375 0.0042418478 -0.0039808044 -384.69116 0 103100 -384.69116 -384.69116 -8.6466302e-05 0.0015821377 0.00110752 -0.0029490566 -384.69116 0 103200 -384.69116 -384.69116 -0.0001247284 -0.00014484902 -0.00014860492 -8.073127e-05 -384.69116 0 103300 -384.69116 -384.69116 -4.6006366e-07 -1.7477828e-07 -8.6370514e-08 -1.1190422e-06 -384.69116 0 103321 -384.69116 -384.69116 1.2562425e-07 -2.7990802e-07 4.4782318e-07 2.089576e-07 -384.69116 0 Loop time of 1.04008 on 1 procs for 891 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 = -384.686523321 -384.691159551 -384.691159551 Force two-norm initial, final = 0.753382 6.91747e-10 Force max component initial, final = 0.711809 3.45861e-10 Final line search alpha, max atom move = 1 3.45861e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8809 | 0.8809 | 0.8809 | 0.0 | 84.69 Neigh | 0.034024 | 0.034024 | 0.034024 | 0.0 | 3.27 Comm | 0.030435 | 0.030435 | 0.030435 | 0.0 | 2.93 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.09 Other | | 0.09355 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103321 -384.63287 -384.63287 279.42053 -67.449712 37.599724 868.11157 -384.63287 0 103400 -384.63676 -384.63676 23.031396 4.5009425 46.517312 18.075934 -384.63676 0 103500 -384.63679 -384.63679 -1.0260665 -1.1550834 -1.1654348 -0.75768122 -384.63679 0 103600 -384.63679 -384.63679 1.0982076 1.1000246 1.2076783 0.9869198 -384.63679 0 103700 -384.63679 -384.63679 0.082187256 0.079515171 0.075381838 0.091664759 -384.63679 0 103800 -384.63679 -384.63679 -0.0067882325 -0.0084159679 -0.0073341144 -0.0046146151 -384.63679 0 103900 -384.63679 -384.63679 -2.2599802e-05 0.0003265667 0.00017426076 -0.00056862686 -384.63679 0 104000 -384.63679 -384.63679 7.740117e-05 4.6033529e-05 0.00010411988 8.2050107e-05 -384.63679 0 104100 -384.63679 -384.63679 -1.0379684e-08 -2.7749654e-08 -3.4843678e-08 3.1454281e-08 -384.63679 0 104199 -384.63679 -384.63679 -8.9641846e-10 -3.1852856e-09 -4.3724273e-09 4.8684576e-09 -384.63679 0 Loop time of 1.308 on 1 procs for 878 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 = -384.632874003 -384.636787993 -384.636787993 Force two-norm initial, final = 0.708162 7.54574e-12 Force max component initial, final = 0.670494 3.7597e-12 Final line search alpha, max atom move = 1 3.7597e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1025 | 1.1025 | 1.1025 | 0.0 | 84.29 Neigh | 0.05208 | 0.05208 | 0.05208 | 0.0 | 3.98 Comm | 0.030116 | 0.030116 | 0.030116 | 0.0 | 2.30 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.08 Other | | 0.1221 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104199 -384.58654 -384.58654 237.81263 -80.923794 25.468158 768.89353 -384.58654 0 104200 -384.58671 -384.58671 -277.57443 -370.39514 -319.25631 -143.07185 -384.58671 0 104300 -384.58954 -384.58954 8.5992626 5.2513507 4.1217205 16.424717 -384.58954 0 104400 -384.58956 -384.58956 4.3377682 6.3012786 6.3787826 0.33324328 -384.58956 0 104500 -384.58956 -384.58956 0.88732648 1.3565274 1.3714218 -0.065969754 -384.58956 0 104600 -384.58956 -384.58956 0.09373441 -0.35171656 -0.065226368 0.69814616 -384.58956 0 104700 -384.58956 -384.58956 -0.073492906 0.017831668 -0.11381085 -0.12449953 -384.58956 0 104741 -384.58956 -384.58956 0.013076237 0.041598561 0.015002935 -0.017372785 -384.58956 0 Loop time of 0.772081 on 1 procs for 542 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 = -384.586540039 -384.589558234 -384.589558234 Force two-norm initial, final = 0.627325 4.10843e-05 Force max component initial, final = 0.594056 3.2154e-05 Final line search alpha, max atom move = 1 3.2154e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58158 | 0.58158 | 0.58158 | 0.0 | 75.33 Neigh | 0.081369 | 0.081369 | 0.081369 | 0.0 | 10.54 Comm | 0.037525 | 0.037525 | 0.037525 | 0.0 | 4.86 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.08 Other | | 0.07081 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 118 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104741 -384.54718 -384.54718 185.79798 -88.921723 6.5316451 639.784 -384.54718 0 104800 -384.54916 -384.54916 0.2097862 11.478318 -1.5330529 -9.3159066 -384.54916 0 104900 -384.5492 -384.5492 9.079258 12.6557 13.631678 0.95039662 -384.5492 0 105000 -384.54921 -384.54921 3.7964209 5.0848065 5.4057803 0.89867586 -384.54921 0 105100 -384.54921 -384.54921 0.048694489 0.088508155 0.024246566 0.033328746 -384.54921 0 105200 -384.54921 -384.54921 0.05014597 -0.32073847 0.38017969 0.090996692 -384.54921 0 105300 -384.54921 -384.54921 -0.12848995 -0.062733975 -0.18663551 -0.13610037 -384.54921 0 105400 -384.54921 -384.54921 0.0040813463 0.017504118 -0.023984535 0.018724457 -384.54921 0 105500 -384.54921 -384.54921 -0.0024752212 -0.0042211894 -0.0031963298 -8.1444681e-06 -384.54921 0 105522 -384.54921 -384.54921 -0.0017156143 0.01503367 -0.0051292784 -0.015051235 -384.54921 0 Loop time of 1.28273 on 1 procs for 781 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 = -384.547177587 -384.549210965 -384.549210965 Force two-norm initial, final = 0.523724 1.70046e-05 Force max component initial, final = 0.494451 1.16308e-05 Final line search alpha, max atom move = 1 1.16308e-05 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99618 | 0.99618 | 0.99618 | 0.0 | 77.66 Neigh | 0.10378 | 0.10378 | 0.10378 | 0.0 | 8.09 Comm | 0.0582 | 0.0582 | 0.0582 | 0.0 | 4.54 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.07 Other | | 0.1235 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 148 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105522 -384.51416 -384.51416 140.62272 -74.614781 -5.0076493 501.49058 -384.51416 0 105600 -384.51545 -384.51545 8.4826448 5.6653826 5.967291 13.815261 -384.51545 0 105700 -384.51547 -384.51547 3.0006669 -0.16620656 -0.10811592 9.2763232 -384.51547 0 105800 -384.51547 -384.51547 1.1811063 -0.44543393 -0.3943487 4.3831014 -384.51547 0 105900 -384.51547 -384.51547 -0.52852635 -0.57875782 -0.62434056 -0.38248068 -384.51547 0 106000 -384.51547 -384.51547 -0.56987796 -0.94393138 -0.41850872 -0.3471938 -384.51547 0 106100 -384.51547 -384.51547 -0.072058511 0.02208806 -0.095769519 -0.14249407 -384.51547 0 106200 -384.51547 -384.51547 -0.082139794 -0.22181406 -0.0042414697 -0.020363852 -384.51547 0 106300 -384.51547 -384.51547 0.0019617455 0.03421518 0.0022707038 -0.030600647 -384.51547 0 106386 -384.51547 -384.51547 0.0022150944 0.0019872109 0.0028103628 0.0018477095 -384.51547 0 Loop time of 1.08543 on 1 procs for 864 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 = -384.514158109 -384.515472508 -384.515472508 Force two-norm initial, final = 0.411494 3.02805e-06 Force max component initial, final = 0.387656 2.17281e-06 Final line search alpha, max atom move = 1 2.17281e-06 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8553 | 0.8553 | 0.8553 | 0.0 | 78.80 Neigh | 0.10416 | 0.10416 | 0.10416 | 0.0 | 9.60 Comm | 0.034739 | 0.034739 | 0.034739 | 0.0 | 3.20 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.09 Other | | 0.09012 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 196 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106386 -384.48794 -384.48794 107.46273 -48.065614 -7.4276963 377.88149 -384.48794 0 106400 -384.48858 -384.48858 24.953761 -68.613982 49.703562 93.771704 -384.48858 0 106500 -384.48868 -384.48868 3.734839 -1.0907763 0.16467149 12.130622 -384.48868 0 106600 -384.48869 -384.48869 1.3191026 -0.35050623 0.23220843 4.0756057 -384.48869 0 106700 -384.48869 -384.48869 0.0738659 0.0099292196 -0.047209898 0.25887838 -384.48869 0 106800 -384.48869 -384.48869 -0.046406685 -0.071955564 -0.017725301 -0.049539189 -384.48869 0 106900 -384.48869 -384.48869 -0.0097066058 -0.015556784 -0.022601209 0.0090381756 -384.48869 0 107000 -384.48869 -384.48869 -0.031541894 -0.02289966 -0.038560874 -0.033165147 -384.48869 0 107100 -384.48869 -384.48869 -0.0012020965 0.0040257707 0.0094603325 -0.017092393 -384.48869 0 107200 -384.48869 -384.48869 2.174924e-05 0.0011823737 -0.0017307677 0.00061364171 -384.48869 0 107300 -384.48869 -384.48869 6.7990585e-05 8.0470554e-05 4.0662826e-05 8.2838376e-05 -384.48869 0 107336 -384.48869 -384.48869 3.874551e-06 1.7607857e-05 1.3481419e-05 -1.9465623e-05 -384.48869 0 Loop time of 1.23953 on 1 procs for 950 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 = -384.487937965 -384.488686918 -384.488686918 Force two-norm initial, final = 0.30965 2.99443e-08 Force max component initial, final = 0.29216 1.50492e-08 Final line search alpha, max atom move = 1 1.50492e-08 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.051 | 1.051 | 1.051 | 0.0 | 84.79 Neigh | 0.045846 | 0.045846 | 0.045846 | 0.0 | 3.70 Comm | 0.033026 | 0.033026 | 0.033026 | 0.0 | 2.66 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.08 Other | | 0.1085 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107336 -384.46943 -384.46943 70.755273 -27.621174 -6.3699248 246.25692 -384.46943 0 107400 -384.46975 -384.46975 17.247069 19.925015 22.408088 9.4081039 -384.46975 0 107500 -384.46976 -384.46976 3.214885 4.0515421 4.7144456 0.87866724 -384.46976 0 107600 -384.46976 -384.46976 -0.44275531 -0.65621819 -0.48434266 -0.18770508 -384.46976 0 107700 -384.46976 -384.46976 0.037703776 0.092239388 -0.033740334 0.054612274 -384.46976 0 107800 -384.46976 -384.46976 0.041710133 0.051938085 0.067887779 0.0053045347 -384.46976 0 107900 -384.46976 -384.46976 0.073346867 0.052405449 0.028910912 0.13872424 -384.46976 0 108000 -384.46976 -384.46976 0.039377733 -0.00027568322 0.056037513 0.062371369 -384.46976 0 108100 -384.46976 -384.46976 0.00020984834 0.032752018 0.027458002 -0.059580475 -384.46976 0 108200 -384.46976 -384.46976 -0.00042109492 -0.00015656116 -0.00047768835 -0.00062903524 -384.46976 0 108268 -384.46976 -384.46976 -2.5192495e-06 -3.7044587e-05 6.2022259e-06 2.3284613e-05 -384.46976 0 Loop time of 1.35971 on 1 procs for 932 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 = -384.469430349 -384.469759221 -384.469759221 Force two-norm initial, final = 0.201657 3.54236e-08 Force max component initial, final = 0.190422 2.86487e-08 Final line search alpha, max atom move = 1 2.86487e-08 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1808 | 1.1808 | 1.1808 | 0.0 | 86.84 Neigh | 0.037082 | 0.037082 | 0.037082 | 0.0 | 2.73 Comm | 0.031312 | 0.031312 | 0.031312 | 0.0 | 2.30 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.07 Other | | 0.1093 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108268 -384.45968 -384.45968 36.541602 -9.3865472 -8.4294878 127.44084 -384.45968 0 108300 -384.45976 -384.45976 4.9288155 3.4963032 7.9751056 3.3150378 -384.45976 0 108400 -384.45977 -384.45977 -0.17040454 -1.5614699 0.32369433 0.72656191 -384.45977 0 108500 -384.45977 -384.45977 -0.17850217 -0.26678259 -0.18365196 -0.085071973 -384.45977 0 108600 -384.45977 -384.45977 -0.21148019 -0.17968192 -0.23200348 -0.22275517 -384.45977 0 108700 -384.45977 -384.45977 0.04071087 0.052217434 -0.0035856359 0.073500811 -384.45977 0 108800 -384.45977 -384.45977 0.062103655 0.10977618 0.027709402 0.048825383 -384.45977 0 108900 -384.45977 -384.45977 0.039892533 0.081204615 0.025691623 0.012781363 -384.45977 0 109000 -384.45977 -384.45977 0.021411677 0.016609348 0.023254863 0.024370821 -384.45977 0 109100 -384.45977 -384.45977 0.00015226328 -0.0012247007 0.00052640218 0.0011550883 -384.45977 0 109200 -384.45977 -384.45977 -4.8671389e-06 -6.2154986e-05 1.9376728e-05 2.8176842e-05 -384.45977 0 109300 -384.45977 -384.45977 -2.7361434e-08 -1.562469e-07 1.3437567e-08 6.0725028e-08 -384.45977 0 109400 -384.45977 -384.45977 1.1481837e-08 3.9661494e-09 8.2071609e-09 2.22722e-08 -384.45977 0 109403 -384.45977 -384.45977 1.5483536e-09 -5.2960281e-09 -3.0710049e-09 1.3012094e-08 -384.45977 0 Loop time of 1.83915 on 1 procs for 1135 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 = -384.45967857 -384.459768241 -384.459768241 Force two-norm initial, final = 0.104281 1.17754e-11 Force max component initial, final = 0.0985541 1.00625e-11 Final line search alpha, max atom move = 1 1.00625e-11 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6201 | 1.6201 | 1.6201 | 0.0 | 88.09 Neigh | 0.040773 | 0.040773 | 0.040773 | 0.0 | 2.22 Comm | 0.037764 | 0.037764 | 0.037764 | 0.0 | 2.05 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0012853 | 0.0012853 | 0.0012853 | 0.0 | 0.07 Other | | 0.139 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 109403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109403 -384.4594 -384.4594 2.8152278 15.895599 -14.672384 7.2224689 -384.4594 0 109500 -384.4594 -384.4594 0.32441951 0.12808479 0.4208677 0.42430605 -384.4594 0 109600 -384.4594 -384.4594 -0.077075456 -0.13677569 -0.042480339 -0.051970342 -384.4594 0 109700 -384.4594 -384.4594 -0.10630277 -0.089927675 -0.013500811 -0.21547982 -384.4594 0 109800 -384.4594 -384.4594 0.060385558 0.08013007 0.057874257 0.043152347 -384.4594 0 109900 -384.4594 -384.4594 0.0010359946 -0.016496502 -0.0014228024 0.021027288 -384.4594 0 110000 -384.4594 -384.4594 -0.0064188559 0.0010063719 0.0044662856 -0.024729225 -384.4594 0 110100 -384.4594 -384.4594 0.025552326 0.026762913 0.014527632 0.035366433 -384.4594 0 110200 -384.4594 -384.4594 6.1571066e-05 -0.00047969694 -0.00012571835 0.00079012849 -384.4594 0 110300 -384.4594 -384.4594 5.7211339e-07 4.1274525e-06 -7.4686897e-06 5.0575773e-06 -384.4594 0 110400 -384.4594 -384.4594 -2.8561709e-08 -4.0120664e-08 7.5925168e-08 -1.2148963e-07 -384.4594 0 110499 -384.4594 -384.4594 3.3571539e-09 3.6425322e-09 4.1701846e-09 2.2587448e-09 -384.4594 0 Loop time of 1.24652 on 1 procs for 1096 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 = -384.459398167 -384.459404644 -384.459404644 Force two-norm initial, final = 0.0198777 6.10956e-12 Force max component initial, final = 0.0122931 3.22514e-12 Final line search alpha, max atom move = 1 3.22514e-12 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.09 | 1.09 | 1.09 | 0.0 | 87.44 Neigh | 0.0039594 | 0.0039594 | 0.0039594 | 0.0 | 0.32 Comm | 0.035075 | 0.035075 | 0.035075 | 0.0 | 2.81 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 0.09 Other | | 0.1161 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 110499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110499 -384.46855 -384.46855 -35.084738 36.769721 -20.362795 -121.66114 -384.46855 0 110500 -384.46856 -384.46856 46.527862 68.408441 44.696777 26.478368 -384.46856 0 110600 -384.46864 -384.46864 1.0185333 -0.19010771 -0.28284389 3.5285514 -384.46864 0 110700 -384.46864 -384.46864 -0.36369427 -0.45037127 -0.75197105 0.11125952 -384.46864 0 110800 -384.46864 -384.46864 -0.0023831393 -0.04278031 -0.1101145 0.14574539 -384.46864 0 110900 -384.46864 -384.46864 -0.0099481812 -0.0090467279 -0.010827155 -0.0099706602 -384.46864 0 111000 -384.46864 -384.46864 -2.2536594e-05 -0.00046468369 0.0003017315 9.5342407e-05 -384.46864 0 111073 -384.46864 -384.46864 -3.5948652e-06 -1.2181501e-05 -1.2714602e-05 1.4111507e-05 -384.46864 0 Loop time of 0.807703 on 1 procs for 574 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 = -384.468551102 -384.468636363 -384.468636363 Force two-norm initial, final = 0.104418 1.77407e-08 Force max component initial, final = 0.0940887 1.09136e-08 Final line search alpha, max atom move = 1 1.09136e-08 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69035 | 0.69035 | 0.69035 | 0.0 | 85.47 Neigh | 0.020726 | 0.020726 | 0.020726 | 0.0 | 2.57 Comm | 0.02021 | 0.02021 | 0.02021 | 0.0 | 2.50 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.09 Other | | 0.07559 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 111073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111073 -384.48644 -384.48644 -79.732052 39.503964 -23.712683 -254.98744 -384.48644 0 111100 -384.48675 -384.48675 15.131162 52.106146 18.449245 -25.161906 -384.48675 0 111200 -384.48678 -384.48678 -4.6078428 -0.43919197 0.074189597 -13.458526 -384.48678 0 111300 -384.48678 -384.48678 -0.38213693 -0.099842763 -0.00093246677 -1.0456356 -384.48678 0 111400 -384.48678 -384.48678 -0.40499872 -0.22216263 0.016801127 -1.0096347 -384.48678 0 111500 -384.48678 -384.48678 0.19998916 0.0039005935 0.3207359 0.27533098 -384.48678 0 111600 -384.48678 -384.48678 0.084901044 0.078239098 0.18065456 -0.004190528 -384.48678 0 111700 -384.48678 -384.48678 0.079819631 0.13094291 -0.052577465 0.16109345 -384.48678 0 111800 -384.48678 -384.48678 0.00033670748 0.056611291 -0.0072017974 -0.048399372 -384.48678 0 111900 -384.48678 -384.48678 7.3725153e-06 -1.5356646e-05 -7.1780992e-05 0.00010925518 -384.48678 0 112000 -384.48678 -384.48678 8.4660021e-09 5.9818705e-08 -6.2872855e-08 2.8452157e-08 -384.48678 0 112073 -384.48678 -384.48678 7.0092966e-08 6.4558415e-08 5.987933e-08 8.5841152e-08 -384.48678 0 Loop time of 1.31704 on 1 procs for 1000 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 = -384.486440514 -384.48677992 -384.48677992 Force two-norm initial, final = 0.209655 9.58544e-11 Force max component initial, final = 0.197191 6.63866e-11 Final line search alpha, max atom move = 1 6.63866e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1281 | 1.1281 | 1.1281 | 0.0 | 85.66 Neigh | 0.045535 | 0.045535 | 0.045535 | 0.0 | 3.46 Comm | 0.035259 | 0.035259 | 0.035259 | 0.0 | 2.68 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.09 Other | | 0.1068 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112073 -384.51215 -384.51215 -123.3308 41.776874 -20.308729 -391.46056 -384.51215 0 112100 -384.51288 -384.51288 -4.7926391 4.5549684 2.4327868 -21.365672 -384.51288 0 112200 -384.51293 -384.51293 7.3722036 0.64724999 -0.064839052 21.5342 -384.51293 0 112300 -384.51294 -384.51294 1.5922472 -0.53569797 -0.72834075 6.0407803 -384.51294 0 112400 -384.51295 -384.51295 2.7487441 2.1534056 2.0795463 4.0132805 -384.51295 0 112500 -384.51295 -384.51295 -0.33539861 -0.32592608 -0.049483702 -0.63078605 -384.51295 0 112596 -384.51295 -384.51295 -0.10481055 -0.10172312 -0.17623927 -0.036469273 -384.51295 0 Loop time of 0.68842 on 1 procs for 523 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.512145018 -384.51294559 -384.51294559 Force two-norm initial, final = 0.318157 0.000162535 Force max component initial, final = 0.302704 0.00013626 Final line search alpha, max atom move = 1 0.00013626 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53009 | 0.53009 | 0.53009 | 0.0 | 77.00 Neigh | 0.08071 | 0.08071 | 0.08071 | 0.0 | 11.72 Comm | 0.022178 | 0.022178 | 0.022178 | 0.0 | 3.22 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.08 Other | | 0.05473 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 152 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112596 -384.54518 -384.54518 -160.32532 58.355095 -15.255393 -524.07565 -384.54518 0 112600 -384.54593 -384.54593 -584.94734 -685.06238 -429.53105 -640.24859 -384.54593 0 112700 -384.54658 -384.54658 -8.2727201 -4.3319911 -4.6757078 -15.810462 -384.54658 0 112800 -384.5466 -384.5466 -2.4357578 0.26751549 0.14165222 -7.716441 -384.5466 0 112900 -384.54661 -384.54661 -0.55400793 -0.22704893 -0.27048292 -1.1644919 -384.54661 0 113000 -384.54661 -384.54661 1.1362922 2.1119055 1.1144697 0.18250133 -384.54661 0 113100 -384.54661 -384.54661 -0.02621136 -0.0011332374 -0.032220406 -0.045280436 -384.54661 0 113200 -384.54661 -384.54661 -0.0044986416 -0.014133278 -0.0076727981 0.0083101517 -384.54661 0 113300 -384.54661 -384.54661 -1.7820288e-05 -0.001951264 0.0014660676 0.00043173562 -384.54661 0 113400 -384.54661 -384.54661 -5.0784323e-08 6.1770467e-07 9.2879127e-07 -1.6988489e-06 -384.54661 0 113458 -384.54661 -384.54661 -1.054951e-08 -9.2842499e-08 -4.5889562e-08 1.0708353e-07 -384.54661 0 Loop time of 1.08677 on 1 procs for 862 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 = -384.545184933 -384.546607199 -384.546607199 Force two-norm initial, final = 0.424934 1.15555e-10 Force max component initial, final = 0.405183 8.27968e-11 Final line search alpha, max atom move = 1 8.27968e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85187 | 0.85187 | 0.85187 | 0.0 | 78.39 Neigh | 0.11102 | 0.11102 | 0.11102 | 0.0 | 10.22 Comm | 0.034879 | 0.034879 | 0.034879 | 0.0 | 3.21 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.08 Other | | 0.08792 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 200 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113458 -384.58567 -384.58567 -200.993 69.03041 -20.192056 -651.81736 -384.58567 0 113500 -384.58768 -384.58768 -40.892444 -81.294961 -44.387087 3.0047174 -384.58768 0 113600 -384.58782 -384.58782 -2.0125706 -6.6513462 -0.40642582 1.0200601 -384.58782 0 113700 -384.58782 -384.58782 -0.21143923 -0.47947804 0.25411463 -0.40895428 -384.58782 0 113800 -384.58782 -384.58782 0.053312524 0.086861545 0.02876337 0.044312657 -384.58782 0 113900 -384.58782 -384.58782 0.032897561 0.10312781 -0.047626993 0.043191869 -384.58782 0 114000 -384.58782 -384.58782 0.065034196 0.070305972 0.077698238 0.047098378 -384.58782 0 114100 -384.58782 -384.58782 0.031023138 0.031752155 -0.01285942 0.074176679 -384.58782 0 114200 -384.58782 -384.58782 0.0015238401 0.0016364843 0.0013741345 0.0015609017 -384.58782 0 114300 -384.58782 -384.58782 -2.8660034e-07 -9.2017897e-07 -8.4938808e-07 9.0976603e-07 -384.58782 0 114396 -384.58782 -384.58782 4.916877e-10 7.8310561e-09 -1.3267037e-08 6.9110443e-09 -384.58782 0 Loop time of 1.26919 on 1 procs for 938 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 = -384.585665421 -384.587819144 -384.587819144 Force two-norm initial, final = 0.52781 3.04507e-11 Force max component initial, final = 0.503832 1.02524e-11 Final line search alpha, max atom move = 1 1.02524e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.009 | 1.009 | 1.009 | 0.0 | 79.50 Neigh | 0.11015 | 0.11015 | 0.11015 | 0.0 | 8.68 Comm | 0.034927 | 0.034927 | 0.034927 | 0.0 | 2.75 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.08 Other | | 0.1139 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 135 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114396 -384.63404 -384.63404 -245.1092 61.495347 -31.712988 -765.10997 -384.63404 0 114400 -384.63586 -384.63586 -642.07394 -672.39339 -408.62323 -845.2052 -384.63586 0 114500 -384.63708 -384.63708 2.4569612 -13.9345 -13.896742 35.202126 -384.63708 0 114600 -384.63712 -384.63712 4.4454986 -3.7929831 -4.4299542 21.559433 -384.63712 0 114700 -384.63713 -384.63713 2.2805974 -0.30025363 -0.56594818 7.707994 -384.63713 0 114800 -384.63713 -384.63713 -0.14142139 -0.64371041 -0.88871316 1.1081594 -384.63713 0 114900 -384.63713 -384.63713 -0.015260364 0.045544248 -0.027045339 -0.06428 -384.63713 0 115000 -384.63713 -384.63713 0.0024608096 -0.0031310958 0.0052433317 0.0052701927 -384.63713 0 115100 -384.63713 -384.63713 -3.9118043e-05 0.0016832168 -0.0080982511 0.0062976801 -384.63713 0 115200 -384.63713 -384.63713 1.1246954e-05 1.1686723e-05 1.0792942e-05 1.1261198e-05 -384.63713 0 115247 -384.63713 -384.63713 -2.0961763e-07 -3.9331558e-06 5.7799269e-06 -2.475624e-06 -384.63713 0 Loop time of 1.43935 on 1 procs for 851 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 = -384.634044341 -384.637134615 -384.637134615 Force two-norm initial, final = 0.619058 5.79462e-09 Force max component initial, final = 0.591251 4.46517e-09 Final line search alpha, max atom move = 1 4.46517e-09 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1258 | 1.1258 | 1.1258 | 0.0 | 78.22 Neigh | 0.16661 | 0.16661 | 0.16661 | 0.0 | 11.58 Comm | 0.036574 | 0.036574 | 0.036574 | 0.0 | 2.54 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.06 Other | | 0.1093 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 289 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115247 -384.69095 -384.69095 -286.54877 39.323389 -43.531395 -855.43831 -384.69095 0 115300 -384.6948 -384.6948 54.445679 92.286749 91.129185 -20.078898 -384.6948 0 115400 -384.69494 -384.69494 -12.550828 -10.060481 -8.1693606 -19.422644 -384.69494 0 115500 -384.69494 -384.69494 0.99176901 0.26878828 1.337989 1.3685298 -384.69494 0 115600 -384.69494 -384.69494 1.7115619 0.9751469 3.0756307 1.0839083 -384.69494 0 115700 -384.69494 -384.69494 -0.32162337 -0.51163625 -0.35086122 -0.10237264 -384.69494 0 115800 -384.69494 -384.69494 0.0070904268 -0.0099544729 0.061405633 -0.030179879 -384.69494 0 115900 -384.69494 -384.69494 0.0026279785 0.02530628 0.0050507048 -0.022473049 -384.69494 0 115984 -384.69494 -384.69494 0.00097885705 0.00063765778 0.00083682741 0.001462086 -384.69494 0 Loop time of 0.792234 on 1 procs for 737 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 = -384.690949441 -384.694937343 -384.694937343 Force two-norm initial, final = 0.692463 2.11366e-06 Force max component initial, final = 0.660838 1.12963e-06 Final line search alpha, max atom move = 1 1.12963e-06 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65529 | 0.65529 | 0.65529 | 0.0 | 82.71 Neigh | 0.044293 | 0.044293 | 0.044293 | 0.0 | 5.59 Comm | 0.024398 | 0.024398 | 0.024398 | 0.0 | 3.08 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.09 Other | | 0.06739 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 90 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115984 -384.75595 -384.75595 -307.70224 24.193172 -40.597339 -906.70256 -384.75595 0 116000 -384.75988 -384.75988 -98.62961 -13.583062 55.148761 -337.45453 -384.75988 0 116100 -384.76057 -384.76057 -0.40700157 -3.0844749 -2.6652109 4.5286811 -384.76057 0 116200 -384.76059 -384.76059 -0.29962542 -0.10213733 -0.39376714 -0.40297179 -384.76059 0 116300 -384.76059 -384.76059 -0.0097014546 -0.023296458 -0.037061799 0.031253894 -384.76059 0 116400 -384.76059 -384.76059 0.03158021 0.005848548 0.047918682 0.040973399 -384.76059 0 116500 -384.76059 -384.76059 0.0010405554 -0.0023971174 0.0052161309 0.00030265276 -384.76059 0 116600 -384.76059 -384.76059 1.0734553e-05 0.00014999641 5.151873e-05 -0.00016931148 -384.76059 0 116700 -384.76059 -384.76059 -2.6892155e-07 0.00012621048 -1.4279879e-05 -0.00011273737 -384.76059 0 116800 -384.76059 -384.76059 1.0305336e-07 1.1319092e-08 1.0550098e-07 1.9234001e-07 -384.76059 0 116809 -384.76059 -384.76059 -6.7502201e-08 -6.4054355e-09 -2.4785481e-07 5.1753638e-08 -384.76059 0 Loop time of 1.63231 on 1 procs for 825 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 = -384.755951756 -384.760589941 -384.760589941 Force two-norm initial, final = 0.735364 1.97172e-10 Force max component initial, final = 0.700182 1.91333e-10 Final line search alpha, max atom move = 1 1.91333e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3766 | 1.3766 | 1.3766 | 0.0 | 84.33 Neigh | 0.033551 | 0.033551 | 0.033551 | 0.0 | 2.06 Comm | 0.027894 | 0.027894 | 0.027894 | 0.0 | 1.71 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.05 Other | | 0.1932 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116809 -384.82692 -384.82692 -303.04174 22.274113 -17.29631 -914.10301 -384.82692 0 116900 -384.83187 -384.83187 -12.234975 -30.83874 3.8848404 -9.7510249 -384.83187 0 117000 -384.8319 -384.8319 -1.9387298 -0.092390918 -3.2346894 -2.4891092 -384.8319 0 117100 -384.8319 -384.8319 -0.50911676 -4.1206082 1.7935052 0.79975278 -384.8319 0 117200 -384.8319 -384.8319 -0.38389919 -0.41017533 -0.12966406 -0.61185817 -384.8319 0 117300 -384.8319 -384.8319 0.014055622 0.013115398 0.016978978 0.012072489 -384.8319 0 117400 -384.8319 -384.8319 0.00040138822 0.0006056565 0.0006511101 -5.2601926e-05 -384.8319 0 117500 -384.8319 -384.8319 -1.2891506e-07 1.9003216e-05 -1.4512391e-05 -4.8775698e-06 -384.8319 0 117600 -384.8319 -384.8319 2.7289872e-09 7.1475258e-09 2.4456017e-08 -2.3416581e-08 -384.8319 0 117682 -384.8319 -384.8319 1.6401778e-09 2.3605533e-10 1.7141308e-09 2.9703473e-09 -384.8319 0 Loop time of 1.08434 on 1 procs for 873 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 = -384.826919953 -384.831896948 -384.831896948 Force two-norm initial, final = 0.743282 3.40679e-12 Force max component initial, final = 0.705636 2.29338e-12 Final line search alpha, max atom move = 1 2.29338e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85376 | 0.85376 | 0.85376 | 0.0 | 78.74 Neigh | 0.076796 | 0.076796 | 0.076796 | 0.0 | 7.08 Comm | 0.028369 | 0.028369 | 0.028369 | 0.0 | 2.62 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.08 Other | | 0.1244 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117682 -384.90035 -384.90035 -279.4903 17.809514 20.355631 -876.63605 -384.90035 0 117700 -384.90472 -384.90472 99.311303 152.81487 78.417821 66.70122 -384.90472 0 117800 -384.90515 -384.90515 12.263646 3.9539236 -7.7373035 40.574317 -384.90515 0 117900 -384.9052 -384.9052 4.8942912 5.1402362 5.2768899 4.2657476 -384.9052 0 118000 -384.90521 -384.90521 -1.1789899 -1.0755004 -1.723194 -0.73827527 -384.90521 0 118100 -384.90521 -384.90521 -1.1498397 -0.537655 -1.3223016 -1.5895626 -384.90521 0 118200 -384.90521 -384.90521 -0.24706585 -0.24057153 -0.035580151 -0.46504586 -384.90521 0 118300 -384.90521 -384.90521 -0.1566136 -0.070089365 -0.32122732 -0.078524118 -384.90521 0 118400 -384.90521 -384.90521 -0.45327701 -0.64919176 -0.82929744 0.11865817 -384.90521 0 118500 -384.90521 -384.90521 -0.19458463 -0.20103705 -0.041033253 -0.34168359 -384.90521 0 118600 -384.90521 -384.90521 -0.040336436 -0.017881064 -0.024235392 -0.078892853 -384.90521 0 118696 -384.90521 -384.90521 -0.045960804 -0.081645185 -0.059010866 0.0027736399 -384.90521 0 Loop time of 1.1939 on 1 procs for 1014 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 = -384.900351295 -384.905212987 -384.905212987 Force two-norm initial, final = 0.715522 0.0001026 Force max component initial, final = 0.676474 6.29708e-05 Final line search alpha, max atom move = 1 6.29708e-05 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92327 | 0.92327 | 0.92327 | 0.0 | 77.33 Neigh | 0.1337 | 0.1337 | 0.1337 | 0.0 | 11.20 Comm | 0.03941 | 0.03941 | 0.03941 | 0.0 | 3.30 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.08 Other | | 0.09628 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 264 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118696 -384.97166 -384.97166 -244.16464 0.31394323 68.245976 -801.05383 -384.97166 0 118700 -384.97416 -384.97416 -1063.3364 -1193.0516 -1154.5285 -842.4292 -384.97416 0 118800 -384.97593 -384.97593 -8.3910107 -8.9481701 -10.924442 -5.30042 -384.97593 0 118900 -384.97596 -384.97596 1.2516934 1.8539794 -0.12447081 2.0255717 -384.97596 0 119000 -384.97596 -384.97596 0.16515284 0.98132533 -0.36113601 -0.12473081 -384.97596 0 119100 -384.97596 -384.97596 -0.14661859 -0.40737808 -0.034088574 0.0016108776 -384.97596 0 119200 -384.97596 -384.97596 -0.0081238732 0.018716919 0.0098766751 -0.052965213 -384.97596 0 119300 -384.97596 -384.97596 -0.0094428992 -0.025939231 0.023945994 -0.026335461 -384.97596 0 119400 -384.97596 -384.97596 0.00060750659 -0.020659081 0.014252489 0.0082291118 -384.97596 0 119500 -384.97596 -384.97596 7.0804755e-08 -7.9821489e-08 1.12335e-07 1.7990075e-07 -384.97596 0 119598 -384.97596 -384.97596 -6.243495e-09 -2.4692066e-08 1.9573907e-08 -1.3612327e-08 -384.97596 0 Loop time of 1.00191 on 1 procs for 902 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 = -384.971659996 -384.975964467 -384.975964467 Force two-norm initial, final = 0.658409 3.37238e-11 Force max component initial, final = 0.617957 1.90398e-11 Final line search alpha, max atom move = 1 1.90398e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85639 | 0.85639 | 0.85639 | 0.0 | 85.48 Neigh | 0.030836 | 0.030836 | 0.030836 | 0.0 | 3.08 Comm | 0.028198 | 0.028198 | 0.028198 | 0.0 | 2.81 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.09 Other | | 0.08542 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119598 -385.03589 -385.03589 -203.0429 -35.81033 114.81897 -688.13733 -385.03589 0 119600 -385.03611 -385.03611 -84.852638 -133.34189 -172.92308 51.707056 -385.03611 0 119700 -385.03927 -385.03927 -26.267445 -30.538432 -20.445007 -27.818896 -385.03927 0 119800 -385.03928 -385.03928 -0.21948109 -1.1563268 -5.413429 5.9113126 -385.03928 0 119900 -385.03928 -385.03928 -0.30386364 0.080394423 -0.91416813 -0.077817212 -385.03928 0 120000 -385.03928 -385.03928 -0.052758555 -0.053154944 -0.064889855 -0.040230865 -385.03928 0 120100 -385.03928 -385.03928 -4.3705976e-05 0.00072821232 0.0017066275 -0.0025659577 -385.03928 0 120200 -385.03928 -385.03928 2.4011205e-06 -8.071784e-06 8.2776404e-06 6.9975053e-06 -385.03928 0 120297 -385.03928 -385.03928 -7.999987e-09 7.0863521e-09 -1.228224e-08 -1.8804073e-08 -385.03928 0 Loop time of 0.769558 on 1 procs for 699 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 = -385.035885651 -385.039277301 -385.039277301 Force two-norm initial, final = 0.573361 2.70853e-11 Force max component initial, final = 0.530713 1.45062e-11 Final line search alpha, max atom move = 1 1.45062e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64198 | 0.64198 | 0.64198 | 0.0 | 83.42 Neigh | 0.038487 | 0.038487 | 0.038487 | 0.0 | 5.00 Comm | 0.023173 | 0.023173 | 0.023173 | 0.0 | 3.01 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.09 Other | | 0.06513 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120297 -385.08839 -385.08839 -157.08847 -85.670687 157.05527 -542.64998 -385.08839 0 120300 -385.08906 -385.08906 160.17271 346.11294 -547.42054 681.82573 -385.08906 0 120400 -385.09063 -385.09063 6.5137676 21.256503 4.9230374 -6.6382376 -385.09063 0 120500 -385.09064 -385.09064 -0.30501079 -0.73464161 -0.21369796 0.033307213 -385.09064 0 120600 -385.09064 -385.09064 -0.083281286 -0.091830937 -0.092457678 -0.065555244 -385.09064 0 120700 -385.09064 -385.09064 -0.0077408639 0.0084861845 -0.069534365 0.037825589 -385.09064 0 120800 -385.09064 -385.09064 0.00083661927 0.000957906 0.00075216533 0.00079978649 -385.09064 0 120853 -385.09064 -385.09064 -6.7619771e-05 -6.5441618e-05 -0.00010428428 -3.3133417e-05 -385.09064 0 Loop time of 0.601283 on 1 procs for 556 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 = -385.088388351 -385.090639292 -385.090639292 Force two-norm initial, final = 0.468409 1.41294e-07 Force max component initial, final = 0.418424 8.03818e-08 Final line search alpha, max atom move = 1 8.03818e-08 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49933 | 0.49933 | 0.49933 | 0.0 | 83.04 Neigh | 0.027158 | 0.027158 | 0.027158 | 0.0 | 4.52 Comm | 0.017334 | 0.017334 | 0.017334 | 0.0 | 2.88 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.09 Other | | 0.05683 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120853 -385.12553 -385.12553 -106.87981 -141.30228 193.51321 -372.85036 -385.12553 0 120900 -385.1266 -385.1266 10.593792 11.649104 11.190454 8.9418181 -385.1266 0 121000 -385.12665 -385.12665 -1.2116216 -3.7547804 0.4431804 -0.32326478 -385.12665 0 121100 -385.12665 -385.12665 0.60539299 1.2448248 0.5637195 0.0076346212 -385.12665 0 121200 -385.12665 -385.12665 -0.0022417423 -0.0060451187 0.0072411622 -0.0079212704 -385.12665 0 121300 -385.12665 -385.12665 0.00088422195 -0.0029667545 0.0059883867 -0.00036896635 -385.12665 0 121400 -385.12665 -385.12665 0.00016202395 0.00024400938 0.00012853594 0.00011352653 -385.12665 0 121500 -385.12665 -385.12665 0.00010180666 0.00014107035 9.4626656e-05 6.9722958e-05 -385.12665 0 121600 -385.12665 -385.12665 3.8053306e-08 7.7353308e-07 4.4856809e-07 -1.1079412e-06 -385.12665 0 121675 -385.12665 -385.12665 -3.5629802e-09 -5.9560465e-09 -1.0603619e-08 5.8707253e-09 -385.12665 0 Loop time of 1.07028 on 1 procs for 822 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 = -385.125533773 -385.126652015 -385.126652015 Force two-norm initial, final = 0.359623 1.35839e-11 Force max component initial, final = 0.287449 8.1719e-12 Final line search alpha, max atom move = 1 8.1719e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92464 | 0.92464 | 0.92464 | 0.0 | 86.39 Neigh | 0.021079 | 0.021079 | 0.021079 | 0.0 | 1.97 Comm | 0.024925 | 0.024925 | 0.024925 | 0.0 | 2.33 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.08 Other | | 0.09864 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22482 ave 22482 max 22482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22482 Ave neighs/atom = 193.81 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 : 121675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121675 -385.14552 -385.14552 -54.001086 -193.00409 223.37592 -192.37509 -385.14552 0 121700 -385.14586 -385.14586 -16.040732 -37.653891 -32.338277 21.869972 -385.14586 0 121800 -385.14589 -385.14589 -4.8260074 -4.6041821 -5.6895561 -4.184284 -385.14589 0 121900 -385.14589 -385.14589 0.87860117 0.68930953 1.5143822 0.43211175 -385.14589 0 122000 -385.14589 -385.14589 -0.0095596558 -0.0096678586 0.019323266 -0.038334375 -385.14589 0 122091 -385.14589 -385.14589 0.00010169832 0.00051385897 0.0003905862 -0.0005993502 -385.14589 0 Loop time of 0.49414 on 1 procs for 416 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 = -385.14552007 -385.145890092 -385.145890092 Force two-norm initial, final = 0.278475 6.81432e-07 Force max component initial, final = 0.172194 4.62062e-07 Final line search alpha, max atom move = 1 4.62062e-07 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42374 | 0.42374 | 0.42374 | 0.0 | 85.75 Neigh | 0.014974 | 0.014974 | 0.014974 | 0.0 | 3.03 Comm | 0.013873 | 0.013873 | 0.013873 | 0.0 | 2.81 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.09 Other | | 0.04105 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 122091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122091 -385.14914 -385.14914 -5.8819952 -233.93202 240.63505 -24.349017 -385.14914 0 122100 -385.14922 -385.14922 12.146893 -4.059527 19.387954 21.112251 -385.14922 0 122200 -385.14922 -385.14922 -0.30329465 0.42668506 -0.3762947 -0.96027431 -385.14922 0 122300 -385.14922 -385.14922 -0.1810335 -0.12114332 -0.28136791 -0.14058926 -385.14922 0 122400 -385.14922 -385.14922 -0.30631037 -0.26750868 -0.19548521 -0.45593721 -385.14922 0 122500 -385.14922 -385.14922 0.14052207 0.22449281 -0.023126043 0.22019943 -385.14922 0 122600 -385.14922 -385.14922 -0.0390818 -0.016945269 0.013579179 -0.11387931 -385.14922 0 122700 -385.14922 -385.14922 0.00060439261 -0.0082646959 0.00091340184 0.0091644719 -385.14922 0 122800 -385.14922 -385.14922 -0.0036722256 -0.0032789816 -0.0033124395 -0.0044252558 -385.14922 0 122900 -385.14922 -385.14922 -1.4571009e-06 -6.0480653e-07 -1.7248533e-05 1.3482037e-05 -385.14922 0 123000 -385.14922 -385.14922 -1.7923599e-07 -3.0629585e-07 -6.1055761e-09 -2.2530653e-07 -385.14922 0 123055 -385.14922 -385.14922 -1.6268736e-09 5.6392749e-10 -6.0347217e-09 5.9017335e-10 -385.14922 0 Loop time of 1.3011 on 1 procs for 964 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 = -385.14914214 -385.149220328 -385.149220328 Force two-norm initial, final = 0.2599 8.09558e-12 Force max component initial, final = 0.185487 4.65018e-12 Final line search alpha, max atom move = 1 4.65018e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1375 | 1.1375 | 1.1375 | 0.0 | 87.43 Neigh | 0.0025201 | 0.0025201 | 0.0025201 | 0.0 | 0.19 Comm | 0.029568 | 0.029568 | 0.029568 | 0.0 | 2.27 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.08 Other | | 0.1302 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 123055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123055 -385.1374 -385.1374 33.297364 3.3656181 -22.126352 118.65283 -385.1374 0 123100 -385.13751 -385.13751 0.35068249 5.9720248 -7.175353 2.2553756 -385.13751 0 123200 -385.13752 -385.13752 -0.16374148 -0.14975278 0.004686576 -0.34615823 -385.13752 0 123300 -385.13752 -385.13752 0.016723157 0.11520346 0.090163231 -0.15519722 -385.13752 0 123400 -385.13752 -385.13752 3.2330769e-05 -0.00025798258 5.8454107e-05 0.00029652078 -385.13752 0 123500 -385.13752 -385.13752 3.7350984e-08 3.6949673e-07 2.7464635e-07 -5.3209013e-07 -385.13752 0 123547 -385.13752 -385.13752 -9.4740931e-08 1.1173323e-07 -1.7208425e-07 -2.2387177e-07 -385.13752 0 Loop time of 0.593254 on 1 procs for 492 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 = -385.137399068 -385.137516039 -385.137516039 Force two-norm initial, final = 0.100186 2.4889e-10 Force max component initial, final = 0.0914601 1.72555e-10 Final line search alpha, max atom move = 1 1.72555e-10 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5041 | 0.5041 | 0.5041 | 0.0 | 84.97 Neigh | 0.013628 | 0.013628 | 0.013628 | 0.0 | 2.30 Comm | 0.017345 | 0.017345 | 0.017345 | 0.0 | 2.92 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.10 Other | | 0.05749 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 123547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123547 -385.12523 -385.12523 41.545334 -254.94569 238.08893 141.49276 -385.12523 0 123600 -385.12544 -385.12544 -6.888097 -9.6805659 -9.5177294 -1.4659958 -385.12544 0 123700 -385.12544 -385.12544 -0.16664025 -0.097885836 -0.23289119 -0.16914371 -385.12544 0 123800 -385.12544 -385.12544 0.094099308 -0.21895522 0.47919826 0.022054878 -385.12544 0 123900 -385.12544 -385.12544 0.005230454 0.16944151 -0.024397301 -0.12935285 -385.12544 0 124000 -385.12544 -385.12544 0.0012601669 0.010045866 0.0011980232 -0.0074633884 -385.12544 0 124100 -385.12544 -385.12544 0.00056754542 0.00065577057 0.00020815157 0.00083871412 -385.12544 0 124200 -385.12544 -385.12544 0.00055501809 0.00048021768 0.00053307014 0.00065176644 -385.12544 0 124300 -385.12544 -385.12544 1.7395246e-06 7.2917045e-06 5.4042564e-06 -7.4773872e-06 -385.12544 0 124360 -385.12544 -385.12544 5.3341478e-08 7.3721196e-08 3.1913777e-08 5.4389462e-08 -385.12544 0 Loop time of 1.20943 on 1 procs for 813 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.125233225 -385.125440272 -385.125440272 Force two-norm initial, final = 0.293097 7.81746e-11 Force max component initial, final = 0.196524 5.68499e-11 Final line search alpha, max atom move = 1 5.68499e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0599 | 1.0599 | 1.0599 | 0.0 | 87.64 Neigh | 0.010108 | 0.010108 | 0.010108 | 0.0 | 0.84 Comm | 0.026019 | 0.026019 | 0.026019 | 0.0 | 2.15 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.08 Other | | 0.1123 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 124360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124360 -385.1041 -385.1041 59.854648 -263.98732 229.30509 214.24617 -385.1041 0 124400 -385.1045 -385.1045 7.2073293 8.2470018 7.4676973 5.9072888 -385.1045 0 124500 -385.10451 -385.10451 -0.10433184 0.29520166 0.01221056 -0.62040775 -385.10451 0 124600 -385.10451 -385.10451 -0.01109123 0.1553197 -0.12207788 -0.066515512 -385.10451 0 124700 -385.10451 -385.10451 0.056336878 0.088239355 -0.022867483 0.10363876 -385.10451 0 124800 -385.10451 -385.10451 0.028777951 0.0369907 0.039422867 0.0099202877 -385.10451 0 124815 -385.10451 -385.10451 -0.010013657 0.003589177 -0.019553654 -0.014076493 -385.10451 0 Loop time of 0.563709 on 1 procs for 455 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 = -385.10409919 -385.104514182 -385.104514182 Force two-norm initial, final = 0.323192 3.56098e-05 Force max component initial, final = 0.203504 1.50708e-05 Final line search alpha, max atom move = 1 1.50708e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4839 | 0.4839 | 0.4839 | 0.0 | 85.84 Neigh | 0.0099339 | 0.0099339 | 0.0099339 | 0.0 | 1.76 Comm | 0.01645 | 0.01645 | 0.01645 | 0.0 | 2.92 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.09 Other | | 0.05279 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22482 ave 22482 max 22482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22482 Ave neighs/atom = 193.81 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 : 124815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124815 -385.07806 -385.07806 73.257485 -236.1416 209.63884 246.27521 -385.07806 0 124900 -385.07858 -385.07858 -2.5964374 -2.6504659 -2.23812 -2.9007263 -385.07858 0 125000 -385.07858 -385.07858 1.3525532 1.306506 1.2441935 1.5069603 -385.07858 0 125100 -385.07858 -385.07858 -0.40374645 -0.5394486 -0.2319166 -0.43987414 -385.07858 0 125200 -385.07858 -385.07858 0.0069183253 0.026323206 -0.038946184 0.033377954 -385.07858 0 125300 -385.07858 -385.07858 0.020659064 0.019040428 0.015366684 0.02757008 -385.07858 0 125400 -385.07858 -385.07858 -0.00034437635 0.0068906395 0.0052959864 -0.013219755 -385.07858 0 125500 -385.07858 -385.07858 -0.0023895101 -0.0031384147 -0.0008446551 -0.0031854604 -385.07858 0 125600 -385.07858 -385.07858 -1.4994723e-06 -3.054418e-06 -4.3247374e-06 2.8807385e-06 -385.07858 0 125700 -385.07858 -385.07858 6.6901037e-08 1.9011301e-08 1.5413458e-07 2.7557227e-08 -385.07858 0 125747 -385.07858 -385.07858 -6.8939876e-09 1.6908229e-09 -2.7729884e-08 5.3570988e-09 -385.07858 0 Loop time of 1.21489 on 1 procs for 932 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.078058202 -385.078583015 -385.078583015 Force two-norm initial, final = 0.318828 2.21928e-11 Force max component initial, final = 0.189863 2.13751e-11 Final line search alpha, max atom move = 1 2.13751e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0425 | 1.0425 | 1.0425 | 0.0 | 85.81 Neigh | 0.024503 | 0.024503 | 0.024503 | 0.0 | 2.02 Comm | 0.034406 | 0.034406 | 0.034406 | 0.0 | 2.83 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0010953 | 0.0010953 | 0.0010953 | 0.0 | 0.09 Other | | 0.1122 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22490 ave 22490 max 22490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22490 Ave neighs/atom = 193.879 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 : 125747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125747 -385.05041 -385.05041 96.072629 -163.40157 184.10768 267.51177 -385.05041 0 125800 -385.05097 -385.05097 -4.0698585 -0.91846063 -5.7387654 -5.5523496 -385.05097 0 125900 -385.05097 -385.05097 -2.9951988 -5.8180512 -4.6631204 1.4955753 -385.05097 0 126000 -385.05098 -385.05098 1.0908119 1.1115994 0.099495936 2.0613405 -385.05098 0 126100 -385.05098 -385.05098 0.17244391 0.036783249 0.62690305 -0.14635458 -385.05098 0 126200 -385.05098 -385.05098 -0.014857468 -0.068053484 0.017856367 0.0056247141 -385.05098 0 126300 -385.05098 -385.05098 -0.009058833 0.010338335 -0.02221328 -0.015301554 -385.05098 0 126400 -385.05098 -385.05098 -0.00067300919 0.0069707475 -0.0035214732 -0.0054683018 -385.05098 0 126500 -385.05098 -385.05098 -0.0002754944 0.0038959278 -0.0022093257 -0.0025130853 -385.05098 0 126600 -385.05098 -385.05098 -1.0838529e-07 6.4527788e-06 -4.8584107e-06 -1.919524e-06 -385.05098 0 126700 -385.05098 -385.05098 -6.5044278e-08 -7.7914338e-08 -5.668598e-08 -6.0532516e-08 -385.05098 0 126704 -385.05098 -385.05098 -6.785092e-09 -2.1556623e-08 -3.4692963e-08 3.589431e-08 -385.05098 0 Loop time of 1.25713 on 1 procs for 957 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 = -385.050413206 -385.050975879 -385.050975879 Force two-norm initial, final = 0.292671 5.58929e-11 Force max component initial, final = 0.206249 2.76723e-11 Final line search alpha, max atom move = 1 2.76723e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.067 | 1.067 | 1.067 | 0.0 | 84.87 Neigh | 0.038603 | 0.038603 | 0.038603 | 0.0 | 3.07 Comm | 0.036022 | 0.036022 | 0.036022 | 0.0 | 2.87 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.09 Other | | 0.1142 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126704 -385.02394 -385.02394 119.21944 -66.722698 151.87789 272.50313 -385.02394 0 126800 -385.02446 -385.02446 -11.544295 -15.671446 -14.348965 -4.6124748 -385.02446 0 126900 -385.02446 -385.02446 0.86999784 0.66651581 0.86225461 1.0812231 -385.02446 0 127000 -385.02446 -385.02446 0.93641814 1.1308923 1.1554034 0.52295876 -385.02446 0 127100 -385.02446 -385.02446 0.0064567886 0.016037286 -0.0069020192 0.010235099 -385.02446 0 127200 -385.02446 -385.02446 -4.6204386e-06 9.0253159e-05 -0.00017264068 6.8526204e-05 -385.02446 0 127300 -385.02446 -385.02446 -2.9285788e-07 -8.1012415e-07 7.0725063e-07 -7.7570013e-07 -385.02446 0 127385 -385.02446 -385.02446 -5.4252638e-10 6.7345399e-10 -2.9484053e-09 6.4737217e-10 -385.02446 0 Loop time of 0.881446 on 1 procs for 681 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 = -385.023944542 -385.024462316 -385.024462316 Force two-norm initial, final = 0.258444 3.17944e-12 Force max component initial, final = 0.210118 2.27353e-12 Final line search alpha, max atom move = 1 2.27353e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74692 | 0.74692 | 0.74692 | 0.0 | 84.74 Neigh | 0.024149 | 0.024149 | 0.024149 | 0.0 | 2.74 Comm | 0.026201 | 0.026201 | 0.026201 | 0.0 | 2.97 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.01 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.10 Other | | 0.08316 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 127385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127385 -385.00109 -385.00109 129.05619 11.513675 116.12462 259.53027 -385.00109 0 127400 -385.00144 -385.00144 -14.123943 -14.0158 -28.742513 0.38648328 -385.00144 0 127500 -385.00149 -385.00149 -0.1089429 -0.23366565 -0.19836716 0.10520411 -385.00149 0 127600 -385.00149 -385.00149 -0.095670827 -0.33124025 0.075404891 -0.031177124 -385.00149 0 127700 -385.00149 -385.00149 -0.21615845 -0.21388459 -0.31758199 -0.11700876 -385.00149 0 127800 -385.00149 -385.00149 0.022631985 0.033367206 0.011500867 0.023027882 -385.00149 0 127900 -385.00149 -385.00149 -0.0032499725 -0.0029450151 -0.0025825033 -0.0042223991 -385.00149 0 128000 -385.00149 -385.00149 9.3294683e-05 5.3872256e-05 0.0001685715 5.7440293e-05 -385.00149 0 128100 -385.00149 -385.00149 -4.2777743e-08 -3.3753409e-06 3.0250775e-06 2.2193016e-07 -385.00149 0 128200 -385.00149 -385.00149 -5.363555e-09 8.2893779e-09 -1.4757666e-08 -9.6223767e-09 -385.00149 0 128202 -385.00149 -385.00149 -2.2766369e-09 -6.368932e-09 1.01611e-09 -1.4770887e-09 -385.00149 0 Loop time of 1.58918 on 1 procs for 817 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.001092238 -385.001486024 -385.001486024 Force two-norm initial, final = 0.229485 8.51014e-12 Force max component initial, final = 0.200139 4.91219e-12 Final line search alpha, max atom move = 1 4.91219e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3987 | 1.3987 | 1.3987 | 0.0 | 88.02 Neigh | 0.014612 | 0.014612 | 0.014612 | 0.0 | 0.92 Comm | 0.058085 | 0.058085 | 0.058085 | 0.0 | 3.66 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.07 Other | | 0.1164 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 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 : 128202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128202 -384.98417 -384.98417 111.33734 45.321154 74.758934 213.93193 -384.98417 0 128300 -384.98438 -384.98438 1.5064766 1.748966 1.7820833 0.98838041 -384.98438 0 128400 -384.98438 -384.98438 0.30730056 0.37571837 0.31308101 0.23310232 -384.98438 0 128445 -384.98438 -384.98438 -0.098713827 -0.090370231 -0.11038863 -0.095382617 -384.98438 0 Loop time of 0.614077 on 1 procs for 243 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 = -384.984165223 -384.98438223 -384.98438223 Force two-norm initial, final = 0.184466 0.000141854 Force max component initial, final = 0.164996 8.51486e-05 Final line search alpha, max atom move = 1 8.51486e-05 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49576 | 0.49576 | 0.49576 | 0.0 | 80.73 Neigh | 0.011141 | 0.011141 | 0.011141 | 0.0 | 1.81 Comm | 0.038425 | 0.038425 | 0.038425 | 0.0 | 6.26 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.01 Modify | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.05 Other | | 0.0684 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128445 -384.97503 -384.97503 65.781063 41.030808 26.387228 129.92515 -384.97503 0 128500 -384.97509 -384.97509 -8.3870485 -12.244128 -3.6784853 -9.2385317 -384.97509 0 128600 -384.9751 -384.9751 -0.57241963 -0.33773284 -1.7393404 0.35981438 -384.9751 0 128700 -384.9751 -384.9751 -0.29229268 -0.34971206 0.12353394 -0.65069991 -384.9751 0 128800 -384.9751 -384.9751 -0.041311886 0.030579231 -0.064273286 -0.090241601 -384.9751 0 128900 -384.9751 -384.9751 0.033158446 0.021820136 0.047001778 0.030653423 -384.9751 0 129000 -384.9751 -384.9751 -0.0005248087 -0.0022620499 0.0020004165 -0.0013127927 -384.9751 0 129100 -384.9751 -384.9751 -0.00026204197 -0.00031171803 -0.00022161409 -0.00025279378 -384.9751 0 129200 -384.9751 -384.9751 -1.8694979e-07 -6.9604749e-07 4.8057486e-07 -3.4537673e-07 -384.9751 0 129260 -384.9751 -384.9751 1.0664389e-08 3.05898e-09 -9.4253397e-10 2.9876722e-08 -384.9751 0 Loop time of 1.40789 on 1 procs for 815 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.975034308 -384.975095912 -384.975095912 Force two-norm initial, final = 0.109374 2.35311e-11 Force max component initial, final = 0.100216 2.30447e-11 Final line search alpha, max atom move = 1 2.30447e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2136 | 1.2136 | 1.2136 | 0.0 | 86.20 Neigh | 0.0054474 | 0.0054474 | 0.0054474 | 0.0 | 0.39 Comm | 0.048365 | 0.048365 | 0.048365 | 0.0 | 3.44 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.06 Other | | 0.1394 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129260 -384.9744 -384.9744 5.6930338 16.721836 -22.973666 23.330932 -384.9744 0 129300 -384.97441 -384.97441 -1.2659664 -3.8033625 -1.6872165 1.6926798 -384.97441 0 129400 -384.97441 -384.97441 -0.43764075 -0.78268257 -0.15093741 -0.37930226 -384.97441 0 129500 -384.97441 -384.97441 0.06589222 0.22041542 0.005566799 -0.028305564 -384.97441 0 129600 -384.97441 -384.97441 -0.056285439 -0.057406688 -0.03425486 -0.077194769 -384.97441 0 129700 -384.97441 -384.97441 -0.0039684215 0.0018872827 -0.0045203604 -0.0092721867 -384.97441 0 129800 -384.97441 -384.97441 -0.0018618683 0.0032131783 -0.0071521514 -0.0016466318 -384.97441 0 129900 -384.97441 -384.97441 -0.0011586837 0.0010037453 -0.0013406953 -0.0031391011 -384.97441 0 130000 -384.97441 -384.97441 -1.3377014e-05 -0.00079761383 0.00090123775 -0.00014375496 -384.97441 0 130043 -384.97441 -384.97441 4.6769601e-08 7.0523588e-07 2.9840345e-06 -3.5489616e-06 -384.97441 0 Loop time of 0.944299 on 1 procs for 783 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 = -384.974401731 -384.97441434 -384.97441434 Force two-norm initial, final = 0.0311012 3.66461e-09 Force max component initial, final = 0.0179971 2.73756e-09 Final line search alpha, max atom move = 1 2.73756e-09 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84055 | 0.84055 | 0.84055 | 0.0 | 89.01 Neigh | 0.0033698 | 0.0033698 | 0.0033698 | 0.0 | 0.36 Comm | 0.023281 | 0.023281 | 0.023281 | 0.0 | 2.47 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.09 Other | | 0.07611 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 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 : 130043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130043 -384.98154 -384.98154 -61.636121 -13.874679 -72.112622 -98.921062 -384.98154 0 130100 -384.98165 -384.98165 0.2522625 1.7562204 0.45885708 -1.45829 -384.98165 0 130200 -384.98165 -384.98165 0.59025208 0.65210078 0.63423278 0.48442267 -384.98165 0 130300 -384.98165 -384.98165 -0.97506175 -0.90635998 -0.89104586 -1.1277794 -384.98165 0 130400 -384.98165 -384.98165 0.1154749 0.15288014 0.17516619 0.018378376 -384.98165 0 130500 -384.98165 -384.98165 -0.065447885 0.019665084 -0.023647921 -0.19236082 -384.98165 0 130600 -384.98165 -384.98165 0.060075193 -0.010260522 0.063764548 0.12672155 -384.98165 0 130700 -384.98165 -384.98165 -0.012446217 0.014556744 0.035859812 -0.087755207 -384.98165 0 130800 -384.98165 -384.98165 0.00063815172 -0.0060592406 0.012058593 -0.0040848968 -384.98165 0 130900 -384.98165 -384.98165 5.3640527e-05 7.1200013e-05 6.7158889e-05 2.2562678e-05 -384.98165 0 131000 -384.98165 -384.98165 2.7179925e-08 -2.5706457e-07 6.275894e-08 2.758454e-07 -384.98165 0 131058 -384.98165 -384.98165 1.9007622e-09 4.1910196e-09 -5.4639033e-09 6.9751702e-09 -384.98165 0 Loop time of 1.84852 on 1 procs for 1015 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 = -384.981542672 -384.981654243 -384.981654243 Force two-norm initial, final = 0.102435 1.33531e-11 Force max component initial, final = 0.0763063 5.38047e-12 Final line search alpha, max atom move = 1 5.38047e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6163 | 1.6163 | 1.6163 | 0.0 | 87.44 Neigh | 0.0061448 | 0.0061448 | 0.0061448 | 0.0 | 0.33 Comm | 0.032664 | 0.032664 | 0.032664 | 0.0 | 1.77 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.06 Other | | 0.192 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131058 -384.99497 -384.99497 -120.06894 -21.629372 -117.63695 -220.94049 -384.99497 0 131100 -384.99529 -384.99529 2.823764 -5.1760698 24.849013 -11.201652 -384.99529 0 131200 -384.99531 -384.99531 1.2717603 -2.6975653 2.0503498 4.4624965 -384.99531 0 131300 -384.99531 -384.99531 -0.013800407 0.95614351 -0.40988271 -0.58766202 -384.99531 0 131400 -384.99531 -384.99531 -0.57588257 0.080489631 -0.79778246 -1.0103549 -384.99531 0 131500 -384.99531 -384.99531 -0.10933872 -0.14198446 -0.10080137 -0.085230306 -384.99531 0 131600 -384.99531 -384.99531 6.7321515e-06 4.1091868e-05 -0.0004218357 0.00040094029 -384.99531 0 131700 -384.99531 -384.99531 5.0199769e-07 3.7717718e-07 7.0721973e-07 4.2159617e-07 -384.99531 0 131800 -384.99531 -384.99531 8.9492924e-10 -9.0287234e-11 4.532855e-09 -1.7577801e-09 -384.99531 0 131809 -384.99531 -384.99531 -5.6746758e-09 -7.6414284e-09 1.4270795e-08 -2.3653394e-08 -384.99531 0 Loop time of 1.90848 on 1 procs for 751 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 = -384.994965472 -384.995311626 -384.995311626 Force two-norm initial, final = 0.203573 2.37616e-11 Force max component initial, final = 0.17042 1.82449e-11 Final line search alpha, max atom move = 1 1.82449e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5978 | 1.5978 | 1.5978 | 0.0 | 83.72 Neigh | 0.078671 | 0.078671 | 0.078671 | 0.0 | 4.12 Comm | 0.060049 | 0.060049 | 0.060049 | 0.0 | 3.15 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.05 Other | | 0.1708 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131809 -385.01324 -385.01324 -151.6933 17.258126 -156.43694 -315.9011 -385.01324 0 131900 -385.01386 -385.01386 -23.942312 -18.784066 -39.084799 -13.95807 -385.01386 0 132000 -385.01387 -385.01387 -5.2962616 -8.5972865 -11.60777 4.316272 -385.01387 0 132100 -385.01388 -385.01388 -0.25081344 0.015203782 -0.11286039 -0.65478373 -385.01388 0 132200 -385.01388 -385.01388 -0.22402603 0.17324289 -1.1728014 0.32748041 -385.01388 0 132300 -385.01388 -385.01388 0.16328553 0.2534338 0.11930001 0.11712277 -385.01388 0 132400 -385.01388 -385.01388 0.066267615 0.043014614 0.083492042 0.072296191 -385.01388 0 132500 -385.01388 -385.01388 0.18342562 0.12898114 0.24252686 0.17876885 -385.01388 0 132600 -385.01388 -385.01388 0.0054190221 0.0015868813 -0.013070712 0.027740897 -385.01388 0 132700 -385.01388 -385.01388 -0.0057633922 -0.005031338 -0.008670095 -0.0035887437 -385.01388 0 132800 -385.01388 -385.01388 0.00041240038 0.00025006564 0.00089504978 9.2085714e-05 -385.01388 0 132900 -385.01388 -385.01388 -3.2794461e-05 -3.7140032e-05 -2.7756114e-05 -3.3487236e-05 -385.01388 0 132946 -385.01388 -385.01388 2.6499921e-08 6.3502489e-09 -1.437804e-08 8.7527554e-08 -385.01388 0 Loop time of 2.98218 on 1 procs for 1137 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 = -385.013239783 -385.013875587 -385.013875587 Force two-norm initial, final = 0.283361 1.04107e-09 Force max component initial, final = 0.243637 2.53338e-10 Final line search alpha, max atom move = 0.5 1.26669e-10 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4805 | 2.4805 | 2.4805 | 0.0 | 83.18 Neigh | 0.11582 | 0.11582 | 0.11582 | 0.0 | 3.88 Comm | 0.10544 | 0.10544 | 0.10544 | 0.0 | 3.54 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.01 Modify | 0.0014985 | 0.0014985 | 0.0014985 | 0.0 | 0.05 Other | | 0.2786 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 Neighbor list builds = 112 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132946 -385.03494 -385.03494 -158.1877 92.201024 -191.7822 -374.98192 -385.03494 0 133000 -385.03575 -385.03575 -4.3238406 -5.5071853 -33.546725 26.082389 -385.03575 0 133100 -385.03579 -385.03579 0.54849214 -0.084873026 1.4837536 0.24659581 -385.03579 0 133200 -385.03579 -385.03579 -0.12969827 -0.40133819 0.46908985 -0.45684648 -385.03579 0 133300 -385.03579 -385.03579 -0.18817679 -0.094679167 -0.20638075 -0.26347046 -385.03579 0 133400 -385.03579 -385.03579 -0.0022516248 -0.0055069205 -0.0079760148 0.0067280608 -385.03579 0 133500 -385.03579 -385.03579 -0.000352937 -0.00026340034 -0.00026704008 -0.00052837059 -385.03579 0 133513 -385.03579 -385.03579 2.2044707e-06 1.2308603e-06 9.9608152e-06 -4.5782636e-06 -385.03579 0 Loop time of 1.42884 on 1 procs for 567 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.034939634 -385.035786243 -385.035786243 Force two-norm initial, final = 0.344051 2.40666e-08 Force max component initial, final = 0.289154 7.68014e-09 Final line search alpha, max atom move = 1 7.68014e-09 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2334 | 1.2334 | 1.2334 | 0.0 | 86.32 Neigh | 0.050127 | 0.050127 | 0.050127 | 0.0 | 3.51 Comm | 0.038424 | 0.038424 | 0.038424 | 0.0 | 2.69 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.05 Other | | 0.106 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 133513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133513 -385.05782 -385.05782 -140.37028 169.22272 -220.3851 -369.94845 -385.05782 0 133600 -385.05862 -385.05862 10.715239 11.516944 10.639517 9.9892551 -385.05862 0 133700 -385.05864 -385.05864 -0.30502454 -0.11863947 -0.37633276 -0.42010138 -385.05864 0 133800 -385.05864 -385.05864 -0.18646497 -0.082827655 -0.0070388416 -0.46952842 -385.05864 0 133900 -385.05864 -385.05864 -0.14673376 -0.29457327 -0.054493344 -0.091134677 -385.05864 0 134000 -385.05864 -385.05864 -0.0042412713 0.0023026283 -0.012703193 -0.0023232498 -385.05864 0 134100 -385.05864 -385.05864 -0.00062710773 -0.00025018223 -0.00059904607 -0.0010320949 -385.05864 0 134200 -385.05864 -385.05864 -0.00010166965 -8.043315e-05 -7.2276631e-05 -0.00015229918 -385.05864 0 134300 -385.05864 -385.05864 2.3301739e-08 1.0443397e-07 -5.6289187e-08 2.1760436e-08 -385.05864 0 134370 -385.05864 -385.05864 4.025577e-09 3.8901348e-09 5.4154177e-09 2.7711786e-09 -385.05864 0 Loop time of 1.70825 on 1 procs for 857 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.057820102 -385.058635916 -385.058635916 Force two-norm initial, final = 0.366928 6.59701e-12 Force max component initial, final = 0.285219 4.1751e-12 Final line search alpha, max atom move = 1 4.1751e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5056 | 1.5056 | 1.5056 | 0.0 | 88.14 Neigh | 0.036454 | 0.036454 | 0.036454 | 0.0 | 2.13 Comm | 0.032848 | 0.032848 | 0.032848 | 0.0 | 1.92 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.0010455 | 0.0010455 | 0.0010455 | 0.0 | 0.06 Other | | 0.1321 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 Neighbor list builds = 58 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 : 134370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134370 -385.07811 -385.07811 -107.80738 225.05041 -242.24201 -306.23054 -385.07811 0 134400 -385.07865 -385.07865 -2.7606863 -10.000375 -2.6261948 4.3445112 -385.07865 0 134500 -385.07872 -385.07872 0.34623878 0.65240879 0.29351833 0.092789223 -385.07872 0 134600 -385.07872 -385.07872 0.040276106 -0.15616694 0.16569703 0.11129823 -385.07872 0 134700 -385.07872 -385.07872 0.13541399 0.075415059 0.11090802 0.2199189 -385.07872 0 134800 -385.07872 -385.07872 -0.11041858 -0.11562469 -0.055955467 -0.15967559 -385.07872 0 134900 -385.07872 -385.07872 -0.0093237995 -0.010688888 -0.0098501656 -0.0074323454 -385.07872 0 135000 -385.07872 -385.07872 -4.7975643e-05 -0.0019486934 0.0058560531 -0.0040512867 -385.07872 0 135100 -385.07872 -385.07872 2.6575015e-05 0.00028639529 0.00016357214 -0.00037024239 -385.07872 0 135200 -385.07872 -385.07872 6.7923305e-09 1.4180712e-07 -2.132107e-08 -1.0010906e-07 -385.07872 0 135300 -385.07872 -385.07872 -4.8135916e-09 -4.8993273e-09 -7.2204236e-09 -2.3210238e-09 -385.07872 0 135309 -385.07872 -385.07872 5.5140731e-09 5.7397401e-09 4.9743923e-09 5.8280868e-09 -385.07872 0 Loop time of 2.02752 on 1 procs for 939 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 = -385.078112257 -385.07872433 -385.07872433 Force two-norm initial, final = 0.35486 1.06683e-11 Force max component initial, final = 0.236057 4.493e-12 Final line search alpha, max atom move = 1 4.493e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7595 | 1.7595 | 1.7595 | 0.0 | 86.78 Neigh | 0.070334 | 0.070334 | 0.070334 | 0.0 | 3.47 Comm | 0.052181 | 0.052181 | 0.052181 | 0.0 | 2.57 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.0011635 | 0.0011635 | 0.0011635 | 0.0 | 0.06 Other | | 0.1441 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135309 -385.09105 -385.09105 -57.276351 254.80343 -251.77162 -174.86086 -385.09105 0 135400 -385.09133 -385.09133 -0.9527543 -3.6834532 0.26400755 0.56118274 -385.09133 0 135500 -385.09133 -385.09133 -1.0416585 -0.12216227 -1.0176842 -1.9851289 -385.09133 0 135600 -385.09133 -385.09133 0.32513658 0.41011419 0.085319469 0.47997609 -385.09133 0 135700 -385.09133 -385.09133 0.0035046126 -0.019006655 0.0096975164 0.019822976 -385.09133 0 135800 -385.09133 -385.09133 -5.5718146e-05 0.0003400253 -0.00015099518 -0.00035618455 -385.09133 0 135900 -385.09133 -385.09133 -5.6991879e-07 -6.6754901e-07 -2.5047924e-06 1.462585e-06 -385.09133 0 136000 -385.09133 -385.09133 5.5413966e-07 5.1413719e-07 1.8027582e-06 -6.5447642e-07 -385.09133 0 136038 -385.09133 -385.09133 9.0668882e-08 1.2625367e-07 5.2202568e-08 9.3550408e-08 -385.09133 0 Loop time of 1.74313 on 1 procs for 729 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 = -385.091051917 -385.09132728 -385.09132728 Force two-norm initial, final = 0.310389 1.29405e-10 Force max component initial, final = 0.196387 9.72662e-11 Final line search alpha, max atom move = 1 9.72662e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5052 | 1.5052 | 1.5052 | 0.0 | 86.35 Neigh | 0.047901 | 0.047901 | 0.047901 | 0.0 | 2.75 Comm | 0.058251 | 0.058251 | 0.058251 | 0.0 | 3.34 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.05 Other | | 0.1307 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 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 : 136038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136038 -385.09167 -385.09167 8.0591534 261.68815 -248.49714 10.986456 -385.09167 0 136100 -385.09176 -385.09176 -0.76852316 -0.98429197 -0.64852482 -0.67275269 -385.09176 0 136200 -385.09176 -385.09176 0.19284014 0.55809173 -0.12822888 0.14865757 -385.09176 0 136300 -385.09176 -385.09176 0.056181767 0.09431588 0.084083754 -0.0098543339 -385.09176 0 136400 -385.09176 -385.09176 0.045430424 0.051097454 0.041248173 0.043945645 -385.09176 0 136500 -385.09176 -385.09176 0.003737498 0.0013600441 0.0041756629 0.005676787 -385.09176 0 136600 -385.09176 -385.09176 0.00033516437 0.00063372971 -2.0478361e-05 0.00039224175 -385.09176 0 136700 -385.09176 -385.09176 1.2059399e-05 -9.8553748e-05 0.00015876921 -2.403727e-05 -385.09176 0 136800 -385.09176 -385.09176 1.6743663e-09 3.2480506e-07 -2.1854053e-06 1.8656234e-06 -385.09176 0 136900 -385.09176 -385.09176 -9.3139563e-08 -8.6360285e-08 -1.0766528e-07 -8.5393125e-08 -385.09176 0 136923 -385.09176 -385.09176 1.846916e-08 5.7128316e-09 2.2488063e-08 2.7206586e-08 -385.09176 0 Loop time of 2.03441 on 1 procs for 885 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 = -385.091668181 -385.091757837 -385.091757837 Force two-norm initial, final = 0.278626 2.85585e-11 Force max component initial, final = 0.201678 2.09674e-11 Final line search alpha, max atom move = 1 2.09674e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7934 | 1.7934 | 1.7934 | 0.0 | 88.15 Neigh | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.04 Comm | 0.031497 | 0.031497 | 0.031497 | 0.0 | 1.55 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.06 Other | | 0.2073 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 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 : 136923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136923 -385.07638 -385.07638 86.344681 246.30955 -228.12366 240.84815 -385.07638 0 137000 -385.07678 -385.07678 -7.0838867 -5.3643362 -3.9971055 -11.890218 -385.07678 0 137100 -385.07679 -385.07679 -1.4662404 -0.77697338 -2.4698165 -1.1519312 -385.07679 0 137200 -385.07679 -385.07679 -0.80383803 -0.44526374 -2.0827314 0.1164811 -385.07679 0 137300 -385.07679 -385.07679 -0.010378217 0.26892579 -0.42011077 0.12005033 -385.07679 0 137400 -385.07679 -385.07679 -0.054990125 0.0076506747 -0.095084946 -0.077536104 -385.07679 0 137500 -385.07679 -385.07679 -0.00078846067 0.0013752019 -0.0034938336 -0.00024675025 -385.07679 0 137600 -385.07679 -385.07679 -7.7371693e-06 -3.6568909e-06 -1.6375195e-05 -3.179422e-06 -385.07679 0 137700 -385.07679 -385.07679 -8.5450398e-09 7.8499273e-08 -1.7502181e-07 7.0887421e-08 -385.07679 0 137724 -385.07679 -385.07679 -9.0601648e-10 2.7661362e-10 -4.3256269e-09 1.3309639e-09 -385.07679 0 Loop time of 2.11386 on 1 procs for 801 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 = -385.076379951 -385.076789897 -385.076789897 Force two-norm initial, final = 0.323928 6.26135e-12 Force max component initial, final = 0.189826 3.33507e-12 Final line search alpha, max atom move = 1 3.33507e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.896 | 1.896 | 1.896 | 0.0 | 89.69 Neigh | 0.03242 | 0.03242 | 0.03242 | 0.0 | 1.53 Comm | 0.042481 | 0.042481 | 0.042481 | 0.0 | 2.01 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.05 Other | | 0.1417 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 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 : 137724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137724 -385.04438 -385.04438 167.32227 209.99735 -191.08637 483.05584 -385.04438 0 137800 -385.04577 -385.04577 6.4292923 19.738773 3.9581918 -4.4090878 -385.04577 0 137900 -385.04578 -385.04578 0.044325119 0.062547706 -0.029800631 0.10022828 -385.04578 0 138000 -385.04578 -385.04578 0.85906685 -0.39103023 1.2708336 1.6973972 -385.04578 0 138100 -385.04578 -385.04578 -0.17849319 -0.15113511 -0.099895406 -0.28444906 -385.04578 0 138200 -385.04578 -385.04578 0.063113265 0.08706723 0.064825717 0.037446847 -385.04578 0 138300 -385.04578 -385.04578 -0.0061266967 -0.031439636 -0.016539833 0.029599379 -385.04578 0 138400 -385.04578 -385.04578 -0.0023247152 -0.0018716507 -0.010464739 0.0053622437 -385.04578 0 138500 -385.04578 -385.04578 0.0077471958 0.0071511609 0.006663972 0.0094264545 -385.04578 0 138600 -385.04578 -385.04578 1.2593027e-05 -1.3197237e-05 -7.5330119e-06 5.8509332e-05 -385.04578 0 138700 -385.04578 -385.04578 2.5716776e-08 3.6578391e-09 -1.6140112e-07 2.348936e-07 -385.04578 0 138776 -385.04578 -385.04578 -2.3171835e-08 -2.8234601e-08 -2.8148506e-08 -1.3132399e-08 -385.04578 0 Loop time of 2.15378 on 1 procs for 1052 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 = -385.044381153 -385.045780253 -385.045780253 Force two-norm initial, final = 0.447718 4.25226e-11 Force max component initial, final = 0.372319 2.17639e-11 Final line search alpha, max atom move = 1 2.17639e-11 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7846 | 1.7846 | 1.7846 | 0.0 | 82.86 Neigh | 0.080077 | 0.080077 | 0.080077 | 0.0 | 3.72 Comm | 0.066615 | 0.066615 | 0.066615 | 0.0 | 3.09 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0012553 | 0.0012553 | 0.0012553 | 0.0 | 0.06 Other | | 0.221 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138776 -384.99797 -384.99797 239.8893 159.94056 -143.62752 703.35485 -384.99797 0 138800 -385.00054 -385.00054 -43.444764 47.711438 -53.602985 -124.44275 -385.00054 0 138900 -385.0008 -385.0008 -4.3250588 0.75010927 -5.8394891 -7.8857964 -385.0008 0 139000 -385.0008 -385.0008 -0.23496017 -0.24725788 -0.14853661 -0.30908601 -385.0008 0 139100 -385.0008 -385.0008 -0.00073217257 -0.030930216 -0.014587279 0.043320977 -385.0008 0 139200 -385.0008 -385.0008 0.013353404 0.020158691 0.023395352 -0.0034938295 -385.0008 0 139300 -385.0008 -385.0008 0.0014951881 0.003180946 0.00082461774 0.00048000068 -385.0008 0 139400 -385.0008 -385.0008 6.3515334e-05 2.2338256e-05 6.0550553e-05 0.00010765719 -385.0008 0 139500 -385.0008 -385.0008 1.3242948e-09 -3.1488002e-07 4.2736466e-07 -1.0851176e-07 -385.0008 0 139600 -385.0008 -385.0008 8.4542713e-09 -1.7786023e-08 1.2883552e-08 3.0265285e-08 -385.0008 0 139647 -385.0008 -385.0008 8.2364586e-09 8.6332851e-09 7.9734935e-09 8.1025973e-09 -385.0008 0 Loop time of 1.40934 on 1 procs for 871 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.997974392 -385.000803349 -385.000803349 Force two-norm initial, final = 0.593168 1.12215e-11 Force max component initial, final = 0.542218 6.65739e-12 Final line search alpha, max atom move = 1 6.65739e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1633 | 1.1633 | 1.1633 | 0.0 | 82.54 Neigh | 0.035491 | 0.035491 | 0.035491 | 0.0 | 2.52 Comm | 0.046782 | 0.046782 | 0.046782 | 0.0 | 3.32 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.07 Other | | 0.1626 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139647 -384.9415 -384.9415 282.16892 94.991976 -95.208582 846.72335 -384.9415 0 139700 -384.94545 -384.94545 85.722703 112.06518 62.513978 82.588949 -384.94545 0 139800 -384.94557 -384.94557 -0.48929362 -0.13736061 0.26187293 -1.5923932 -384.94557 0 139900 -384.94558 -384.94558 -0.073740808 0.0094416599 -0.068390514 -0.16227357 -384.94558 0 140000 -384.94558 -384.94558 1.1809865 1.0248517 1.4292928 1.088815 -384.94558 0 140100 -384.94558 -384.94558 -0.0096547854 0.0094291101 -0.081403254 0.043009788 -384.94558 0 140146 -384.94558 -384.94558 0.027210041 0.0019458572 0.033659281 0.046024984 -384.94558 0 Loop time of 0.741139 on 1 procs for 499 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 = -384.941497666 -384.945575418 -384.945575418 Force two-norm initial, final = 0.695328 4.40774e-05 Force max component initial, final = 0.652911 3.54805e-05 Final line search alpha, max atom move = 1 3.54805e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60766 | 0.60766 | 0.60766 | 0.0 | 81.99 Neigh | 0.035039 | 0.035039 | 0.035039 | 0.0 | 4.73 Comm | 0.017948 | 0.017948 | 0.017948 | 0.0 | 2.42 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.07 Other | | 0.07988 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 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 : 140146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140146 -384.87921 -384.87921 293.05657 24.48157 -53.97076 908.65889 -384.87921 0 140200 -384.88387 -384.88387 -45.335185 -33.173058 -46.746023 -56.086475 -384.88387 0 140300 -384.88397 -384.88397 -12.752255 -8.697034 -5.6634926 -23.896239 -384.88397 0 140400 -384.88398 -384.88398 0.073022648 0.0044536278 0.38610195 -0.17148763 -384.88398 0 140500 -384.88398 -384.88398 0.25866626 0.3843072 -0.29044001 0.68213158 -384.88398 0 140600 -384.88398 -384.88398 0.10183679 -0.029825144 0.17079939 0.16453611 -384.88398 0 140700 -384.88398 -384.88398 0.065798988 -0.032191222 0.12782687 0.10176131 -384.88398 0 140800 -384.88398 -384.88398 0.036867931 0.043469798 0.081616931 -0.014482937 -384.88398 0 140900 -384.88398 -384.88398 0.11241238 0.33691242 -0.097755492 0.098080203 -384.88398 0 141000 -384.88398 -384.88398 0.067339735 0.1409153 0.091875153 -0.030771247 -384.88398 0 141060 -384.88398 -384.88398 0.0062673877 0.0077553663 0.012089593 -0.0010427959 -384.88398 0 Loop time of 1.82716 on 1 procs for 914 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 = -384.87921195 -384.883980496 -384.883980496 Force two-norm initial, final = 0.742286 1.46745e-05 Force max component initial, final = 0.700883 9.32854e-06 Final line search alpha, max atom move = 1 9.32854e-06 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5034 | 1.5034 | 1.5034 | 0.0 | 82.28 Neigh | 0.10445 | 0.10445 | 0.10445 | 0.0 | 5.72 Comm | 0.036178 | 0.036178 | 0.036178 | 0.0 | 1.98 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0010755 | 0.0010755 | 0.0010755 | 0.0 | 0.06 Other | | 0.1819 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 164 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141060 -384.81458 -384.81458 292.03981 -31.820925 -17.140887 925.08125 -384.81458 0 141100 -384.81937 -384.81937 -3.7949054 27.639902 3.2044362 -42.229054 -384.81937 0 141200 -384.81954 -384.81954 4.6226296 4.4664188 5.1907569 4.2107133 -384.81954 0 141300 -384.81954 -384.81954 -0.078555453 -0.027947307 -0.62157463 0.41385558 -384.81954 0 141400 -384.81954 -384.81954 0.45698705 0.36873394 0.11027793 0.89194927 -384.81954 0 141500 -384.81954 -384.81954 -0.15132422 -0.57285753 0.37044062 -0.25155576 -384.81954 0 141600 -384.81954 -384.81954 -0.14888466 -0.083759631 -0.034342995 -0.32855136 -384.81954 0 141700 -384.81954 -384.81954 -0.084408885 -0.10575054 0.37550278 -0.52297889 -384.81954 0 141800 -384.81954 -384.81954 -0.079936222 0.0085569063 -0.07260273 -0.17576284 -384.81954 0 141900 -384.81954 -384.81954 0.081150652 0.094077373 0.069070567 0.080304015 -384.81954 0 142000 -384.81954 -384.81954 0.037049867 0.058828044 0.025834843 0.026486714 -384.81954 0 142100 -384.81954 -384.81954 -0.0045568591 -0.0035902386 0.019550796 -0.029631135 -384.81954 0 142200 -384.81954 -384.81954 -0.008717751 -0.0057719708 -0.011468565 -0.0089127177 -384.81954 0 142300 -384.81954 -384.81954 9.5055324e-05 0.0011442705 -0.00062553383 -0.00023357067 -384.81954 0 142400 -384.81954 -384.81954 0.00019468637 0.00028367738 3.0556807e-05 0.00026982493 -384.81954 0 142500 -384.81954 -384.81954 8.5916489e-08 -4.3685657e-06 -7.5654629e-06 1.2191778e-05 -384.81954 0 142592 -384.81954 -384.81954 9.9525623e-09 1.3438567e-08 8.7792826e-09 7.6398372e-09 -384.81954 0 Loop time of 2.47246 on 1 procs for 1532 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 = -384.814579744 -384.819539504 -384.819539504 Force two-norm initial, final = 0.757079 1.56841e-11 Force max component initial, final = 0.713773 1.03746e-11 Final line search alpha, max atom move = 1 1.03746e-11 Iterations, force evaluations = 1532 3064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.145 | 2.145 | 2.145 | 0.0 | 86.76 Neigh | 0.04766 | 0.04766 | 0.04766 | 0.0 | 1.93 Comm | 0.06725 | 0.06725 | 0.06725 | 0.0 | 2.72 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.01 Modify | 0.0016813 | 0.0016813 | 0.0016813 | 0.0 | 0.07 Other | | 0.2105 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142592 -384.75081 -384.75081 288.47211 -63.984979 10.173256 919.22804 -384.75081 0 142600 -384.75483 -384.75483 -78.716235 -213.53624 274.19119 -296.80366 -384.75483 0 142700 -384.75565 -384.75565 -32.912054 -41.3261 -49.965817 -7.4442446 -384.75565 0 142800 -384.75566 -384.75566 -0.10430404 -0.098799744 0.12403887 -0.33815126 -384.75566 0 142900 -384.75566 -384.75566 1.3529327 3.1661589 -2.0062034 2.8988428 -384.75566 0 143000 -384.75566 -384.75566 -0.033761279 0.017541549 -0.018256355 -0.10056903 -384.75566 0 143100 -384.75566 -384.75566 -0.034691449 -0.16780366 0.039462089 0.02426722 -384.75566 0 143200 -384.75566 -384.75566 -0.0027715126 -0.0038081603 -0.00097295275 -0.0035334248 -384.75566 0 143300 -384.75566 -384.75566 -7.4557852e-06 -2.8157221e-05 -2.7103144e-05 3.2893009e-05 -384.75566 0 143400 -384.75566 -384.75566 -2.3651349e-09 4.9884409e-08 -5.5670684e-08 -1.3091301e-09 -384.75566 0 143438 -384.75566 -384.75566 -2.2229806e-09 -1.0588293e-08 -4.6116943e-09 8.5310454e-09 -384.75566 0 Loop time of 2.15958 on 1 procs for 846 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 = -384.750805626 -384.75566149 -384.75566149 Force two-norm initial, final = 0.753446 1.67892e-11 Force max component initial, final = 0.709481 8.17683e-12 Final line search alpha, max atom move = 1 8.17683e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7728 | 1.7728 | 1.7728 | 0.0 | 82.09 Neigh | 0.090984 | 0.090984 | 0.090984 | 0.0 | 4.21 Comm | 0.096268 | 0.096268 | 0.096268 | 0.0 | 4.46 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.05 Other | | 0.1983 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143438 -384.69107 -384.69107 285.49626 -73.086704 27.891299 901.68417 -384.69107 0 143500 -384.69543 -384.69543 -3.9778646 3.0391547 33.984959 -48.957708 -384.69543 0 143600 -384.69551 -384.69551 -1.9299952 0.41009947 -5.1218657 -1.0782195 -384.69551 0 143700 -384.69551 -384.69551 -0.12203222 0.18229158 -0.34694863 -0.20143961 -384.69551 0 143800 -384.69551 -384.69551 0.15315762 0.18139012 0.30813498 -0.030052242 -384.69551 0 143900 -384.69551 -384.69551 0.0026462846 0.0019752735 0.00079201797 0.0051715623 -384.69551 0 144000 -384.69551 -384.69551 0.0011772046 0.00066403635 0.0038931223 -0.0010255448 -384.69551 0 144023 -384.69551 -384.69551 -0.00016772509 -3.609305e-05 -0.00015488519 -0.00031219704 -384.69551 0 Loop time of 0.775351 on 1 procs for 585 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 = -384.691067313 -384.69550664 -384.69550664 Force two-norm initial, final = 0.737775 3.65524e-07 Force max component initial, final = 0.696168 2.41002e-07 Final line search alpha, max atom move = 1 2.41002e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65788 | 0.65788 | 0.65788 | 0.0 | 84.85 Neigh | 0.040884 | 0.040884 | 0.040884 | 0.0 | 5.27 Comm | 0.019726 | 0.019726 | 0.019726 | 0.0 | 2.54 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.07 Other | | 0.05616 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144023 -384.63764 -384.63764 262.42951 -84.230729 24.887492 846.63176 -384.63764 0 144100 -384.64135 -384.64135 10.874291 12.075791 11.086807 9.4602738 -384.64135 0 144200 -384.64138 -384.64138 -7.5327698 -2.8060787 -2.3411648 -17.451066 -384.64138 0 144300 -384.64139 -384.64139 -1.4898386 -0.13961537 -0.031760429 -4.2981399 -384.64139 0 144400 -384.64139 -384.64139 -0.40039697 -0.3755335 -0.57971574 -0.24594168 -384.64139 0 144500 -384.64139 -384.64139 0.12844315 -0.10217187 0.23179786 0.25570347 -384.64139 0 144600 -384.64139 -384.64139 0.14048889 0.45759744 0.22621479 -0.26234555 -384.64139 0 144700 -384.64139 -384.64139 0.10135225 0.14379325 0.0953086 0.064954908 -384.64139 0 144800 -384.64139 -384.64139 5.5719868e-05 1.3451034e-05 0.00080652281 -0.00065281424 -384.64139 0 144867 -384.64139 -384.64139 0.0001406311 0.0002126831 7.4197288e-05 0.00013501291 -384.64139 0 Loop time of 1.22551 on 1 procs for 844 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 = -384.637635271 -384.641387566 -384.641387566 Force two-norm initial, final = 0.691822 2.13379e-07 Force max component initial, final = 0.653882 1.64343e-07 Final line search alpha, max atom move = 1 1.64343e-07 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95306 | 0.95306 | 0.95306 | 0.0 | 77.77 Neigh | 0.13173 | 0.13173 | 0.13173 | 0.0 | 10.75 Comm | 0.048748 | 0.048748 | 0.048748 | 0.0 | 3.98 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.08 Other | | 0.09086 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 124 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144867 -384.59138 -384.59138 230.03936 -86.892192 18.184754 758.82552 -384.59138 0 144900 -384.59416 -384.59416 -10.279073 -41.551948 22.360359 -11.645631 -384.59416 0 145000 -384.5943 -384.5943 -3.9846444 -0.98852815 -0.67159527 -10.29381 -384.5943 0 145100 -384.59431 -384.59431 -2.2839701 0.026688827 0.23726831 -7.1158673 -384.59431 0 145200 -384.59431 -384.59431 -0.99406115 -3.2486389 -3.3305101 3.5969656 -384.59431 0 145300 -384.59431 -384.59431 0.35907976 0.66921191 0.13868537 0.26934201 -384.59431 0 145400 -384.59431 -384.59431 0.00039651759 0.0051054478 -0.024705151 0.020789256 -384.59431 0 145428 -384.59431 -384.59431 0.030075827 0.023413529 0.038776804 0.028037148 -384.59431 0 Loop time of 1.32185 on 1 procs for 561 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 = -384.591380387 -384.594309448 -384.594309448 Force two-norm initial, final = 0.619582 4.87374e-05 Force max component initial, final = 0.586249 2.99655e-05 Final line search alpha, max atom move = 1 2.99655e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0555 | 1.0555 | 1.0555 | 0.0 | 79.85 Neigh | 0.097084 | 0.097084 | 0.097084 | 0.0 | 7.34 Comm | 0.02599 | 0.02599 | 0.02599 | 0.0 | 1.97 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.05 Other | | 0.1425 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 90 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145428 -384.55229 -384.55229 186.31348 -84.727549 6.287661 637.38033 -384.55229 0 145500 -384.55428 -384.55428 -12.584268 -19.698042 -17.951058 -0.10370392 -384.55428 0 145600 -384.55431 -384.55431 -6.1318624 -9.242049 -8.570051 -0.58348715 -384.55431 0 145700 -384.55432 -384.55432 -2.7707986 -3.8912214 -3.5128339 -0.90834031 -384.55432 0 145800 -384.55432 -384.55432 0.80887016 0.43045532 0.92164173 1.0745134 -384.55432 0 145900 -384.55432 -384.55432 -0.29554102 0.024268116 -0.35349138 -0.5573998 -384.55432 0 146000 -384.55432 -384.55432 -0.07524703 -0.16277634 -0.062672391 -0.0002923607 -384.55432 0 146100 -384.55432 -384.55432 -0.01319803 -0.0018055761 -0.013758296 -0.024030218 -384.55432 0 146200 -384.55432 -384.55432 -0.022121378 -0.010754597 -0.035775949 -0.019833589 -384.55432 0 146300 -384.55432 -384.55432 0.00081553042 -0.00060735439 0.00043630647 0.0026176392 -384.55432 0 146400 -384.55432 -384.55432 -0.0028766036 -0.0041289486 -0.0016731904 -0.0028276719 -384.55432 0 146500 -384.55432 -384.55432 0.00052823096 0.00027695834 -0.00012924645 0.001436981 -384.55432 0 146537 -384.55432 -384.55432 -0.00048169416 -1.495383e-05 -0.00056256179 -0.00086756685 -384.55432 0 Loop time of 2.8632 on 1 procs for 1109 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 = -384.552286672 -384.554316458 -384.554316458 Force two-norm initial, final = 0.521308 8.0381e-07 Force max component initial, final = 0.492565 6.70375e-07 Final line search alpha, max atom move = 1 6.70375e-07 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3451 | 2.3451 | 2.3451 | 0.0 | 81.91 Neigh | 0.16812 | 0.16812 | 0.16812 | 0.0 | 5.87 Comm | 0.088199 | 0.088199 | 0.088199 | 0.0 | 3.08 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.001364 | 0.001364 | 0.001364 | 0.0 | 0.05 Other | | 0.2601 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 168 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146537 -384.51987 -384.51987 148.31967 -65.927805 2.4427381 508.44407 -384.51987 0 146600 -384.52116 -384.52116 -14.239561 -7.4945667 -32.806337 -2.4177788 -384.52116 0 146700 -384.52118 -384.52118 -8.0348621 -10.988285 -11.654145 -1.4621561 -384.52118 0 146800 -384.52119 -384.52119 -3.1577218 -4.0162351 -4.1754365 -1.2814936 -384.52119 0 146900 -384.52119 -384.52119 -0.018202073 -0.63912561 0.88827363 -0.30375424 -384.52119 0 147000 -384.52119 -384.52119 -0.17591118 -0.21256522 -0.14868618 -0.16648215 -384.52119 0 147100 -384.52119 -384.52119 -0.22035604 -0.16957456 -0.39674135 -0.094752224 -384.52119 0 147200 -384.52119 -384.52119 -0.26263778 -0.2400835 -0.36927745 -0.17855239 -384.52119 0 147300 -384.52119 -384.52119 0.055782936 -0.052722271 0.10079623 0.11927485 -384.52119 0 147400 -384.52119 -384.52119 0.0058963977 -0.050660271 0.064132005 0.0042174588 -384.52119 0 147500 -384.52119 -384.52119 0.00050526068 0.0054590193 -0.0015275272 -0.0024157101 -384.52119 0 147600 -384.52119 -384.52119 0.0068609449 -0.0090768717 -0.0024429782 0.032102685 -384.52119 0 147700 -384.52119 -384.52119 -1.4001041e-06 1.384769e-06 3.619959e-06 -9.2050401e-06 -384.52119 0 147800 -384.52119 -384.52119 -2.5475249e-06 -3.7518911e-06 -3.1906783e-06 -7.0000519e-07 -384.52119 0 147900 -384.52119 -384.52119 -1.1505948e-08 -1.5148504e-08 -2.111644e-08 1.7471006e-09 -384.52119 0 147994 -384.52119 -384.52119 -2.5775117e-10 -7.4906912e-11 1.3293384e-09 -2.027685e-09 -384.52119 0 Loop time of 2.35529 on 1 procs for 1457 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 = -384.519869249 -384.521186734 -384.521186734 Force two-norm initial, final = 0.415773 2.66199e-12 Force max component initial, final = 0.393009 1.56722e-12 Final line search alpha, max atom move = 1 1.56722e-12 Iterations, force evaluations = 1457 2914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9851 | 1.9851 | 1.9851 | 0.0 | 84.28 Neigh | 0.09511 | 0.09511 | 0.09511 | 0.0 | 4.04 Comm | 0.05176 | 0.05176 | 0.05176 | 0.0 | 2.20 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.0016046 | 0.0016046 | 0.0016046 | 0.0 | 0.07 Other | | 0.2214 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 134 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147994 -384.49439 -384.49439 112.72846 -44.51586 0.77247092 381.92878 -384.49439 0 148000 -384.49491 -384.49491 -4.8722271 10.533177 -10.567194 -14.582665 -384.49491 0 148100 -384.49514 -384.49514 -5.7259991 0.087090261 -1.8902653 -15.374822 -384.49514 0 148200 -384.49515 -384.49515 -2.5429064 0.60600554 -0.2876529 -7.9470719 -384.49515 0 148300 -384.49515 -384.49515 0.47614299 0.51121269 0.53299453 0.38422175 -384.49515 0 148400 -384.49515 -384.49515 0.024246226 0.0924674 -0.21635738 0.19662865 -384.49515 0 148500 -384.49515 -384.49515 -0.0071987959 -0.011842731 -0.013839125 0.0040854682 -384.49515 0 148600 -384.49515 -384.49515 -0.0071036127 0.0046300132 -0.0058075493 -0.020133302 -384.49515 0 148626 -384.49515 -384.49515 0.0011883906 -0.001713206 0.00026882287 0.005009555 -384.49515 0 Loop time of 0.806939 on 1 procs for 632 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 = -384.494392772 -384.49514635 -384.49514635 Force two-norm initial, final = 0.312086 7.28262e-06 Force max component initial, final = 0.295274 3.87279e-06 Final line search alpha, max atom move = 1 3.87279e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65545 | 0.65545 | 0.65545 | 0.0 | 81.23 Neigh | 0.060664 | 0.060664 | 0.060664 | 0.0 | 7.52 Comm | 0.024274 | 0.024274 | 0.024274 | 0.0 | 3.01 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.08 Other | | 0.06575 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 120 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148626 -384.47661 -384.47661 74.720139 -28.400149 0.69231352 251.86825 -384.47661 0 148700 -384.47694 -384.47694 -4.6365556 -0.80308183 0.0037297774 -13.110315 -384.47694 0 148800 -384.47695 -384.47695 -0.53580936 -0.14123357 0.1065363 -1.5727308 -384.47695 0 148900 -384.47695 -384.47695 -1.1129297 -2.4577401 0.13852471 -1.0195736 -384.47695 0 149000 -384.47695 -384.47695 -0.044460328 0.28935814 -0.18199792 -0.2407412 -384.47695 0 149100 -384.47695 -384.47695 -0.04106109 -0.032714756 -0.042129575 -0.048338939 -384.47695 0 149200 -384.47695 -384.47695 -0.0026480451 -0.0036158759 0.00092219923 -0.0052504587 -384.47695 0 149300 -384.47695 -384.47695 -1.8335515e-06 7.2723818e-06 -6.2221884e-06 -6.5508479e-06 -384.47695 0 149400 -384.47695 -384.47695 4.9073418e-09 2.8619829e-08 -5.6777069e-08 4.2879265e-08 -384.47695 0 149463 -384.47695 -384.47695 8.1593561e-10 -8.0056977e-09 -1.4950911e-08 2.5404415e-08 -384.47695 0 Loop time of 1.05297 on 1 procs for 837 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 = -384.476613798 -384.476948542 -384.476948542 Force two-norm initial, final = 0.205786 2.48461e-11 Force max component initial, final = 0.194753 1.96429e-11 Final line search alpha, max atom move = 1 1.96429e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84463 | 0.84463 | 0.84463 | 0.0 | 80.21 Neigh | 0.085206 | 0.085206 | 0.085206 | 0.0 | 8.09 Comm | 0.02852 | 0.02852 | 0.02852 | 0.0 | 2.71 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.08 Other | | 0.09363 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 94 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149463 -384.46748 -384.46748 38.926908 -8.9983692 -3.0357536 128.81485 -384.46748 0 149500 -384.46756 -384.46756 2.5053012 2.7686186 2.6995797 2.0477051 -384.46756 0 149600 -384.46756 -384.46756 0.3424219 -0.12780569 0.24626236 0.90880903 -384.46756 0 149700 -384.46756 -384.46756 0.33980053 -0.088227404 0.52429022 0.58333877 -384.46756 0 149800 -384.46756 -384.46756 0.16342245 0.14672277 -0.0013129406 0.34485751 -384.46756 0 149900 -384.46756 -384.46756 0.033077189 0.042336895 0.0068564811 0.050038191 -384.46756 0 150000 -384.46756 -384.46756 0.00020293123 -6.9216057e-05 -0.0039706647 0.0046486745 -384.46756 0 150100 -384.46756 -384.46756 9.243086e-06 8.8918804e-06 1.0008879e-05 8.8284983e-06 -384.46756 0 150200 -384.46756 -384.46756 2.7719499e-07 3.0272431e-07 2.5139868e-07 2.7746198e-07 -384.46756 0 150234 -384.46756 -384.46756 -7.630709e-08 -1.2812542e-07 -1.2362388e-07 2.2828024e-08 -384.46756 0 Loop time of 1.11561 on 1 procs for 771 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 = -384.467476287 -384.467563231 -384.467563231 Force two-norm initial, final = 0.104807 1.88893e-10 Force max component initial, final = 0.0996132 9.90855e-11 Final line search alpha, max atom move = 1 9.90855e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9453 | 0.9453 | 0.9453 | 0.0 | 84.73 Neigh | 0.029632 | 0.029632 | 0.029632 | 0.0 | 2.66 Comm | 0.040212 | 0.040212 | 0.040212 | 0.0 | 3.60 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.08 Other | | 0.09947 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 150234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150234 -384.46763 -384.46763 3.3845991 17.447361 -13.366743 6.07318 -384.46763 0 150300 -384.46764 -384.46764 0.17534774 0.040785859 0.15127729 0.33398007 -384.46764 0 150400 -384.46764 -384.46764 -0.040735425 -0.14230703 -0.16062682 0.18072758 -384.46764 0 150500 -384.46764 -384.46764 0.17002416 0.29110207 0.15398854 0.064981875 -384.46764 0 150600 -384.46764 -384.46764 -0.012628417 -0.012696722 -0.011842147 -0.013346382 -384.46764 0 150694 -384.46764 -384.46764 -6.8675122e-05 -0.00010322624 -0.00099715553 0.0008943564 -384.46764 0 Loop time of 0.643927 on 1 procs for 460 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 = -384.467632551 -384.467638968 -384.467638968 Force two-norm initial, final = 0.0198293 1.95483e-06 Force max component initial, final = 0.0134927 7.71155e-07 Final line search alpha, max atom move = 1 7.71155e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57819 | 0.57819 | 0.57819 | 0.0 | 89.79 Neigh | 0.0034859 | 0.0034859 | 0.0034859 | 0.0 | 0.54 Comm | 0.014575 | 0.014575 | 0.014575 | 0.0 | 2.26 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.08 Other | | 0.0471 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 150694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150694 -384.47701 -384.47701 -36.680904 38.072348 -22.74817 -125.36689 -384.47701 0 150700 -384.47708 -384.47708 -16.381468 9.3284275 -47.137378 -11.335454 -384.47708 0 150800 -384.4771 -384.4771 -1.7898869 0.27355062 -0.31257978 -5.3306314 -384.4771 0 150900 -384.4771 -384.4771 -0.28465194 -0.15343762 -0.13202372 -0.56849448 -384.4771 0 151000 -384.4771 -384.4771 -0.17266923 0.046515238 -0.40065934 -0.16386358 -384.4771 0 151100 -384.4771 -384.4771 -0.038064455 -0.057172778 0.0018652593 -0.058885846 -384.4771 0 151200 -384.4771 -384.4771 -0.12117886 -0.073228101 -0.11620017 -0.17410832 -384.4771 0 151300 -384.4771 -384.4771 -0.022657253 -0.025267336 -0.043348652 0.00064422921 -384.4771 0 151400 -384.4771 -384.4771 -0.12553295 -0.066899718 -0.10553543 -0.20416369 -384.4771 0 151500 -384.4771 -384.4771 0.0023485985 0.0017831356 0.0013144594 0.0039482005 -384.4771 0 151523 -384.4771 -384.4771 -0.001728207 -0.0023903928 -0.00075691194 -0.0020373162 -384.4771 0 Loop time of 1.04413 on 1 procs for 829 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.477009493 -384.477099543 -384.477099543 Force two-norm initial, final = 0.10796 2.6613e-06 Force max component initial, final = 0.0969513 1.84843e-06 Final line search alpha, max atom move = 1 1.84843e-06 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89975 | 0.89975 | 0.89975 | 0.0 | 86.17 Neigh | 0.022151 | 0.022151 | 0.022151 | 0.0 | 2.12 Comm | 0.027397 | 0.027397 | 0.027397 | 0.0 | 2.62 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.08 Other | | 0.09382 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 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 : 151523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151523 -384.49487 -384.49487 -82.504669 40.412007 -27.618191 -260.30782 -384.49487 0 151600 -384.49522 -384.49522 -6.6657033 -12.313812 -8.7746917 1.0913941 -384.49522 0 151700 -384.49523 -384.49523 -6.9124848 -10.197549 -8.9833545 -1.5565506 -384.49523 0 151800 -384.49523 -384.49523 -0.37870364 -0.64702138 -0.54179895 0.052709407 -384.49523 0 151900 -384.49523 -384.49523 0.16993805 0.0053848951 0.26175005 0.2426792 -384.49523 0 152000 -384.49523 -384.49523 0.30374891 0.53718431 0.023031378 0.35103105 -384.49523 0 152100 -384.49523 -384.49523 0.18776655 0.11479217 0.38085394 0.067653553 -384.49523 0 152200 -384.49523 -384.49523 0.21458789 -0.053845033 0.35731764 0.34029107 -384.49523 0 152274 -384.49523 -384.49523 0.00012030659 -0.014689839 -0.020672205 0.035722964 -384.49523 0 Loop time of 0.910764 on 1 procs for 751 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.494874246 -384.49523045 -384.49523045 Force two-norm initial, final = 0.214271 5.24245e-05 Force max component initial, final = 0.201299 2.76259e-05 Final line search alpha, max atom move = 1 2.76259e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76856 | 0.76856 | 0.76856 | 0.0 | 84.39 Neigh | 0.038978 | 0.038978 | 0.038978 | 0.0 | 4.28 Comm | 0.026012 | 0.026012 | 0.026012 | 0.0 | 2.86 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.09 Other | | 0.07626 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 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 : 152274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152274 -384.5204 -384.5204 -125.65277 42.289411 -23.075401 -396.17233 -384.5204 0 152300 -384.52118 -384.52118 60.628442 46.875448 55.054144 79.955733 -384.52118 0 152400 -384.52121 -384.52121 11.496485 16.838045 16.922963 0.72844716 -384.52121 0 152500 -384.52123 -384.52123 4.5766988 6.1822275 6.1980318 1.349837 -384.52123 0 152600 -384.52123 -384.52123 -4.6763975 -4.2770006 -4.2666475 -5.4855444 -384.52123 0 152700 -384.52123 -384.52123 0.084718531 0.084291707 0.10379576 0.066068123 -384.52123 0 152800 -384.52123 -384.52123 9.2999796e-05 -0.0010225845 0.0020082594 -0.00070667542 -384.52123 0 152900 -384.52123 -384.52123 -6.8274117e-06 -1.3831272e-05 -4.9341854e-05 4.2690892e-05 -384.52123 0 152939 -384.52123 -384.52123 -2.6518351e-05 -2.2731191e-05 -3.5321882e-05 -2.150198e-05 -384.52123 0 Loop time of 1.03676 on 1 procs for 665 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.520400008 -384.521226292 -384.521226292 Force two-norm initial, final = 0.322092 3.68172e-08 Force max component initial, final = 0.306335 2.73081e-08 Final line search alpha, max atom move = 1 2.73081e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81385 | 0.81385 | 0.81385 | 0.0 | 78.50 Neigh | 0.11494 | 0.11494 | 0.11494 | 0.0 | 11.09 Comm | 0.036204 | 0.036204 | 0.036204 | 0.0 | 3.49 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.07 Other | | 0.07087 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 184 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152939 -384.55328 -384.55328 -165.34905 53.395951 -18.75946 -530.68365 -384.55328 0 153000 -384.55468 -384.55468 14.260773 4.0312665 7.7539363 30.997116 -384.55468 0 153100 -384.55473 -384.55473 4.4462452 -3.0852988 -1.8048449 18.228879 -384.55473 0 153200 -384.55474 -384.55474 1.2401817 -0.77370652 -0.31045226 4.804704 -384.55474 0 153300 -384.55474 -384.55474 -0.16519716 -2.4729548 0.60574297 1.3716204 -384.55474 0 153400 -384.55474 -384.55474 0.047162836 -0.003110875 0.044079842 0.10051954 -384.55474 0 153500 -384.55474 -384.55474 0.046735936 0.16158019 -0.02435402 0.0029816397 -384.55474 0 153600 -384.55474 -384.55474 -0.039713635 -0.039564429 -0.048676609 -0.030899867 -384.55474 0 153617 -384.55474 -384.55474 0.0070763395 0.013489325 0.0018839245 0.0058557689 -384.55474 0 Loop time of 1.55708 on 1 procs for 678 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 = -384.553284023 -384.554737831 -384.554737831 Force two-norm initial, final = 0.429793 1.30665e-05 Force max component initial, final = 0.410272 1.04253e-05 Final line search alpha, max atom move = 1 1.04253e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0747 | 1.0747 | 1.0747 | 0.0 | 69.02 Neigh | 0.26539 | 0.26539 | 0.26539 | 0.0 | 17.04 Comm | 0.053213 | 0.053213 | 0.053213 | 0.0 | 3.42 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.05 Other | | 0.1629 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 242 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153617 -384.5938 -384.5938 -205.57397 62.597215 -21.689755 -657.62936 -384.5938 0 153700 -384.59595 -384.59595 19.932707 25.831622 18.081479 15.88502 -384.59595 0 153800 -384.59599 -384.59599 -4.7516281 -1.2020977 -3.4286229 -9.6241637 -384.59599 0 153900 -384.59599 -384.59599 -0.84282923 -0.84900816 0.13801516 -1.8174947 -384.59599 0 154000 -384.59599 -384.59599 -0.089284757 -0.091295945 -0.088577206 -0.087981121 -384.59599 0 154100 -384.59599 -384.59599 -0.0031548291 0.0011626532 -0.0028361992 -0.0077909412 -384.59599 0 154146 -384.59599 -384.59599 -0.00067771405 0.0037146208 -0.0065294783 0.00078171539 -384.59599 0 Loop time of 1.02079 on 1 procs for 529 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 = -384.593802823 -384.595994724 -384.595994724 Force two-norm initial, final = 0.531841 5.91363e-06 Force max component initial, final = 0.5083 5.04553e-06 Final line search alpha, max atom move = 1 5.04553e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82845 | 0.82845 | 0.82845 | 0.0 | 81.16 Neigh | 0.079473 | 0.079473 | 0.079473 | 0.0 | 7.79 Comm | 0.022055 | 0.022055 | 0.022055 | 0.0 | 2.16 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.06 Other | | 0.09014 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 144 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154146 -384.64245 -384.64245 -241.18159 65.401355 -25.03231 -763.91382 -384.64245 0 154200 -384.64543 -384.64543 -50.125195 -48.337471 -88.336662 -13.701452 -384.64543 0 154300 -384.64553 -384.64553 5.7201606 3.546754 2.6452748 10.968453 -384.64553 0 154400 -384.64554 -384.64554 2.9227981 -0.055631994 -0.13663325 8.9606594 -384.64554 0 154500 -384.64554 -384.64554 -1.0990791 -2.1698617 -2.1793684 1.0519928 -384.64554 0 154600 -384.64554 -384.64554 -0.027656864 -0.094092568 0.11935585 -0.10823387 -384.64554 0 154700 -384.64554 -384.64554 -0.027020819 -0.050685 -0.015618192 -0.014759267 -384.64554 0 154800 -384.64554 -384.64554 -0.025126909 -0.013541734 -0.01950462 -0.042334373 -384.64554 0 154900 -384.64554 -384.64554 -0.032155693 -0.039062486 -0.027812075 -0.029592516 -384.64554 0 155000 -384.64554 -384.64554 0.0076942161 0.0053855398 0.0055182334 0.012178875 -384.64554 0 155100 -384.64554 -384.64554 1.0104695e-05 -0.00023592178 -0.00080859433 0.0010748302 -384.64554 0 155200 -384.64554 -384.64554 4.869244e-05 -5.2574996e-05 -0.00055227071 0.00075092303 -384.64554 0 155300 -384.64554 -384.64554 4.1362357e-06 2.9887793e-06 5.5850837e-06 3.834844e-06 -384.64554 0 155400 -384.64554 -384.64554 -6.9899682e-09 2.2131449e-08 -5.8809318e-08 1.5707965e-08 -384.64554 0 155472 -384.64554 -384.64554 -1.5806784e-08 -1.0570786e-08 -1.1495017e-08 -2.5354549e-08 -384.64554 0 Loop time of 1.96657 on 1 procs for 1326 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 = -384.642446261 -384.645538402 -384.645538402 Force two-norm initial, final = 0.618135 2.37371e-11 Force max component initial, final = 0.590294 1.95946e-11 Final line search alpha, max atom move = 1 1.95946e-11 Iterations, force evaluations = 1326 2652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5877 | 1.5877 | 1.5877 | 0.0 | 80.73 Neigh | 0.15219 | 0.15219 | 0.15219 | 0.0 | 7.74 Comm | 0.084065 | 0.084065 | 0.084065 | 0.0 | 4.27 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.02 Modify | 0.0013402 | 0.0013402 | 0.0013402 | 0.0 | 0.07 Other | | 0.1409 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 159 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155472 -384.69954 -384.69954 -274.77815 53.475681 -31.818656 -845.99146 -384.69954 0 155500 -384.7031 -384.7031 57.571774 75.568116 156.30945 -59.162242 -384.7031 0 155600 -384.7034 -384.7034 -13.30735 -21.618883 -12.118654 -6.1845136 -384.7034 0 155700 -384.70344 -384.70344 3.4529917 0.68565266 0.76781533 8.9055072 -384.70344 0 155800 -384.70344 -384.70344 1.2820431 -0.29923646 -0.6063989 4.7517648 -384.70344 0 155900 -384.70344 -384.70344 -0.051161158 -0.1967122 0.018298809 0.02492992 -384.70344 0 156000 -384.70344 -384.70344 0.02267573 0.077470576 -0.0043281283 -0.0051152563 -384.70344 0 156100 -384.70344 -384.70344 0.010193317 0.031036366 0.0024485134 -0.0029049286 -384.70344 0 156200 -384.70344 -384.70344 0.0015363131 -0.0026350703 0.0056949388 0.0015490708 -384.70344 0 156300 -384.70344 -384.70344 3.0626762e-05 0.00011949147 4.6557864e-05 -7.416905e-05 -384.70344 0 156400 -384.70344 -384.70344 1.8567926e-05 4.4787602e-05 -0.00011843039 0.00012934657 -384.70344 0 156500 -384.70344 -384.70344 4.3619557e-06 -4.4371858e-06 1.8056833e-05 -5.3377981e-07 -384.70344 0 156600 -384.70344 -384.70344 2.8208512e-08 1.1166429e-08 5.2100634e-08 2.1358472e-08 -384.70344 0 156604 -384.70344 -384.70344 1.0658366e-08 1.7703066e-08 1.7290229e-08 -3.0181988e-09 -384.70344 0 Loop time of 1.70835 on 1 procs for 1132 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 = -384.69953812 -384.703443388 -384.703443388 Force two-norm initial, final = 0.685104 2.72288e-11 Force max component initial, final = 0.653505 1.3668e-11 Final line search alpha, max atom move = 1 1.3668e-11 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.43 | 1.43 | 1.43 | 0.0 | 83.71 Neigh | 0.081638 | 0.081638 | 0.081638 | 0.0 | 4.78 Comm | 0.049813 | 0.049813 | 0.049813 | 0.0 | 2.92 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.0012033 | 0.0012033 | 0.0012033 | 0.0 | 0.07 Other | | 0.1454 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 172 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156604 -384.76424 -384.76424 -297.31697 36.658431 -32.453999 -896.15535 -384.76424 0 156700 -384.76874 -384.76874 -7.5337944 -15.323631 6.3802946 -13.658047 -384.76874 0 156800 -384.76875 -384.76875 -1.1258524 -0.9269464 -1.4724628 -0.978148 -384.76875 0 156900 -384.76875 -384.76875 0.74426065 -0.5489594 1.5195 1.2622414 -384.76875 0 157000 -384.76875 -384.76875 -0.41305871 -0.15777548 -0.43618344 -0.64521722 -384.76875 0 157100 -384.76875 -384.76875 -0.31761137 -0.42507129 -0.35748922 -0.17027359 -384.76875 0 157200 -384.76875 -384.76875 -0.11492346 -0.18457512 -0.10488373 -0.055311542 -384.76875 0 157300 -384.76875 -384.76875 -0.23101869 -0.21919211 -0.42293235 -0.050931622 -384.76875 0 157400 -384.76875 -384.76875 -0.04354811 -0.030436197 -0.0051165706 -0.095091562 -384.76875 0 157500 -384.76875 -384.76875 0.0028416271 0.0094913192 0.0085257589 -0.0094921969 -384.76875 0 157600 -384.76875 -384.76875 0.00091096918 0.00063334464 0.0052772498 -0.0031776869 -384.76875 0 157700 -384.76875 -384.76875 -0.0017384863 -0.0014215776 -0.0016498283 -0.0021440531 -384.76875 0 157800 -384.76875 -384.76875 -1.8022229e-06 -5.205564e-06 2.4599259e-06 -2.6610305e-06 -384.76875 0 157900 -384.76875 -384.76875 -8.3822755e-07 -9.9274744e-07 -4.0190312e-07 -1.1200321e-06 -384.76875 0 157930 -384.76875 -384.76875 1.2191635e-07 1.1322389e-07 1.5671913e-07 9.5806031e-08 -384.76875 0 Loop time of 2.07318 on 1 procs for 1326 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 = -384.764241245 -384.76875468 -384.76875468 Force two-norm initial, final = 0.726932 1.66896e-10 Force max component initial, final = 0.692011 1.20977e-10 Final line search alpha, max atom move = 1 1.20977e-10 Iterations, force evaluations = 1326 2652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7901 | 1.7901 | 1.7901 | 0.0 | 86.35 Neigh | 0.055005 | 0.055005 | 0.055005 | 0.0 | 2.65 Comm | 0.055137 | 0.055137 | 0.055137 | 0.0 | 2.66 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.01 Modify | 0.0014317 | 0.0014317 | 0.0014317 | 0.0 | 0.07 Other | | 0.1713 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 104 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157930 -384.83434 -384.83434 -293.15052 31.03678 -13.309147 -897.17919 -384.83434 0 158000 -384.83903 -384.83903 -93.785765 -127.79871 -105.18762 -48.370966 -384.83903 0 158100 -384.83916 -384.83916 -7.0574111 -11.488869 -8.4665916 -1.2167727 -384.83916 0 158200 -384.83917 -384.83917 0.15840098 0.049131025 0.4097333 0.016338603 -384.83917 0 158300 -384.83917 -384.83917 -0.53745652 -0.41466728 -0.89520889 -0.3024934 -384.83917 0 158400 -384.83917 -384.83917 -0.14904919 -0.21224616 0.039258283 -0.27415968 -384.83917 0 158500 -384.83917 -384.83917 -0.10810447 0.018864775 -0.22883534 -0.11434284 -384.83917 0 158600 -384.83917 -384.83917 -0.096453593 -0.016510316 -0.11221072 -0.16063974 -384.83917 0 158700 -384.83917 -384.83917 -0.057101382 -0.086613599 0.059708248 -0.14439879 -384.83917 0 158800 -384.83917 -384.83917 0.00053555959 -0.00054927004 0.0010265401 0.0011294087 -384.83917 0 158900 -384.83917 -384.83917 5.5212116e-05 2.2514484e-05 0.00012006514 2.3056726e-05 -384.83917 0 159000 -384.83917 -384.83917 -6.8056631e-09 -6.6245476e-08 -1.2366639e-08 5.8195126e-08 -384.83917 0 159043 -384.83917 -384.83917 -2.5589177e-09 2.1820544e-08 3.4774858e-08 -6.4272155e-08 -384.83917 0 Loop time of 1.61978 on 1 procs for 1113 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 = -384.83434421 -384.839166333 -384.839166333 Force two-norm initial, final = 0.729819 6.55712e-11 Force max component initial, final = 0.692555 4.96232e-11 Final line search alpha, max atom move = 1 4.96232e-11 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4048 | 1.4048 | 1.4048 | 0.0 | 86.73 Neigh | 0.054535 | 0.054535 | 0.054535 | 0.0 | 3.37 Comm | 0.038052 | 0.038052 | 0.038052 | 0.0 | 2.35 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.0011485 | 0.0011485 | 0.0011485 | 0.0 | 0.07 Other | | 0.121 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159043 -384.90632 -384.90632 -275.90634 18.864167 16.821338 -863.40452 -384.90632 0 159100 -384.91086 -384.91086 -1.6674397 -43.47158 31.663551 6.80571 -384.91086 0 159200 -384.91103 -384.91103 16.227489 9.605076 12.237961 26.839431 -384.91103 0 159300 -384.91104 -384.91104 1.1982648 2.1551894 0.19506644 1.2445385 -384.91104 0 159400 -384.91104 -384.91104 0.21354826 0.6286372 0.076453924 -0.06444634 -384.91104 0 159500 -384.91104 -384.91104 0.28748531 0.25359736 -0.092591642 0.70145021 -384.91104 0 159600 -384.91104 -384.91104 0.39782623 -0.14203432 0.81119709 0.52431591 -384.91104 0 159700 -384.91104 -384.91104 0.14412538 0.28963271 0.19662946 -0.053886023 -384.91104 0 159800 -384.91104 -384.91104 -0.18035911 -0.37290907 0.010287562 -0.17845582 -384.91104 0 159900 -384.91104 -384.91104 -0.13454316 -0.02314293 -0.20083822 -0.17964834 -384.91104 0 160000 -384.91104 -384.91104 -0.068777559 -0.025490087 -0.091938536 -0.088904056 -384.91104 0 160100 -384.91104 -384.91104 -0.003924127 -0.0042453956 -0.0033145721 -0.0042124131 -384.91104 0 160200 -384.91104 -384.91104 0.00025730962 -9.8479183e-05 -6.1996229e-05 0.00093240427 -384.91104 0 160300 -384.91104 -384.91104 0.00010452962 0.0005655865 -0.00017787505 -7.4122603e-05 -384.91104 0 160400 -384.91104 -384.91104 7.3077454e-07 -2.0879842e-06 4.7772315e-06 -4.9692376e-07 -384.91104 0 160500 -384.91104 -384.91104 -4.1650773e-08 -1.4598184e-07 5.1567724e-07 -4.9464772e-07 -384.91104 0 160544 -384.91104 -384.91104 -5.089132e-09 -5.73151e-09 -1.0508367e-09 -8.4850493e-09 -384.91104 0 Loop time of 2.13976 on 1 procs for 1501 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 = -384.906324572 -384.911036872 -384.911036872 Force two-norm initial, final = 0.704595 8.84819e-12 Force max component initial, final = 0.666257 6.54912e-12 Final line search alpha, max atom move = 1 6.54912e-12 Iterations, force evaluations = 1501 3002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6975 | 1.6975 | 1.6975 | 0.0 | 79.33 Neigh | 0.1464 | 0.1464 | 0.1464 | 0.0 | 6.84 Comm | 0.064759 | 0.064759 | 0.064759 | 0.0 | 3.03 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.01 Modify | 0.0021045 | 0.0021045 | 0.0021045 | 0.0 | 0.10 Other | | 0.2286 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160544 -384.97568 -384.97568 -244.06387 -4.0717673 57.300246 -785.42009 -384.97568 0 160600 -384.9797 -384.9797 89.966851 91.903991 71.171116 106.82544 -384.9797 0 160700 -384.9798 -384.9798 5.3030158 -3.3362638 4.7527704 14.492541 -384.9798 0 160800 -384.97981 -384.97981 -1.5094445 -1.2423728 -0.09959235 -3.1863682 -384.97981 0 160900 -384.97981 -384.97981 0.069508442 0.55414841 0.067538166 -0.41316125 -384.97981 0 161000 -384.97981 -384.97981 -0.011333071 -0.01400645 -0.007545329 -0.012447436 -384.97981 0 161100 -384.97981 -384.97981 -0.00035385161 0.00021379265 -0.00038378636 -0.00089156114 -384.97981 0 161200 -384.97981 -384.97981 1.631173e-06 9.3939836e-06 -5.2072918e-06 7.0682728e-07 -384.97981 0 161300 -384.97981 -384.97981 -5.0248255e-08 -2.7768577e-07 1.5256929e-07 -2.5628286e-08 -384.97981 0 161373 -384.97981 -384.97981 -1.0964848e-08 -1.4969107e-08 -1.0938627e-08 -6.9868089e-09 -384.97981 0 Loop time of 1.16261 on 1 procs for 829 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 = -384.975683626 -384.979807865 -384.979807865 Force two-norm initial, final = 0.644481 1.65039e-11 Force max component initial, final = 0.605894 1.15425e-11 Final line search alpha, max atom move = 1 1.15425e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84205 | 0.84205 | 0.84205 | 0.0 | 72.43 Neigh | 0.21366 | 0.21366 | 0.21366 | 0.0 | 18.38 Comm | 0.030214 | 0.030214 | 0.030214 | 0.0 | 2.60 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.07 Other | | 0.07571 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 176 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161373 -385.03742 -385.03742 -202.65942 -41.62121 101.26722 -667.62428 -385.03742 0 161400 -385.04036 -385.04036 -73.576848 -140.96163 -141.5966 61.827689 -385.04036 0 161500 -385.04059 -385.04059 -1.9497428 -0.82371288 -0.067216924 -4.9582986 -385.04059 0 161600 -385.0406 -385.0406 2.2541894 2.8730745 0.97615981 2.913334 -385.0406 0 161700 -385.0406 -385.0406 0.013969789 0.0059087157 0.027909194 0.0080914574 -385.0406 0 161800 -385.0406 -385.0406 0.015469249 0.025650309 0.0049408546 0.015816584 -385.0406 0 161900 -385.0406 -385.0406 0.0022670114 0.0062583264 -0.00068387562 0.0012265834 -385.0406 0 162000 -385.0406 -385.0406 0.0023290677 0.00026707001 0.0022165317 0.0045036014 -385.0406 0 162100 -385.0406 -385.0406 -1.1531103e-05 0.00035872523 0.00023990202 -0.00063322056 -385.0406 0 162170 -385.0406 -385.0406 -2.4719134e-07 -1.8157744e-07 -1.6695551e-07 -3.9304106e-07 -385.0406 0 Loop time of 1.13357 on 1 procs for 797 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 = -385.037422419 -385.040597611 -385.040597611 Force two-norm initial, final = 0.554773 4.5025e-10 Force max component initial, final = 0.51489 3.03202e-10 Final line search alpha, max atom move = 1 3.03202e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92481 | 0.92481 | 0.92481 | 0.0 | 81.58 Neigh | 0.092536 | 0.092536 | 0.092536 | 0.0 | 8.16 Comm | 0.035849 | 0.035849 | 0.035849 | 0.0 | 3.16 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.07 Other | | 0.07943 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162170 -385.08689 -385.08689 -154.73063 -91.416511 145.21381 -517.98918 -385.08689 0 162200 -385.0888 -385.0888 12.442528 20.164961 12.699805 4.4628192 -385.0888 0 162300 -385.08891 -385.08891 -3.1507965 -3.7750206 -3.4014979 -2.2758711 -385.08891 0 162400 -385.08891 -385.08891 -0.23777143 -0.14662031 -0.1519628 -0.41473118 -385.08891 0 162500 -385.08891 -385.08891 -0.11005343 -0.25084269 -0.61191177 0.53259418 -385.08891 0 162600 -385.08891 -385.08891 -0.044525476 -0.06469717 -0.05861137 -0.010267889 -385.08891 0 162700 -385.08891 -385.08891 -0.020194854 -0.018799399 -0.029094817 -0.012690346 -385.08891 0 162800 -385.08891 -385.08891 -0.0082009374 -0.0055024037 -0.015413813 -0.0036865956 -385.08891 0 162900 -385.08891 -385.08891 -4.9156363e-07 2.7659389e-06 -6.1706554e-06 1.9300256e-06 -385.08891 0 162927 -385.08891 -385.08891 -7.1350999e-05 -7.3900352e-05 -5.9936778e-05 -8.0215865e-05 -385.08891 0 Loop time of 0.969024 on 1 procs for 757 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 = -385.08688813 -385.08891477 -385.08891477 Force two-norm initial, final = 0.446861 9.72405e-08 Force max component initial, final = 0.399406 6.18653e-08 Final line search alpha, max atom move = 1 6.18653e-08 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80432 | 0.80432 | 0.80432 | 0.0 | 83.00 Neigh | 0.031626 | 0.031626 | 0.031626 | 0.0 | 3.26 Comm | 0.023016 | 0.023016 | 0.023016 | 0.0 | 2.38 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.08 Other | | 0.1092 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22482 ave 22482 max 22482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22482 Ave neighs/atom = 193.81 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162927 -385.12057 -385.12057 -100.3985 -145.07991 184.05095 -340.16656 -385.12057 0 163000 -385.12146 -385.12146 0.66597527 -14.955397 22.081782 -5.1284586 -385.12146 0 163100 -385.12149 -385.12149 0.78360164 1.3641781 -1.2443477 2.2309745 -385.12149 0 163200 -385.12149 -385.12149 0.434828 -0.059296266 0.71302806 0.65075221 -385.12149 0 163300 -385.12149 -385.12149 -1.150792 -1.1744678 -1.5807859 -0.69712209 -385.12149 0 163400 -385.12149 -385.12149 0.052445486 -0.014308242 0.10213722 0.069507482 -385.12149 0 163500 -385.12149 -385.12149 0.090108999 0.066733272 0.18858492 0.015008806 -385.12149 0 163600 -385.12149 -385.12149 0.020585773 0.06195044 -0.00012782968 -6.5291315e-05 -385.12149 0 163700 -385.12149 -385.12149 0.010167068 0.0095451327 0.0055580689 0.015398004 -385.12149 0 163800 -385.12149 -385.12149 -0.00012881364 -0.0015910474 -0.00074005122 0.0019446577 -385.12149 0 163900 -385.12149 -385.12149 -1.0407739e-05 -8.0744461e-05 2.3002766e-06 4.7220969e-05 -385.12149 0 163944 -385.12149 -385.12149 -3.1763355e-05 -2.1020395e-05 -5.6305791e-05 -1.7963879e-05 -385.12149 0 Loop time of 1.14955 on 1 procs for 1017 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 = -385.120567903 -385.121490087 -385.121490087 Force two-norm initial, final = 0.334618 6.85285e-08 Force max component initial, final = 0.26225 4.33939e-08 Final line search alpha, max atom move = 1 4.33939e-08 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98527 | 0.98527 | 0.98527 | 0.0 | 85.71 Neigh | 0.038904 | 0.038904 | 0.038904 | 0.0 | 3.38 Comm | 0.031543 | 0.031543 | 0.031543 | 0.0 | 2.74 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.09 Other | | 0.0926 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163944 -385.13695 -385.13695 -39.770516 -190.54049 216.29042 -145.06148 -385.13695 0 164000 -385.13718 -385.13718 6.1955177 -2.0818381 7.5361634 13.132228 -385.13718 0 164100 -385.13719 -385.13719 0.45053881 0.68678232 0.8402724 -0.17543828 -385.13719 0 164200 -385.13719 -385.13719 -0.027640731 -0.002199013 -0.0012716034 -0.079451575 -385.13719 0 164300 -385.13719 -385.13719 -0.012843293 0.00018379736 -0.027577098 -0.01113658 -385.13719 0 164400 -385.13719 -385.13719 -0.00061584188 -0.0041613657 0.0044265911 -0.002112751 -385.13719 0 164500 -385.13719 -385.13719 -0.00011458291 0.00050885483 -0.00067539469 -0.00017720887 -385.13719 0 164600 -385.13719 -385.13719 -1.0031583e-05 -3.8439969e-05 -2.7207696e-06 1.1065988e-05 -385.13719 0 164700 -385.13719 -385.13719 1.9417264e-07 1.074011e-07 2.6909252e-07 2.060243e-07 -385.13719 0 164774 -385.13719 -385.13719 -7.2054272e-09 -2.6165187e-08 -8.4369555e-09 1.2985861e-08 -385.13719 0 Loop time of 1.1056 on 1 procs for 830 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 = -385.136945844 -385.137189783 -385.137189783 Force two-norm initial, final = 0.253589 2.37979e-11 Force max component initial, final = 0.166732 2.01735e-11 Final line search alpha, max atom move = 1 2.01735e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97689 | 0.97689 | 0.97689 | 0.0 | 88.36 Neigh | 0.011147 | 0.011147 | 0.011147 | 0.0 | 1.01 Comm | 0.024316 | 0.024316 | 0.024316 | 0.0 | 2.20 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.08 Other | | 0.09226 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 164774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164774 -385.13718 -385.13718 8.9386636 -229.58083 234.41142 21.985401 -385.13718 0 164800 -385.13725 -385.13725 -2.2260237 -2.2358453 -7.4640411 3.0218154 -385.13725 0 164900 -385.13725 -385.13725 -0.79623205 -1.4066589 -0.38515193 -0.59688535 -385.13725 0 165000 -385.13725 -385.13725 -0.075167523 0.063388821 -0.18736115 -0.10153024 -385.13725 0 165100 -385.13725 -385.13725 -0.078720502 -0.090438905 -0.24465126 0.098928659 -385.13725 0 165200 -385.13725 -385.13725 0.0093031401 0.084327239 -0.001926777 -0.054491042 -385.13725 0 165300 -385.13725 -385.13725 0.033161155 0.050702099 0.017829285 0.03095208 -385.13725 0 165400 -385.13725 -385.13725 0.001145913 -0.0029622786 0.0071967095 -0.00079669204 -385.13725 0 165500 -385.13725 -385.13725 4.3301834e-06 0.00088839632 -0.0010962318 0.00022082598 -385.13725 0 165600 -385.13725 -385.13725 1.7282973e-06 5.5858416e-06 1.3644058e-06 -1.7653555e-06 -385.13725 0 165638 -385.13725 -385.13725 -3.8034638e-08 6.1914219e-08 -8.7338084e-08 -8.8680049e-08 -385.13725 0 Loop time of 1.25553 on 1 procs for 864 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 = -385.137179891 -385.137248218 -385.137248218 Force two-norm initial, final = 0.253825 1.09812e-10 Force max component initial, final = 0.180693 6.8358e-11 Final line search alpha, max atom move = 1 6.8358e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0787 | 1.0787 | 1.0787 | 0.0 | 85.91 Neigh | 0.0047317 | 0.0047317 | 0.0047317 | 0.0 | 0.38 Comm | 0.025148 | 0.025148 | 0.025148 | 0.0 | 2.00 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.07 Other | | 0.1459 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 165638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165638 -385.12101 -385.12101 45.481329 4.4414788 -31.334908 163.33742 -385.12101 0 165700 -385.12122 -385.12122 -11.824636 -21.809038 0.1653174 -13.830189 -385.12122 0 165800 -385.12122 -385.12122 -0.285918 -0.24232031 -0.33819426 -0.27723944 -385.12122 0 165900 -385.12122 -385.12122 0.066466795 0.12584681 0.064893522 0.0086600497 -385.12122 0 166000 -385.12122 -385.12122 0.56715579 0.90559895 0.18404387 0.61182455 -385.12122 0 166100 -385.12122 -385.12122 0.011580572 0.0070362146 0.027195072 0.00051042987 -385.12122 0 166200 -385.12122 -385.12122 0.023745177 0.04282122 0.011198061 0.017216251 -385.12122 0 166300 -385.12122 -385.12122 0.014003567 0.004746999 0.021481907 0.015781795 -385.12122 0 166400 -385.12122 -385.12122 5.9392714e-05 0.00080203327 -0.00076867566 0.00014482053 -385.12122 0 166500 -385.12122 -385.12122 0.000218105 0.00016972686 0.00021939757 0.00026519058 -385.12122 0 166510 -385.12122 -385.12122 7.5290251e-06 3.0977214e-06 -2.309693e-06 2.1799047e-05 -385.12122 0 Loop time of 2.04075 on 1 procs for 872 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 = -385.121007188 -385.121221547 -385.121221547 Force two-norm initial, final = 0.137969 2.2582e-08 Force max component initial, final = 0.125908 1.68025e-08 Final line search alpha, max atom move = 1 1.68025e-08 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7628 | 1.7628 | 1.7628 | 0.0 | 86.38 Neigh | 0.021238 | 0.021238 | 0.021238 | 0.0 | 1.04 Comm | 0.087211 | 0.087211 | 0.087211 | 0.0 | 4.27 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.05 Other | | 0.1683 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 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 : 166510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166510 -385.10543 -385.10543 59.475286 -248.20009 229.49415 197.1318 -385.10543 0 166600 -385.10573 -385.10573 -1.5885231 2.2814334 -2.1801235 -4.8668791 -385.10573 0 166700 -385.10573 -385.10573 0.32240806 -0.46947127 2.2814146 -0.84471912 -385.10573 0 166800 -385.10573 -385.10573 -0.0042435068 0.20689429 -0.33482477 0.11519996 -385.10573 0 166900 -385.10573 -385.10573 -0.0084815499 0.067609707 0.0060032527 -0.099057609 -385.10573 0 167000 -385.10573 -385.10573 0.013763346 0.023984638 -0.010505982 0.027811383 -385.10573 0 167100 -385.10573 -385.10573 -0.0028135615 -0.0018387753 -0.0036443368 -0.0029575724 -385.10573 0 167200 -385.10573 -385.10573 0.0004221168 0.0036913461 0.00083082199 -0.0032558177 -385.10573 0 167300 -385.10573 -385.10573 3.3521024e-07 4.7651571e-06 -5.17546e-06 1.4159336e-06 -385.10573 0 167400 -385.10573 -385.10573 -3.2875178e-09 -2.025943e-08 5.0674426e-09 5.3294342e-09 -385.10573 0 Loop time of 1.23807 on 1 procs for 890 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.105430001 -385.105732678 -385.105732678 Force two-norm initial, final = 0.306645 1.70573e-11 Force max component initial, final = 0.191333 1.56238e-11 Final line search alpha, max atom move = 1 1.56238e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0593 | 1.0593 | 1.0593 | 0.0 | 85.56 Neigh | 0.044931 | 0.044931 | 0.044931 | 0.0 | 3.63 Comm | 0.042272 | 0.042272 | 0.042272 | 0.0 | 3.41 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.07 Other | | 0.09057 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22498 ave 22498 max 22498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22498 Ave neighs/atom = 193.948 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 : 167400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167400 -385.08165 -385.08165 73.437614 -254.25667 219.00045 255.56906 -385.08165 0 167500 -385.08217 -385.08217 -0.21416316 -3.7122603 2.6240258 0.44574504 -385.08217 0 167600 -385.08217 -385.08217 0.0058604119 -0.045379318 0.30944947 -0.24648892 -385.08217 0 167700 -385.08217 -385.08217 0.072950334 -0.19438276 0.31616001 0.09707375 -385.08217 0 167800 -385.08217 -385.08217 0.016946791 -0.0045026256 0.015489097 0.039853901 -385.08217 0 167900 -385.08217 -385.08217 0.00027863048 0.00074181542 -0.00098936442 0.0010834405 -385.08217 0 168000 -385.08217 -385.08217 0.0019112288 0.001364075 0.0021716091 0.0021980025 -385.08217 0 168088 -385.08217 -385.08217 5.9575092e-05 0.00017090465 9.7710363e-05 -8.9889739e-05 -385.08217 0 Loop time of 0.696403 on 1 procs for 688 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 = -385.081649388 -385.082170731 -385.082170731 Force two-norm initial, final = 0.334111 1.95454e-07 Force max component initial, final = 0.197026 1.31808e-07 Final line search alpha, max atom move = 1 1.31808e-07 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59677 | 0.59677 | 0.59677 | 0.0 | 85.69 Neigh | 0.018601 | 0.018601 | 0.018601 | 0.0 | 2.67 Comm | 0.020494 | 0.020494 | 0.020494 | 0.0 | 2.94 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.09 Other | | 0.0598 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22490 ave 22490 max 22490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22490 Ave neighs/atom = 193.879 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 : 168088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168088 -385.05371 -385.05371 85.94986 -225.39634 199.48786 283.75806 -385.05371 0 168100 -385.05426 -385.05426 -10.725463 -15.56579 -10.809211 -5.8013886 -385.05426 0 168200 -385.05435 -385.05435 -0.24250262 -0.33481463 -0.32643804 -0.066255177 -385.05435 0 168300 -385.05435 -385.05435 0.27199261 0.17750924 0.11077598 0.52769261 -385.05435 0 168400 -385.05435 -385.05435 0.01921208 -0.26523428 0.20252053 0.12034999 -385.05435 0 168425 -385.05435 -385.05435 -0.0022892151 5.164742e-05 -0.018402838 0.011483546 -385.05435 0 Loop time of 0.607982 on 1 procs for 337 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 = -385.053708679 -385.054345572 -385.054345572 Force two-norm initial, final = 0.330767 4.0017e-05 Force max component initial, final = 0.218773 1.41869e-05 Final line search alpha, max atom move = 1 1.41869e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52478 | 0.52478 | 0.52478 | 0.0 | 86.32 Neigh | 0.012037 | 0.012037 | 0.012037 | 0.0 | 1.98 Comm | 0.010915 | 0.010915 | 0.010915 | 0.0 | 1.80 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.06 Other | | 0.05978 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 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 : 168425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168425 -385.02491 -385.02491 104.34322 -153.03874 172.70216 293.36625 -385.02491 0 168500 -385.02554 -385.02554 1.4888596 3.0256264 0.10974213 1.3312103 -385.02554 0 168600 -385.02555 -385.02555 0.47600192 1.2741172 -0.23857193 0.39246048 -385.02555 0 168700 -385.02555 -385.02555 0.028212872 0.19914593 -0.068479838 -0.046027472 -385.02555 0 168800 -385.02555 -385.02555 0.01362755 0.018942229 -0.0066724104 0.028612832 -385.02555 0 168900 -385.02555 -385.02555 -0.00092092393 0.0029793459 0.0050963478 -0.010838466 -385.02555 0 169000 -385.02555 -385.02555 -0.0042304014 -0.015052703 -0.00054849192 0.002909991 -385.02555 0 169077 -385.02555 -385.02555 0.0035118132 0.0045022467 0.0020471722 0.0039860206 -385.02555 0 Loop time of 1.16854 on 1 procs for 652 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 = -385.024905851 -385.025550697 -385.025550697 Force two-norm initial, final = 0.301095 4.95199e-06 Force max component initial, final = 0.226201 3.47254e-06 Final line search alpha, max atom move = 1 3.47254e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99812 | 0.99812 | 0.99812 | 0.0 | 85.42 Neigh | 0.065061 | 0.065061 | 0.065061 | 0.0 | 5.57 Comm | 0.021607 | 0.021607 | 0.021607 | 0.0 | 1.85 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.06 Other | | 0.08291 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169077 -384.99793 -384.99793 127.46185 -58.151812 143.82419 296.71317 -384.99793 0 169100 -384.99845 -384.99845 -10.458397 -57.874292 33.955704 -7.4566037 -384.99845 0 169200 -384.9985 -384.9985 3.898421 6.7420883 2.330053 2.6231216 -384.9985 0 169300 -384.9985 -384.9985 -0.25569679 0.19860041 -0.60674285 -0.35894793 -384.9985 0 169400 -384.9985 -384.9985 0.40725885 0.54703235 0.41933919 0.25540501 -384.9985 0 169500 -384.9985 -384.9985 0.010407923 -0.0069777962 0.002607308 0.035594258 -384.9985 0 169600 -384.9985 -384.9985 -0.0036036879 -0.035836849 -0.0049194939 0.029945279 -384.9985 0 169700 -384.9985 -384.9985 -0.0001755262 -0.0003035396 0.00092281573 -0.0011458547 -384.9985 0 169800 -384.9985 -384.9985 -1.3970143e-05 -0.0005805125 -0.00034042259 0.00087902466 -384.9985 0 169900 -384.9985 -384.9985 -3.1020166e-09 -4.2746117e-10 1.9898629e-09 -1.0868452e-08 -384.9985 0 169955 -384.9985 -384.9985 -5.3273922e-10 1.7577697e-09 -2.1279196e-09 -1.2280677e-09 -384.9985 0 Loop time of 1.44005 on 1 procs for 878 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 = -384.997931208 -384.99849554 -384.99849554 Force two-norm initial, final = 0.271171 2.86097e-12 Force max component initial, final = 0.228807 1.64103e-12 Final line search alpha, max atom move = 1 1.64103e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.208 | 1.208 | 1.208 | 0.0 | 83.89 Neigh | 0.013815 | 0.013815 | 0.013815 | 0.0 | 0.96 Comm | 0.04502 | 0.04502 | 0.04502 | 0.0 | 3.13 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.07 Other | | 0.172 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 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 : 169955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169955 -384.97514 -384.97514 131.13029 17.595038 108.70302 267.0928 -384.97514 0 170000 -384.97553 -384.97553 4.6740761 4.2535602 5.3247426 4.4439256 -384.97553 0 170100 -384.97554 -384.97554 -0.69778777 -0.22781568 -1.6401672 -0.22538041 -384.97554 0 170200 -384.97554 -384.97554 -0.62705643 -0.89102919 -0.21184626 -0.77829386 -384.97554 0 170300 -384.97554 -384.97554 -0.087354131 -0.56489143 0.096592686 0.20623635 -384.97554 0 170400 -384.97554 -384.97554 -0.040224478 0.026581356 -0.014815806 -0.13243898 -384.97554 0 170500 -384.97554 -384.97554 -0.0044218968 -0.028712176 0.0069773869 0.0084690981 -384.97554 0 170600 -384.97554 -384.97554 -7.5272034e-05 -9.7587446e-06 0.00027705003 -0.00049310739 -384.97554 0 170700 -384.97554 -384.97554 1.7963119e-06 0.00019149783 -0.00025253778 6.6428884e-05 -384.97554 0 170800 -384.97554 -384.97554 8.2165048e-08 4.4791628e-07 -3.3005607e-07 1.2863493e-07 -384.97554 0 170836 -384.97554 -384.97554 -9.7516017e-09 -1.5717904e-08 -1.752857e-08 3.9916698e-09 -384.97554 0 Loop time of 1.08077 on 1 procs for 881 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 = -384.975143753 -384.975542724 -384.975542724 Force two-norm initial, final = 0.232658 2.87021e-11 Force max component initial, final = 0.205991 1.35203e-11 Final line search alpha, max atom move = 1 1.35203e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91405 | 0.91405 | 0.91405 | 0.0 | 84.57 Neigh | 0.032399 | 0.032399 | 0.032399 | 0.0 | 3.00 Comm | 0.028162 | 0.028162 | 0.028162 | 0.0 | 2.61 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.09 Other | | 0.105 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 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 : 170836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170836 -384.95866 -384.95866 110.19954 49.464255 69.08118 212.05318 -384.95866 0 170900 -384.95887 -384.95887 -1.7622985 -3.6600523 -1.3214149 -0.3054282 -384.95887 0 171000 -384.95888 -384.95888 0.43873311 0.3752437 1.049832 -0.10887637 -384.95888 0 171100 -384.95888 -384.95888 0.20243564 -0.086369203 0.32190689 0.37176923 -384.95888 0 171200 -384.95888 -384.95888 0.002211545 0.0025139222 -0.004423377 0.0085440898 -384.95888 0 171300 -384.95888 -384.95888 0.0075790799 0.014716857 0.0031082712 0.0049121116 -384.95888 0 171317 -384.95888 -384.95888 -0.00025453693 -0.00084864189 -0.00012088062 0.00020591171 -384.95888 0 Loop time of 1.07046 on 1 procs for 481 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 = -384.95866112 -384.9588783 -384.9588783 Force two-norm initial, final = 0.182107 1.50508e-06 Force max component initial, final = 0.163563 6.54643e-07 Final line search alpha, max atom move = 1 6.54643e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92351 | 0.92351 | 0.92351 | 0.0 | 86.27 Neigh | 0.019339 | 0.019339 | 0.019339 | 0.0 | 1.81 Comm | 0.015648 | 0.015648 | 0.015648 | 0.0 | 1.46 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.05 Other | | 0.1113 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 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 : 171317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171317 -384.95012 -384.95012 64.458365 41.359887 24.708271 127.30694 -384.95012 0 171400 -384.95017 -384.95017 0.20875561 0.50531382 0.34674162 -0.22578862 -384.95017 0 171500 -384.95017 -384.95017 -0.36630844 -0.47554589 -0.5757052 -0.047674222 -384.95017 0 171600 -384.95017 -384.95017 -0.039113236 -0.28305635 0.077316449 0.088400197 -384.95017 0 171700 -384.95017 -384.95017 0.15535985 0.018566468 0.31658176 0.13093131 -384.95017 0 171800 -384.95018 -384.95018 0.23454555 0.34802909 0.16032546 0.19528211 -384.95018 0 171900 -384.95018 -384.95018 0.052959724 0.014687247 0.031378109 0.11281382 -384.95018 0 172000 -384.95018 -384.95018 -0.017714077 -0.020260128 -0.079145248 0.046263143 -384.95018 0 172100 -384.95018 -384.95018 -0.022434482 -0.018642619 -0.021951619 -0.026709208 -384.95018 0 172200 -384.95018 -384.95018 -0.0021896263 -0.0014843111 -0.0036304148 -0.0014541529 -384.95018 0 172300 -384.95018 -384.95018 -4.6449066e-05 -9.0094782e-05 -8.3222829e-05 3.3970413e-05 -384.95018 0 172400 -384.95018 -384.95018 -5.7406858e-09 -1.4981358e-08 5.7710082e-08 -5.9950781e-08 -384.95018 0 172500 -384.95018 -384.95018 -3.4340398e-10 -1.7251197e-09 -9.6902712e-10 1.6639349e-09 -384.95018 0 172503 -384.95018 -384.95018 1.0025396e-09 8.0844541e-09 -1.189607e-08 6.8192348e-09 -384.95018 0 Loop time of 2.26376 on 1 procs for 1186 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 = -384.950116132 -384.950175019 -384.950175019 Force two-norm initial, final = 0.107092 1.24047e-11 Force max component initial, final = 0.098207 9.17776e-12 Final line search alpha, max atom move = 1 9.17776e-12 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9733 | 1.9733 | 1.9733 | 0.0 | 87.17 Neigh | 0.030728 | 0.030728 | 0.030728 | 0.0 | 1.36 Comm | 0.040082 | 0.040082 | 0.040082 | 0.0 | 1.77 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.0013814 | 0.0013814 | 0.0013814 | 0.0 | 0.06 Other | | 0.218 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172503 -384.95001 -384.95001 2.0101265 11.244359 -22.650246 17.436265 -384.95001 0 172600 -384.95002 -384.95002 0.51376253 0.61583448 1.069873 -0.14441993 -384.95002 0 172700 -384.95002 -384.95002 0.42910469 1.2996489 0.43941196 -0.45174675 -384.95002 0 172800 -384.95002 -384.95002 0.051740616 -0.094369001 0.042577308 0.20701354 -384.95002 0 172900 -384.95002 -384.95002 -0.0031849577 -0.0041590803 -0.0042711389 -0.0011246538 -384.95002 0 173000 -384.95002 -384.95002 -1.4747724e-05 -2.41902e-05 4.2330994e-05 -6.2383964e-05 -384.95002 0 173100 -384.95002 -384.95002 -3.9770456e-08 1.6328351e-07 9.7945158e-08 -3.8054003e-07 -384.95002 0 173119 -384.95002 -384.95002 -4.8865714e-09 4.9188012e-09 -3.6046181e-09 -1.5973897e-08 -384.95002 0 Loop time of 0.678617 on 1 procs for 616 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 = -384.950006534 -384.950020281 -384.950020281 Force two-norm initial, final = 0.027498 4.09076e-11 Force max component initial, final = 0.017474 1.23232e-11 Final line search alpha, max atom move = 1 1.23232e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59643 | 0.59643 | 0.59643 | 0.0 | 87.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019029 | 0.019029 | 0.019029 | 0.0 | 2.80 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.10 Other | | 0.06238 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 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 : 173119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173119 -384.95763 -384.95763 -60.634483 -18.205325 -66.655108 -97.043016 -384.95763 0 173200 -384.95774 -384.95774 -1.8198227 -0.89455246 -5.0793495 0.5144338 -384.95774 0 173300 -384.95775 -384.95775 3.2903112 3.8186323 2.4809399 3.5713613 -384.95775 0 173400 -384.95775 -384.95775 -0.078429599 -0.61790315 0.35195885 0.030655505 -384.95775 0 173500 -384.95775 -384.95775 0.062479125 0.073505293 0.078961175 0.034970906 -384.95775 0 173600 -384.95775 -384.95775 0.0047052678 -0.0058458805 0.00079975097 0.019161933 -384.95775 0 173700 -384.95775 -384.95775 0.0018153124 0.0020764161 0.0028147988 0.00055472218 -384.95775 0 173800 -384.95775 -384.95775 0.00017616377 7.8476333e-05 0.00016423014 0.00028578485 -384.95775 0 173900 -384.95775 -384.95775 -1.3839019e-08 -1.2424478e-07 -1.1791483e-07 2.0064255e-07 -384.95775 0 173943 -384.95775 -384.95775 -4.1723643e-09 -9.4417223e-09 -4.7611908e-09 1.6858203e-09 -384.95775 0 Loop time of 1.15764 on 1 procs for 824 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 = -384.957629134 -384.957747477 -384.957747477 Force two-norm initial, final = 0.0996928 1.18002e-11 Force max component initial, final = 0.0748658 7.28352e-12 Final line search alpha, max atom move = 1 7.28352e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0101 | 1.0101 | 1.0101 | 0.0 | 87.26 Neigh | 0.012049 | 0.012049 | 0.012049 | 0.0 | 1.04 Comm | 0.02555 | 0.02555 | 0.02555 | 0.0 | 2.21 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.08 Other | | 0.1088 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 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 : 173943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173943 -384.97165 -384.97165 -114.13504 -19.446749 -107.91641 -215.04197 -384.97165 0 174000 -384.97198 -384.97198 -17.479181 -22.477318 -23.455185 -6.5050399 -384.97198 0 174100 -384.97199 -384.97199 -5.2493492 -11.805169 -8.9232124 4.9803336 -384.97199 0 174200 -384.972 -384.972 -2.5826718 -4.5231903 -3.5654913 0.34066619 -384.972 0 174300 -384.972 -384.972 -0.72508642 -0.70894348 -0.38354966 -1.0827661 -384.972 0 174400 -384.972 -384.972 -0.22335584 -0.48252244 -0.11507235 -0.072472723 -384.972 0 174500 -384.972 -384.972 -0.0055432308 0.075793314 -0.21964818 0.12722518 -384.972 0 174600 -384.972 -384.972 0.07901923 0.22226772 -0.013297545 0.028087517 -384.972 0 174700 -384.972 -384.972 -3.9687003e-05 -0.00050879248 -0.00085004354 0.001239775 -384.972 0 174800 -384.972 -384.972 -5.6229658e-06 8.9724682e-05 0.00015673681 -0.00026333039 -384.972 0 174900 -384.972 -384.972 -4.030702e-08 -6.0312962e-08 -4.1111915e-08 -1.9496182e-08 -384.972 0 174990 -384.972 -384.972 5.3990332e-09 3.8495216e-09 2.633992e-09 9.7135859e-09 -384.972 0 Loop time of 1.39973 on 1 procs for 1047 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 = -384.971646149 -384.971996712 -384.971996712 Force two-norm initial, final = 0.19654 1.26065e-11 Force max component initial, final = 0.165887 7.49321e-12 Final line search alpha, max atom move = 1 7.49321e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1984 | 1.1984 | 1.1984 | 0.0 | 85.61 Neigh | 0.069412 | 0.069412 | 0.069412 | 0.0 | 4.96 Comm | 0.034566 | 0.034566 | 0.034566 | 0.0 | 2.47 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.07 Other | | 0.09613 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 127 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174990 -384.99072 -384.99072 -145.35093 21.532226 -144.30163 -313.28339 -384.99072 0 175000 -384.99118 -384.99118 104.31456 122.13308 195.77189 -4.9612986 -384.99118 0 175100 -384.99135 -384.99135 -1.7422289 -1.7690682 -2.1020755 -1.3555429 -384.99135 0 175200 -384.99135 -384.99135 -1.2769028 0.069263036 -2.7227189 -1.1772525 -384.99135 0 175300 -384.99135 -384.99135 0.19359985 0.33516198 0.055516721 0.19012086 -384.99135 0 175400 -384.99135 -384.99135 0.65295236 0.52373687 0.60655282 0.82856739 -384.99135 0 175500 -384.99135 -384.99135 -0.0010166239 -0.012390906 -0.0015724827 0.010913517 -384.99135 0 175600 -384.99135 -384.99135 0.00037656092 0.0020696202 0.0062021491 -0.0071420866 -384.99135 0 175700 -384.99135 -384.99135 0.012575536 0.013498875 0.012225721 0.012002013 -384.99135 0 175800 -384.99135 -384.99135 -5.42441e-06 -3.4374549e-05 -0.00012835454 0.00014645586 -384.99135 0 175900 -384.99135 -384.99135 1.2719532e-08 2.0639813e-08 2.4175993e-08 -6.6572117e-09 -384.99135 0 175935 -384.99135 -384.99135 1.568317e-08 -7.3519164e-08 1.0919377e-07 1.1374905e-08 -384.99135 0 Loop time of 1.80256 on 1 procs for 945 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 = -384.990723642 -384.991354355 -384.991354355 Force two-norm initial, final = 0.2785 1.02284e-10 Force max component initial, final = 0.241641 8.42128e-11 Final line search alpha, max atom move = 1 8.42128e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5606 | 1.5606 | 1.5606 | 0.0 | 86.57 Neigh | 0.016922 | 0.016922 | 0.016922 | 0.0 | 0.94 Comm | 0.056856 | 0.056856 | 0.056856 | 0.0 | 3.15 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.06 Other | | 0.167 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 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 : 175935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175935 -385.01346 -385.01346 -152.86161 92.414038 -176.94092 -374.05794 -385.01346 0 176000 -385.01429 -385.01429 -5.8190845 -7.1460677 -0.96486821 -9.3463176 -385.01429 0 176100 -385.01432 -385.01432 -2.1433609 -0.99026816 -2.6529667 -2.7868477 -385.01432 0 176200 -385.01432 -385.01432 0.39877287 1.2120711 0.17193174 -0.1876842 -385.01432 0 176300 -385.01432 -385.01432 -0.091750846 -0.22260063 -0.047586009 -0.0050659042 -385.01432 0 176400 -385.01432 -385.01432 -0.043988965 -0.15997019 -0.02567051 0.053673808 -385.01432 0 176500 -385.01432 -385.01432 -0.01310275 -0.013618981 -0.012416031 -0.013273237 -385.01432 0 176568 -385.01432 -385.01432 -0.023858155 -0.018566847 0.0069944901 -0.060002108 -385.01432 0 Loop time of 1.41161 on 1 procs for 633 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 = -385.013456094 -385.014321379 -385.014321379 Force two-norm initial, final = 0.339319 5.01639e-05 Force max component initial, final = 0.288473 4.62774e-05 Final line search alpha, max atom move = 1 4.62774e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.186 | 1.186 | 1.186 | 0.0 | 84.01 Neigh | 0.06307 | 0.06307 | 0.06307 | 0.0 | 4.47 Comm | 0.054535 | 0.054535 | 0.054535 | 0.0 | 3.86 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.05 Other | | 0.1072 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 176568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176568 -385.03774 -385.03774 -140.67136 163.90126 -203.88636 -382.02897 -385.03774 0 176600 -385.03856 -385.03856 -2.534951 11.335933 -40.95583 22.015044 -385.03856 0 176700 -385.03865 -385.03865 -5.2121568 -2.06499 -3.4280589 -10.143421 -385.03865 0 176800 -385.03865 -385.03865 0.092113057 0.015347877 -0.08726218 0.34825347 -385.03865 0 176900 -385.03865 -385.03865 0.030826512 -0.13112532 0.079298351 0.1443065 -385.03865 0 177000 -385.03865 -385.03865 0.10570864 0.10282579 0.13595744 0.078342691 -385.03865 0 177100 -385.03865 -385.03865 0.00015106342 3.6339026e-05 0.00017326525 0.00024358599 -385.03865 0 177200 -385.03865 -385.03865 1.6814414e-05 2.4518963e-05 2.5287507e-06 2.3395528e-05 -385.03865 0 177300 -385.03865 -385.03865 -7.589871e-08 1.8695388e-07 1.2562566e-06 -1.6709066e-06 -385.03865 0 177363 -385.03865 -385.03865 2.2936318e-08 2.4723321e-08 2.681523e-08 1.7270403e-08 -385.03865 0 Loop time of 1.30597 on 1 procs for 795 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 = -385.037737714 -385.038651593 -385.038651593 Force two-norm initial, final = 0.368412 3.46444e-11 Force max component initial, final = 0.294566 2.06755e-11 Final line search alpha, max atom move = 1 2.06755e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1345 | 1.1345 | 1.1345 | 0.0 | 86.87 Neigh | 0.024945 | 0.024945 | 0.024945 | 0.0 | 1.91 Comm | 0.026127 | 0.026127 | 0.026127 | 0.0 | 2.00 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.06 Other | | 0.1194 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 177363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177363 -385.06009 -385.06009 -112.48443 215.30044 -225.1664 -327.58732 -385.06009 0 177400 -385.06073 -385.06073 -4.0875446 9.2950412 -6.5759582 -14.981717 -385.06073 0 177500 -385.06078 -385.06078 -1.2269021 -4.1270093 -1.9293332 2.3756361 -385.06078 0 177600 -385.06078 -385.06078 0.6475884 -0.56541224 1.5134153 0.99476219 -385.06078 0 177700 -385.06078 -385.06078 -0.64273408 -0.53402034 0.043808556 -1.4379905 -385.06078 0 177800 -385.06078 -385.06078 0.15933094 0.1235716 0.28889144 0.065529767 -385.06078 0 177900 -385.06078 -385.06078 0.032000725 0.054349094 0.021029956 0.020623125 -385.06078 0 178000 -385.06078 -385.06078 0.0045281671 0.0075751739 0.0031646647 0.0028446628 -385.06078 0 178040 -385.06078 -385.06078 0.00083181753 0.00096016489 0.00066601197 0.00086927574 -385.06078 0 Loop time of 0.884558 on 1 procs for 677 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 = -385.060088335 -385.060783234 -385.060783234 Force two-norm initial, final = 0.357315 1.57939e-06 Force max component initial, final = 0.252546 7.39876e-07 Final line search alpha, max atom move = 1 7.39876e-07 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72735 | 0.72735 | 0.72735 | 0.0 | 82.23 Neigh | 0.028314 | 0.028314 | 0.028314 | 0.0 | 3.20 Comm | 0.043025 | 0.043025 | 0.043025 | 0.0 | 4.86 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.08 Other | | 0.08499 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 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 : 178040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178040 -385.07576 -385.07576 -66.153105 243.93808 -234.08911 -208.30828 -385.07576 0 178100 -385.0761 -385.0761 -4.4514656 -2.2173556 -6.5954294 -4.5416118 -385.0761 0 178200 -385.07611 -385.07611 -1.1082729 -0.23555082 -0.58481066 -2.5044571 -385.07611 0 178300 -385.07611 -385.07611 -0.21632173 -1.0011608 0.15261453 0.19958102 -385.07611 0 178400 -385.07611 -385.07611 -0.0099091907 -0.0086846502 -0.061584245 0.040541323 -385.07611 0 178500 -385.07611 -385.07611 0.00038365578 0.003704702 0.0090867378 -0.011640472 -385.07611 0 178600 -385.07611 -385.07611 0.0031973952 0.0031630342 0.0089121319 -0.0024829806 -385.07611 0 178636 -385.07611 -385.07611 0.00028277098 0.000569364 0.0016910474 -0.0014120985 -385.07611 0 Loop time of 0.850208 on 1 procs for 596 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 = -385.075760369 -385.076112585 -385.076112585 Force two-norm initial, final = 0.310644 3.39183e-06 Force max component initial, final = 0.188033 1.30373e-06 Final line search alpha, max atom move = 1 1.30373e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71094 | 0.71094 | 0.71094 | 0.0 | 83.62 Neigh | 0.031157 | 0.031157 | 0.031157 | 0.0 | 3.66 Comm | 0.035293 | 0.035293 | 0.035293 | 0.0 | 4.15 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.07 Other | | 0.0721 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22458 ave 22458 max 22458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22458 Ave neighs/atom = 193.603 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 : 178636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178636 -385.07983 -385.07983 -4.6571106 250.11688 -230.40823 -33.679984 -385.07983 0 178700 -385.07992 -385.07992 1.6828667 1.4266797 3.2833137 0.33860673 -385.07992 0 178800 -385.07992 -385.07992 1.5431356 2.5377844 -1.0139301 3.1055526 -385.07992 0 178900 -385.07992 -385.07992 0.11664899 0.19396706 -0.16116619 0.31714611 -385.07992 0 179000 -385.07992 -385.07992 0.074464359 0.20133957 -0.057835271 0.079888776 -385.07992 0 179100 -385.07992 -385.07992 -0.0018245287 -0.0040473742 -0.0022002742 0.00077406227 -385.07992 0 179200 -385.07992 -385.07992 -0.0021861894 -0.0026903914 -0.0015003789 -0.0023677979 -385.07992 0 179300 -385.07992 -385.07992 -0.0015043695 -0.0017522867 -0.0013546068 -0.001406215 -385.07992 0 179400 -385.07992 -385.07992 -9.1357522e-06 -3.4006567e-05 -1.9286246e-06 8.5279349e-06 -385.07992 0 179500 -385.07992 -385.07992 4.0936282e-07 -1.6492872e-07 9.7349703e-07 4.1952016e-07 -385.07992 0 179532 -385.07992 -385.07992 -7.5315635e-09 -6.6629096e-09 -8.3670805e-09 -7.5647004e-09 -385.07992 0 Loop time of 1.05433 on 1 procs for 896 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 = -385.079825179 -385.079918732 -385.079918732 Force two-norm initial, final = 0.264054 1.18269e-11 Force max component initial, final = 0.192777 6.45081e-12 Final line search alpha, max atom move = 1 6.45081e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92696 | 0.92696 | 0.92696 | 0.0 | 87.92 Neigh | 0.0045807 | 0.0045807 | 0.0045807 | 0.0 | 0.43 Comm | 0.025498 | 0.025498 | 0.025498 | 0.0 | 2.42 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.08 Other | | 0.09623 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 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 : 179532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179532 -385.06844 -385.06844 74.447053 237.53577 -207.89363 193.69902 -385.06844 0 179600 -385.06871 -385.06871 1.6637993 4.9426534 -0.90416954 0.9529139 -385.06871 0 179700 -385.06872 -385.06872 2.4778272 1.5166016 2.4795244 3.4373555 -385.06872 0 179800 -385.06872 -385.06872 0.80288643 0.42718214 -2.5099996 4.4914767 -385.06872 0 179900 -385.06872 -385.06872 -0.13680601 -0.047192532 -0.26264586 -0.10057964 -385.06872 0 180000 -385.06872 -385.06872 -0.04456522 -0.16843149 -0.037487504 0.072223329 -385.06872 0 180100 -385.06872 -385.06872 -0.00016904893 -5.5886839e-05 0.00078261682 -0.0012338768 -385.06872 0 180200 -385.06872 -385.06872 6.3684364e-05 7.6621295e-05 6.2775782e-05 5.1656013e-05 -385.06872 0 180300 -385.06872 -385.06872 2.8461515e-08 1.4833576e-07 -9.4146665e-10 -6.2009748e-08 -385.06872 0 180365 -385.06872 -385.06872 2.1028362e-09 1.7673902e-09 9.0073215e-10 3.6403863e-09 -385.06872 0 Loop time of 1.19969 on 1 procs for 833 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 = -385.068442392 -385.068722183 -385.068722183 Force two-norm initial, final = 0.289385 6.01083e-12 Force max component initial, final = 0.183078 2.80564e-12 Final line search alpha, max atom move = 1 2.80564e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0532 | 1.0532 | 1.0532 | 0.0 | 87.79 Neigh | 0.0085144 | 0.0085144 | 0.0085144 | 0.0 | 0.71 Comm | 0.024393 | 0.024393 | 0.024393 | 0.0 | 2.03 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.07 Other | | 0.1126 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22474 ave 22474 max 22474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22474 Ave neighs/atom = 193.741 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 : 180365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180365 -385.04034 -385.04034 158.29352 205.74879 -170.26049 439.39224 -385.04034 0 180400 -385.0414 -385.0414 16.696746 16.390221 15.731897 17.968121 -385.0414 0 180500 -385.04147 -385.04147 -0.61482562 0.29451928 0.74049754 -2.8794937 -385.04147 0 180600 -385.04147 -385.04147 -1.0666659 -1.950811 -0.40011871 -0.84906813 -385.04147 0 180700 -385.04147 -385.04147 -1.0346692 -1.4202573 -1.2196539 -0.46409653 -385.04147 0 180800 -385.04147 -385.04147 0.22598387 0.42171193 0.073155231 0.18308444 -385.04147 0 180900 -385.04147 -385.04147 0.0073802383 -0.026662463 0.028869065 0.019934113 -385.04147 0 181000 -385.04147 -385.04147 -0.00057010865 -0.0021059735 0.00062316191 -0.00022751432 -385.04147 0 181100 -385.04147 -385.04147 4.7784701e-07 1.6058585e-06 -4.1891933e-08 -1.3042559e-07 -385.04147 0 181200 -385.04147 -385.04147 2.2788683e-07 2.5305537e-07 2.873643e-07 1.432408e-07 -385.04147 0 181251 -385.04147 -385.04147 9.6724782e-10 -1.4981039e-09 6.524137e-09 -2.1242897e-09 -385.04147 0 Loop time of 1.49468 on 1 procs for 886 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 = -385.040340961 -385.041471069 -385.041471069 Force two-norm initial, final = 0.410547 1.63994e-11 Force max component initial, final = 0.338687 5.03099e-12 Final line search alpha, max atom move = 1 5.03099e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3167 | 1.3167 | 1.3167 | 0.0 | 88.09 Neigh | 0.023013 | 0.023013 | 0.023013 | 0.0 | 1.54 Comm | 0.026943 | 0.026943 | 0.026943 | 0.0 | 1.80 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.06 Other | | 0.1269 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 181251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181251 -384.99737 -384.99737 228.08133 155.44646 -123.82715 652.62469 -384.99737 0 181300 -384.99971 -384.99971 -8.4824362 -13.677777 9.1886507 -20.958182 -384.99971 0 181400 -384.99981 -384.99981 -1.5653427 -0.03380472 1.278297 -5.9405206 -384.99981 0 181500 -384.99982 -384.99982 -0.67178318 -2.6307183 0.55652937 0.058839415 -384.99982 0 181600 -384.99982 -384.99982 0.046038997 0.22708202 0.26456426 -0.35352929 -384.99982 0 181700 -384.99982 -384.99982 -0.026075718 -0.090763354 0.027199081 -0.01466288 -384.99982 0 181800 -384.99982 -384.99982 -0.013596978 -0.0051049492 -0.018758677 -0.016927309 -384.99982 0 181880 -384.99982 -384.99982 -0.00035727219 -0.00049696343 -0.00030637412 -0.00026847904 -384.99982 0 Loop time of 0.872264 on 1 procs for 629 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 = -384.997368293 -384.999816276 -384.999816276 Force two-norm initial, final = 0.550422 5.92195e-07 Force max component initial, final = 0.503135 3.83234e-07 Final line search alpha, max atom move = 1 3.83234e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74143 | 0.74143 | 0.74143 | 0.0 | 85.00 Neigh | 0.035601 | 0.035601 | 0.035601 | 0.0 | 4.08 Comm | 0.0365 | 0.0365 | 0.0365 | 0.0 | 4.18 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.07 Other | | 0.05797 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 Neighbor list builds = 75 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181880 -384.94354 -384.94354 270.83253 90.474585 -80.21968 802.24269 -384.94354 0 181900 -384.9469 -384.9469 163.63823 166.24226 198.15534 126.51709 -384.9469 0 182000 -384.94723 -384.94723 -3.2033254 -12.304161 -8.2394318 10.933616 -384.94723 0 182100 -384.94724 -384.94724 -0.24278325 0.16153191 -0.51850704 -0.37137463 -384.94724 0 182200 -384.94724 -384.94724 0.43970765 0.4072646 0.47335187 0.43850647 -384.94724 0 182300 -384.94724 -384.94724 -0.093076418 -0.083563545 -0.10461718 -0.091048527 -384.94724 0 182400 -384.94724 -384.94724 0.005071932 0.0027230956 0.0047031575 0.0077895429 -384.94724 0 182500 -384.94724 -384.94724 0.0032005658 0.0014633999 0.0034198521 0.0047184454 -384.94724 0 182507 -384.94724 -384.94724 0.0120866 0.015506763 0.011022756 0.0097302823 -384.94724 0 Loop time of 0.873843 on 1 procs for 627 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 = -384.943537072 -384.947238854 -384.947238854 Force two-norm initial, final = 0.658526 1.66768e-05 Force max component initial, final = 0.618633 1.19628e-05 Final line search alpha, max atom move = 1 1.19628e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69079 | 0.69079 | 0.69079 | 0.0 | 79.05 Neigh | 0.029805 | 0.029805 | 0.029805 | 0.0 | 3.41 Comm | 0.020772 | 0.020772 | 0.020772 | 0.0 | 2.38 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.08 Other | | 0.1317 | | | 15.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182507 -384.88324 -384.88324 283.2552 20.2202 -43.061025 872.60643 -384.88324 0 182600 -384.88758 -384.88758 -17.290459 -30.312671 3.3994795 -24.958185 -384.88758 0 182700 -384.88764 -384.88764 -8.7961366 -12.861631 -10.34728 -3.1794991 -384.88764 0 182800 -384.88765 -384.88765 -0.90780549 -2.3385184 -0.61186134 0.2269633 -384.88765 0 182900 -384.88765 -384.88765 1.0478507 2.2395857 0.71656221 0.18740433 -384.88765 0 183000 -384.88765 -384.88765 0.22196543 0.05427115 0.20364641 0.40797873 -384.88765 0 183100 -384.88765 -384.88765 0.13822231 0.28707545 -0.040330402 0.16792189 -384.88765 0 183200 -384.88765 -384.88765 0.057341787 0.013956008 0.14426287 0.013806484 -384.88765 0 183300 -384.88765 -384.88765 0.022462321 0.002034948 0.01625343 0.049098585 -384.88765 0 183400 -384.88765 -384.88765 0.025594998 0.032357017 0.051094756 -0.0066667795 -384.88765 0 183500 -384.88765 -384.88765 0.03706665 0.020081983 0.088337248 0.0027807204 -384.88765 0 183600 -384.88765 -384.88765 0.0012925127 0.0045507064 0.0022917351 -0.0029649035 -384.88765 0 183700 -384.88765 -384.88765 0.0028556945 0.0029006576 -0.0012450511 0.006911477 -384.88765 0 183800 -384.88765 -384.88765 0.0010021444 0.00098322083 -8.804855e-05 0.0021112611 -384.88765 0 183900 -384.88765 -384.88765 0.00054170724 0.00061141519 0.00016328893 0.00085041761 -384.88765 0 184000 -384.88765 -384.88765 1.4790351e-07 8.742612e-08 2.8599503e-07 7.0289378e-08 -384.88765 0 184092 -384.88765 -384.88765 -2.6162778e-09 -9.5319258e-09 2.6785669e-09 -9.9547459e-10 -384.88765 0 Loop time of 2.09731 on 1 procs for 1585 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 = -384.883237539 -384.887649795 -384.887649795 Force two-norm initial, final = 0.712765 1.13398e-11 Force max component initial, final = 0.673087 7.35615e-12 Final line search alpha, max atom move = 1 7.35615e-12 Iterations, force evaluations = 1585 3170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8196 | 1.8196 | 1.8196 | 0.0 | 86.76 Neigh | 0.058533 | 0.058533 | 0.058533 | 0.0 | 2.79 Comm | 0.053433 | 0.053433 | 0.053433 | 0.0 | 2.55 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.01 Modify | 0.001817 | 0.001817 | 0.001817 | 0.0 | 0.09 Other | | 0.1637 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184092 -384.82008 -384.82008 281.27277 -38.288705 -13.27508 895.38208 -384.82008 0 184100 -384.82396 -384.82396 60.302794 210.1822 -262.7708 233.49699 -384.82396 0 184200 -384.82474 -384.82474 -5.4325664 -9.8598159 4.2362943 -10.674178 -384.82474 0 184300 -384.82475 -384.82475 -0.34301134 -0.25044182 -0.10475346 -0.67383873 -384.82475 0 184400 -384.82475 -384.82475 -0.67692708 0.13946247 -0.72413291 -1.4461108 -384.82475 0 184500 -384.82475 -384.82475 0.055341908 0.053487131 0.033527001 0.079011593 -384.82475 0 184600 -384.82475 -384.82475 -0.0052966641 0.03409513 -0.030105554 -0.019879568 -384.82475 0 184700 -384.82475 -384.82475 0.0069022425 0.0021926085 0.0083295018 0.010184617 -384.82475 0 184800 -384.82475 -384.82475 -3.9950627e-06 0.00021342835 0.00019637828 -0.00042179182 -384.82475 0 184900 -384.82475 -384.82475 3.3792968e-08 3.5479502e-07 -2.5164743e-07 -1.7686834e-09 -384.82475 0 184971 -384.82475 -384.82475 -2.3832577e-09 -2.8534327e-09 -3.4597352e-09 -8.3660523e-10 -384.82475 0 Loop time of 1.29809 on 1 procs for 879 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 = -384.820084791 -384.824750834 -384.824750834 Force two-norm initial, final = 0.73312 4.09297e-12 Force max component initial, final = 0.690862 2.67026e-12 Final line search alpha, max atom move = 1 2.67026e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0979 | 1.0979 | 1.0979 | 0.0 | 84.58 Neigh | 0.040883 | 0.040883 | 0.040883 | 0.0 | 3.15 Comm | 0.046481 | 0.046481 | 0.046481 | 0.0 | 3.58 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.07 Other | | 0.1117 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184971 -384.75743 -384.75743 275.17707 -75.658377 6.6519062 894.53769 -384.75743 0 185000 -384.76182 -384.76182 -0.83089604 -14.221687 -24.442864 36.171864 -384.76182 0 185100 -384.76203 -384.76203 -3.2828409 -26.869418 7.787166 9.233729 -384.76203 0 185200 -384.76203 -384.76203 -0.64595427 -0.85891291 -0.65613158 -0.42281831 -384.76203 0 185300 -384.76203 -384.76203 -0.2363851 -0.36757709 -0.33269958 -0.0088786297 -384.76203 0 185400 -384.76203 -384.76203 0.065968591 0.106566 0.054009071 0.0373307 -384.76203 0 185500 -384.76203 -384.76203 0.0044539061 0.033123141 -0.019055748 -0.0007056748 -384.76203 0 185600 -384.76203 -384.76203 0.0018100271 -0.00093981796 0.0045330378 0.0018368614 -384.76203 0 185700 -384.76203 -384.76203 -0.00065100097 -0.0004979099 -0.00094103565 -0.00051405736 -384.76203 0 185800 -384.76203 -384.76203 -9.9590303e-06 -9.9713668e-06 -1.1587171e-05 -8.3185528e-06 -384.76203 0 185870 -384.76203 -384.76203 2.2452285e-08 2.9746927e-08 8.5887456e-08 -4.8277529e-08 -384.76203 0 Loop time of 2.11392 on 1 procs for 899 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 = -384.757431128 -384.762029946 -384.762029946 Force two-norm initial, final = 0.734139 9.04513e-11 Force max component initial, final = 0.690419 6.63074e-11 Final line search alpha, max atom move = 1 6.63074e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8353 | 1.8353 | 1.8353 | 0.0 | 86.82 Neigh | 0.03281 | 0.03281 | 0.03281 | 0.0 | 1.55 Comm | 0.04606 | 0.04606 | 0.04606 | 0.0 | 2.18 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.05 Other | | 0.1985 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185870 -384.6984 -384.6984 265.59288 -93.676051 15.649797 874.80491 -384.6984 0 185900 -384.70239 -384.70239 -67.686385 4.4799975 -70.536466 -137.00269 -384.70239 0 186000 -384.70259 -384.70259 6.6389891 7.1700119 6.1404836 6.6064717 -384.70259 0 186100 -384.7026 -384.7026 -0.099194899 -0.04625077 -0.076204553 -0.17512937 -384.7026 0 186200 -384.7026 -384.7026 0.41694593 0.082221887 0.19830037 0.97031554 -384.7026 0 186300 -384.7026 -384.7026 0.003937216 0.0059353786 0.0044564937 0.0014197757 -384.7026 0 186400 -384.7026 -384.7026 -0.0002238781 -0.00021640643 -0.00015559296 -0.0002996349 -384.7026 0 186500 -384.7026 -384.7026 4.150482e-05 5.2761801e-05 1.1701926e-05 6.0050731e-05 -384.7026 0 186600 -384.7026 -384.7026 -1.9414027e-07 -5.0052086e-07 -1.8178863e-07 9.9888677e-08 -384.7026 0 186631 -384.7026 -384.7026 -4.2649529e-09 4.2031969e-12 -1.0974337e-09 -1.1701628e-08 -384.7026 0 Loop time of 0.903344 on 1 procs for 761 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 = -384.698395908 -384.702596689 -384.702596689 Force two-norm initial, final = 0.717588 2.14843e-11 Force max component initial, final = 0.675399 9.03275e-12 Final line search alpha, max atom move = 1 9.03275e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76367 | 0.76367 | 0.76367 | 0.0 | 84.54 Neigh | 0.045946 | 0.045946 | 0.045946 | 0.0 | 5.09 Comm | 0.023676 | 0.023676 | 0.023676 | 0.0 | 2.62 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.09 Other | | 0.06909 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 186631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186631 -384.64521 -384.64521 244.31667 -102.8523 13.279141 822.52316 -384.64521 0 186700 -384.64871 -384.64871 -6.8680853 -13.048185 -9.4657136 1.9096426 -384.64871 0 186800 -384.64879 -384.64879 0.29602754 0.8595395 -1.3085605 1.3371036 -384.64879 0 186900 -384.64879 -384.64879 0.088157462 -0.075943469 0.35167612 -0.011260269 -384.64879 0 187000 -384.64879 -384.64879 0.19642823 -0.012943252 0.44914003 0.15308791 -384.64879 0 187100 -384.64879 -384.64879 0.10760983 0.034785595 0.19848344 0.089560443 -384.64879 0 187200 -384.64879 -384.64879 0.0055495702 -0.0022261053 0.015682571 0.0031922448 -384.64879 0 187300 -384.64879 -384.64879 0.00050555898 0.00091857199 9.0990273e-05 0.00050711468 -384.64879 0 187400 -384.64879 -384.64879 -1.3348692e-06 -4.0294569e-05 5.0916971e-05 -1.4627009e-05 -384.64879 0 187421 -384.64879 -384.64879 -3.9738907e-08 -1.1161749e-07 1.6742062e-07 -1.7501986e-07 -384.64879 0 Loop time of 0.993558 on 1 procs for 790 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 = -384.645211807 -384.648789346 -384.648789346 Force two-norm initial, final = 0.674026 4.92151e-10 Force max component initial, final = 0.635229 1.35146e-10 Final line search alpha, max atom move = 1 1.35146e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86197 | 0.86197 | 0.86197 | 0.0 | 86.76 Neigh | 0.035361 | 0.035361 | 0.035361 | 0.0 | 3.56 Comm | 0.024798 | 0.024798 | 0.024798 | 0.0 | 2.50 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.07 Other | | 0.07055 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187421 -384.59907 -384.59907 219.81488 -94.125731 12.173985 741.39639 -384.59907 0 187500 -384.60183 -384.60183 1.9234574 11.721417 5.1703955 -11.12144 -384.60183 0 187600 -384.60187 -384.60187 3.4142968 4.9162424 5.6911027 -0.36445476 -384.60187 0 187700 -384.60187 -384.60187 0.96329025 1.426314 1.2816052 0.18195147 -384.60187 0 187800 -384.60187 -384.60187 -1.090984 -1.1865116 -0.91494803 -1.1714922 -384.60187 0 187900 -384.60187 -384.60187 0.1028857 0.085059367 0.053930465 0.16966727 -384.60187 0 188000 -384.60187 -384.60187 0.02803049 0.078485003 0.055843929 -0.050237463 -384.60187 0 188100 -384.60187 -384.60187 0.050238746 0.05942709 0.051962772 0.039326375 -384.60187 0 188185 -384.60187 -384.60187 0.0021149507 0.03444518 -0.055086647 0.026986318 -384.60187 0 Loop time of 0.981079 on 1 procs for 764 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 = -384.59906627 -384.601874855 -384.601874855 Force two-norm initial, final = 0.606354 6.31481e-05 Force max component initial, final = 0.572746 4.25661e-05 Final line search alpha, max atom move = 1 4.25661e-05 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83127 | 0.83127 | 0.83127 | 0.0 | 84.73 Neigh | 0.04545 | 0.04545 | 0.04545 | 0.0 | 4.63 Comm | 0.035833 | 0.035833 | 0.035833 | 0.0 | 3.65 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.08 Other | | 0.06761 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 67 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188185 -384.5602 -384.5602 189.26758 -78.479116 8.6922465 637.58962 -384.5602 0 188200 -384.56201 -384.56201 -22.081006 -22.687278 15.794954 -59.350694 -384.56201 0 188300 -384.56224 -384.56224 -0.493965 -3.6197866 -5.0961152 7.2340068 -384.56224 0 188400 -384.56225 -384.56225 4.2449108 6.2637413 6.4748354 -0.0038443957 -384.56225 0 188500 -384.56225 -384.56225 1.3646525 1.9017966 1.9529963 0.23916458 -384.56225 0 188600 -384.56225 -384.56225 0.11724094 0.25075457 -0.17601736 0.27698561 -384.56225 0 188700 -384.56225 -384.56225 -0.013893724 -0.16715811 0.11316232 0.012314621 -384.56225 0 188800 -384.56225 -384.56225 0.059378607 0.035748055 0.059732026 0.082655741 -384.56225 0 188900 -384.56225 -384.56225 -0.013968966 0.0043398568 -0.034305356 -0.011941399 -384.56225 0 189000 -384.56225 -384.56225 -0.00041738914 -0.0005586506 0.00020383471 -0.00089735152 -384.56225 0 189100 -384.56225 -384.56225 -9.5684993e-06 -1.0801606e-05 -1.3839197e-05 -4.0646952e-06 -384.56225 0 189200 -384.56225 -384.56225 -6.937471e-08 -8.6176912e-07 -4.5817423e-07 1.1118192e-06 -384.56225 0 189245 -384.56225 -384.56225 3.5214814e-09 5.9440493e-09 1.322134e-10 4.4881813e-09 -384.56225 0 Loop time of 1.49618 on 1 procs for 1060 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 = -384.560200561 -384.562251146 -384.562251146 Force two-norm initial, final = 0.520802 7.48104e-12 Force max component initial, final = 0.492687 4.59478e-12 Final line search alpha, max atom move = 1 4.59478e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2637 | 1.2637 | 1.2637 | 0.0 | 84.47 Neigh | 0.054152 | 0.054152 | 0.054152 | 0.0 | 3.62 Comm | 0.053102 | 0.053102 | 0.053102 | 0.0 | 3.55 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.02 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.08 Other | | 0.1238 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189245 -384.52845 -384.52845 156.41196 -56.298907 10.648004 514.88678 -384.52845 0 189300 -384.52973 -384.52973 12.574311 43.806754 -14.931035 8.8472142 -384.52973 0 189400 -384.52977 -384.52977 -1.4301077 -1.2301906 -1.7351401 -1.3249923 -384.52977 0 189500 -384.52977 -384.52977 1.0074411 -1.3269191 1.9492222 2.4000201 -384.52977 0 189600 -384.52977 -384.52977 -0.069437146 0.0076574535 -0.11213373 -0.10383516 -384.52977 0 189700 -384.52977 -384.52977 -0.028199544 -0.038874099 0.005061082 -0.050785616 -384.52977 0 189800 -384.52977 -384.52977 0.010010457 0.0038417412 0.00012511958 0.026064511 -384.52977 0 189900 -384.52977 -384.52977 -0.0040664096 -0.00026555066 -0.004293193 -0.0076404853 -384.52977 0 190000 -384.52977 -384.52977 0.00068513107 0.00036775985 0.0010205606 0.00066707276 -384.52977 0 190100 -384.52977 -384.52977 1.9878582e-07 3.7889156e-07 2.8666364e-08 1.8879955e-07 -384.52977 0 190165 -384.52977 -384.52977 2.4291904e-09 5.5764688e-09 2.9230341e-09 -1.2119316e-09 -384.52977 0 Loop time of 1.42134 on 1 procs for 920 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 = -384.528451737 -384.529770147 -384.529770147 Force two-norm initial, final = 0.419781 8.49188e-12 Force max component initial, final = 0.397961 4.31131e-12 Final line search alpha, max atom move = 1 4.31131e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1536 | 1.1536 | 1.1536 | 0.0 | 81.16 Neigh | 0.04047 | 0.04047 | 0.04047 | 0.0 | 2.85 Comm | 0.046812 | 0.046812 | 0.046812 | 0.0 | 3.29 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.07 Other | | 0.1793 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 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 : 190165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190165 -384.50376 -384.50376 118.1353 -41.670965 8.4916031 387.58526 -384.50376 0 190200 -384.50449 -384.50449 55.246055 20.094697 76.161609 69.481857 -384.50449 0 190300 -384.50452 -384.50452 1.351906 1.1529212 1.5735834 1.3292136 -384.50452 0 190400 -384.50452 -384.50452 0.051902831 0.67975682 -0.10227197 -0.42177635 -384.50452 0 190500 -384.50452 -384.50452 0.040636698 0.019024528 -0.029920698 0.13280626 -384.50452 0 190600 -384.50452 -384.50452 -0.067913203 -0.069586077 -0.072218463 -0.061935068 -384.50452 0 190700 -384.50452 -384.50452 0.011455831 0.0096433868 0.014577218 0.010146889 -384.50452 0 190800 -384.50452 -384.50452 -0.00077740369 -0.0022864622 0.0036273839 -0.0036731327 -384.50452 0 190900 -384.50452 -384.50452 7.1080576e-05 2.5575768e-05 9.5280035e-05 9.2385926e-05 -384.50452 0 191000 -384.50452 -384.50452 3.6365274e-07 8.7336582e-08 7.1562981e-07 2.8799182e-07 -384.50452 0 191069 -384.50452 -384.50452 -1.5831435e-08 -2.1451253e-08 -3.440672e-08 8.3636692e-09 -384.50452 0 Loop time of 1.12246 on 1 procs for 904 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.503763267 -384.5045231 -384.5045231 Force two-norm initial, final = 0.315942 3.25859e-11 Force max component initial, final = 0.299627 2.66024e-11 Final line search alpha, max atom move = 1 2.66024e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95396 | 0.95396 | 0.95396 | 0.0 | 84.99 Neigh | 0.025131 | 0.025131 | 0.025131 | 0.0 | 2.24 Comm | 0.044475 | 0.044475 | 0.044475 | 0.0 | 3.96 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.010384 | 0.010384 | 0.010384 | 0.0 | 0.93 Other | | 0.08835 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 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 : 191069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191069 -384.48675 -384.48675 77.771651 -30.374216 5.972649 257.71652 -384.48675 0 191100 -384.48707 -384.48707 -5.5754478 -5.389641 -15.847286 4.5105837 -384.48707 0 191200 -384.48708 -384.48708 5.0877714 7.0589664 6.9426024 1.2617452 -384.48708 0 191300 -384.48709 -384.48709 -0.35223399 -0.25941236 -0.2548263 -0.54246332 -384.48709 0 191400 -384.48709 -384.48709 0.22423258 0.14016931 0.43598313 0.096545301 -384.48709 0 191500 -384.48709 -384.48709 -0.027787693 -0.042116708 -0.048699378 0.0074530078 -384.48709 0 191600 -384.48709 -384.48709 -0.00043354162 -0.0022754854 0.0010255613 -5.0700753e-05 -384.48709 0 191700 -384.48709 -384.48709 0.0021062317 0.0024530519 0.0017271686 0.0021384745 -384.48709 0 191800 -384.48709 -384.48709 -6.012399e-05 -4.7158514e-05 -0.0001436056 1.0392146e-05 -384.48709 0 191900 -384.48709 -384.48709 -1.5971034e-07 -2.4057306e-10 -4.0319959e-07 -7.5690849e-08 -384.48709 0 191999 -384.48709 -384.48709 1.0874471e-08 4.0632764e-09 3.4007448e-09 2.5159392e-08 -384.48709 0 Loop time of 1.70192 on 1 procs for 930 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 = -384.486746861 -384.487085694 -384.487085694 Force two-norm initial, final = 0.210206 2.34557e-11 Force max component initial, final = 0.199262 1.94523e-11 Final line search alpha, max atom move = 1 1.94523e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4531 | 1.4531 | 1.4531 | 0.0 | 85.38 Neigh | 0.061805 | 0.061805 | 0.061805 | 0.0 | 3.63 Comm | 0.033435 | 0.033435 | 0.033435 | 0.0 | 1.96 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 0.06 Other | | 0.1522 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 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 : 191999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191999 -384.47823 -384.47823 40.414876 -10.184574 -0.31294144 131.74214 -384.47823 0 192000 -384.47824 -384.47824 -49.454602 -63.496667 -58.963495 -25.903644 -384.47824 0 192100 -384.47832 -384.47832 3.4143407 4.5331631 4.5444075 1.1654513 -384.47832 0 192200 -384.47832 -384.47832 0.032256227 -0.0069541595 -0.033794754 0.1375176 -384.47832 0 192300 -384.47832 -384.47832 0.035828645 -0.55337028 0.3312717 0.32958452 -384.47832 0 192400 -384.47832 -384.47832 -0.12895011 -0.058045201 -0.17049046 -0.15831466 -384.47832 0 192500 -384.47832 -384.47832 -0.0046460717 -0.0010577838 0.021088565 -0.033968996 -384.47832 0 192600 -384.47832 -384.47832 0.021613891 0.0043915832 0.027160434 0.033289656 -384.47832 0 192700 -384.47832 -384.47832 -0.0076703654 -0.0030509937 -0.010642864 -0.0093172386 -384.47832 0 192800 -384.47832 -384.47832 -1.8420019e-05 -3.1336236e-05 -3.7110387e-05 1.3186566e-05 -384.47832 0 192870 -384.47832 -384.47832 -1.0741753e-05 -1.4884981e-05 -7.1895919e-06 -1.0150687e-05 -384.47832 0 Loop time of 1.9452 on 1 procs for 871 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.478232367 -384.478319864 -384.478319864 Force two-norm initial, final = 0.106772 1.5578e-08 Force max component initial, final = 0.101871 1.15107e-08 Final line search alpha, max atom move = 1 1.15107e-08 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6095 | 1.6095 | 1.6095 | 0.0 | 82.74 Neigh | 0.020488 | 0.020488 | 0.020488 | 0.0 | 1.05 Comm | 0.085157 | 0.085157 | 0.085157 | 0.0 | 4.38 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 0.06 Other | | 0.2288 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 192870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192870 -384.47881 -384.47881 5.4237979 19.576742 -11.415699 8.1103501 -384.47881 0 192900 -384.47882 -384.47882 -1.3940696 -0.59146403 -1.3593849 -2.2313598 -384.47882 0 193000 -384.47882 -384.47882 -0.058254755 0.29886295 -0.98672691 0.5130997 -384.47882 0 193100 -384.47882 -384.47882 -0.17543754 -0.31441851 0.0091863346 -0.22108046 -384.47882 0 193200 -384.47882 -384.47882 -0.065501768 -0.081583073 -0.12328899 0.0083667543 -384.47882 0 193300 -384.47882 -384.47882 -0.015006746 -0.044580159 -0.040023182 0.039583104 -384.47882 0 193400 -384.47882 -384.47882 -0.007144249 -0.0016502003 -0.0087627296 -0.011019817 -384.47882 0 193500 -384.47882 -384.47882 0.00053107303 0.0010000744 0.0015740521 -0.00098090744 -384.47882 0 193600 -384.47882 -384.47882 -5.8768889e-08 3.4020653e-05 4.8756947e-05 -8.2953907e-05 -384.47882 0 193650 -384.47882 -384.47882 1.2306764e-09 -1.373491e-11 -6.0449982e-09 9.7507624e-09 -384.47882 0 Loop time of 1.29585 on 1 procs for 780 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.478810304 -384.478816641 -384.478816641 Force two-norm initial, final = 0.0206073 2.47832e-11 Force max component initial, final = 0.0151387 7.54028e-12 Final line search alpha, max atom move = 1 7.54028e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.116 | 1.116 | 1.116 | 0.0 | 86.12 Neigh | 0.003866 | 0.003866 | 0.003866 | 0.0 | 0.30 Comm | 0.039891 | 0.039891 | 0.039891 | 0.0 | 3.08 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.07 Other | | 0.135 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193650 -384.48836 -384.48836 -35.806317 41.673647 -22.920732 -126.17187 -384.48836 0 193700 -384.48845 -384.48845 0.48094429 2.478497 -2.0160114 0.98034726 -384.48845 0 193800 -384.48845 -384.48845 -0.97254583 -1.287525 -0.81122901 -0.81888342 -384.48845 0 193900 -384.48845 -384.48845 -0.22514424 -1.3026107 0.17677745 0.45040053 -384.48845 0 194000 -384.48845 -384.48845 -0.056802392 -0.059296553 0.060293626 -0.17140425 -384.48845 0 194100 -384.48845 -384.48845 -0.0053475096 -0.028212182 0.032060996 -0.019891343 -384.48845 0 194200 -384.48845 -384.48845 0.0013170226 0.012507077 -0.017138564 0.0085825545 -384.48845 0 194300 -384.48845 -384.48845 0.031477444 0.024006643 0.034301823 0.036123866 -384.48845 0 194400 -384.48845 -384.48845 0.000734804 0.0018122601 0.00054352153 -0.00015136965 -384.48845 0 194500 -384.48845 -384.48845 0.00030949213 0.00095879066 0.00053202276 -0.00056233703 -384.48845 0 194600 -384.48845 -384.48845 3.7596371e-06 3.0010885e-06 5.1380314e-06 3.1397915e-06 -384.48845 0 194700 -384.48845 -384.48845 2.7049572e-07 4.4324181e-07 2.3383146e-07 1.3441389e-07 -384.48845 0 194773 -384.48845 -384.48845 1.9092309e-08 1.6236372e-08 1.9124755e-08 2.1915801e-08 -384.48845 0 Loop time of 1.45217 on 1 procs for 1123 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.48835625 -384.488449816 -384.488449816 Force two-norm initial, final = 0.109618 2.77182e-11 Force max component initial, final = 0.0975694 1.6948e-11 Final line search alpha, max atom move = 1 1.6948e-11 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2429 | 1.2429 | 1.2429 | 0.0 | 85.59 Neigh | 0.021266 | 0.021266 | 0.021266 | 0.0 | 1.46 Comm | 0.051125 | 0.051125 | 0.051125 | 0.0 | 3.52 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.0013471 | 0.0013471 | 0.0013471 | 0.0 | 0.09 Other | | 0.1353 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 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 : 194773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194773 -384.50612 -384.50612 -81.330591 44.628698 -27.47242 -261.14805 -384.50612 0 194800 -384.50646 -384.50646 2.1516249 5.4551853 2.6955302 -1.6958408 -384.50646 0 194900 -384.50649 -384.50649 1.0180405 3.5581073 0.47477145 -0.97875735 -384.50649 0 195000 -384.50649 -384.50649 -0.56557438 -0.37786781 -0.91614998 -0.40270536 -384.50649 0 195100 -384.50649 -384.50649 0.15869768 0.25711827 0.31614328 -0.097168504 -384.50649 0 195200 -384.50649 -384.50649 -0.024472533 -0.018445012 -0.033583073 -0.021389512 -384.50649 0 195300 -384.50649 -384.50649 -0.0044549639 -0.0059917908 -0.003490388 -0.0038827128 -384.50649 0 195400 -384.50649 -384.50649 -0.00062627631 -0.0011142904 -0.00041198802 -0.00035255051 -384.50649 0 195500 -384.50649 -384.50649 -5.922606e-05 0.00049461265 -0.00050306965 -0.00016922118 -384.50649 0 195600 -384.50649 -384.50649 7.0932354e-09 -2.4739187e-08 8.6293773e-10 4.5155956e-08 -384.50649 0 195629 -384.50649 -384.50649 5.742017e-09 -2.0241033e-09 1.727411e-08 1.9760445e-09 -384.50649 0 Loop time of 1.18518 on 1 procs for 856 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 = -384.506118567 -384.506490194 -384.506490194 Force two-norm initial, final = 0.215602 1.43836e-11 Force max component initial, final = 0.201939 1.33566e-11 Final line search alpha, max atom move = 1 1.33566e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0206 | 1.0206 | 1.0206 | 0.0 | 86.11 Neigh | 0.0221 | 0.0221 | 0.0221 | 0.0 | 1.86 Comm | 0.04113 | 0.04113 | 0.04113 | 0.0 | 3.47 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.09 Other | | 0.1002 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 195629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195629 -384.53139 -384.53139 -128.08594 41.519164 -25.111439 -400.66553 -384.53139 0 195700 -384.53219 -384.53219 -30.706692 -28.97491 -29.445132 -33.700034 -384.53219 0 195800 -384.53222 -384.53222 -5.3044044 0.31943828 0.58800697 -16.820658 -384.53222 0 195900 -384.53223 -384.53223 -1.4196223 0.27985543 0.36246018 -4.9011824 -384.53223 0 196000 -384.53223 -384.53223 -0.2545541 4.0223267 -1.733655 -3.052334 -384.53223 0 196100 -384.53223 -384.53223 0.43737911 0.86277127 0.41543927 0.033926807 -384.53223 0 196200 -384.53223 -384.53223 0.11884609 0.21328216 0.082779399 0.060476703 -384.53223 0 196300 -384.53223 -384.53223 0.16563638 0.18160459 0.33133422 -0.016029671 -384.53223 0 196400 -384.53223 -384.53223 0.011865948 0.0066247784 0.014490501 0.014482564 -384.53223 0 196406 -384.53223 -384.53223 0.03155502 0.019993025 0.048342751 0.026329285 -384.53223 0 Loop time of 1.20721 on 1 procs for 777 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 = -384.5313877 -384.532230715 -384.532230715 Force two-norm initial, final = 0.325698 5.15245e-05 Force max component initial, final = 0.309791 3.73725e-05 Final line search alpha, max atom move = 1 3.73725e-05 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89736 | 0.89736 | 0.89736 | 0.0 | 74.33 Neigh | 0.16469 | 0.16469 | 0.16469 | 0.0 | 13.64 Comm | 0.04807 | 0.04807 | 0.04807 | 0.0 | 3.98 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.08 Other | | 0.09596 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 242 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196406 -384.56405 -384.56405 -171.35239 46.112652 -22.680728 -537.48908 -384.56405 0 196500 -384.56549 -384.56549 16.237159 0.077484462 -5.0265758 53.660567 -384.56549 0 196600 -384.56553 -384.56553 4.2601763 -0.2562751 -1.1537022 14.190506 -384.56553 0 196700 -384.56553 -384.56553 0.6489612 -0.016160696 -0.24887524 2.2119195 -384.56553 0 196800 -384.56553 -384.56553 0.15255658 0.043756623 0.27990054 0.13401257 -384.56553 0 196900 -384.56553 -384.56553 -0.059297728 -0.21670227 0.16346026 -0.12465117 -384.56553 0 197000 -384.56553 -384.56553 0.057987007 -0.12974269 0.089906545 0.21379717 -384.56553 0 197100 -384.56553 -384.56553 -0.13571897 -0.12548495 -0.0044913884 -0.27718059 -384.56553 0 197200 -384.56553 -384.56553 0.00050046622 0.0013748638 -0.00052717187 0.00065370677 -384.56553 0 197300 -384.56553 -384.56553 0.0012138459 0.0023895127 0.00052280282 0.00072922205 -384.56553 0 197400 -384.56553 -384.56553 -0.00013813058 -0.00012145167 -6.0523129e-05 -0.00023241694 -384.56553 0 197500 -384.56553 -384.56553 7.4838918e-07 8.1910005e-07 8.4275495e-07 5.8331254e-07 -384.56553 0 197542 -384.56553 -384.56553 -7.6418657e-09 -1.2722754e-08 -3.1117057e-09 -7.0911377e-09 -384.56553 0 Loop time of 1.51498 on 1 procs for 1136 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 = -384.56405184 -384.565531307 -384.565531307 Force two-norm initial, final = 0.434732 1.44896e-11 Force max component initial, final = 0.415509 9.83228e-12 Final line search alpha, max atom move = 1 9.83228e-12 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.191 | 1.191 | 1.191 | 0.0 | 78.62 Neigh | 0.14304 | 0.14304 | 0.14304 | 0.0 | 9.44 Comm | 0.048587 | 0.048587 | 0.048587 | 0.0 | 3.21 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.0013158 | 0.0013158 | 0.0013158 | 0.0 | 0.09 Other | | 0.1308 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 248 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197542 -384.60458 -384.60458 -209.43469 56.1144 -23.077399 -661.34107 -384.60458 0 197600 -384.60673 -384.60673 -11.608909 -32.35109 6.9303737 -9.4060098 -384.60673 0 197700 -384.6068 -384.6068 0.26125689 -3.6982435 2.1208441 2.3611702 -384.6068 0 197800 -384.6068 -384.6068 -0.15511124 -0.11289567 -0.17389299 -0.17854507 -384.6068 0 197900 -384.6068 -384.6068 -0.033726367 0.11157849 -0.078019215 -0.13473837 -384.6068 0 198000 -384.6068 -384.6068 -0.13542641 -0.26062913 -0.26400974 0.11835962 -384.6068 0 198100 -384.6068 -384.6068 -0.12383945 -0.1557209 -0.25641167 0.040614216 -384.6068 0 198200 -384.6068 -384.6068 -0.028702696 -0.021386168 -0.060706361 -0.0040155589 -384.6068 0 198300 -384.6068 -384.6068 0.0041466732 0.0052830135 0.0071848653 -2.7859023e-05 -384.6068 0 198400 -384.6068 -384.6068 0.00026546796 0.0012106874 -0.00045842603 4.4142523e-05 -384.6068 0 198500 -384.6068 -384.6068 -1.345105e-07 7.4754209e-07 1.3319963e-06 -2.4830699e-06 -384.6068 0 198600 -384.6068 -384.6068 -3.1082723e-08 1.8441824e-07 1.2411139e-07 -4.0177779e-07 -384.6068 0 198700 -384.6068 -384.6068 5.3948777e-10 9.828519e-10 -1.5561306e-09 2.191742e-09 -384.6068 0 198720 -384.6068 -384.6068 5.0785769e-09 6.2476651e-09 2.9995927e-09 5.9884728e-09 -384.6068 0 Loop time of 1.51572 on 1 procs for 1178 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 = -384.604577676 -384.60680492 -384.60680492 Force two-norm initial, final = 0.534337 8.40138e-12 Force max component initial, final = 0.511138 4.8268e-12 Final line search alpha, max atom move = 1 4.8268e-12 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2733 | 1.2733 | 1.2733 | 0.0 | 84.01 Neigh | 0.0542 | 0.0542 | 0.0542 | 0.0 | 3.58 Comm | 0.045114 | 0.045114 | 0.045114 | 0.0 | 2.98 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.02 Modify | 0.0014074 | 0.0014074 | 0.0014074 | 0.0 | 0.09 Other | | 0.1414 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198720 -384.65344 -384.65344 -238.06536 69.119667 -21.132907 -762.18284 -384.65344 0 198800 -384.65647 -384.65647 11.555025 15.888793 6.1477507 12.628529 -384.65647 0 198900 -384.6565 -384.6565 -0.20395135 0.30936905 -0.12009126 -0.80113184 -384.6565 0 199000 -384.6565 -384.6565 -0.26572929 -0.74923989 -0.016595191 -0.031352796 -384.6565 0 199100 -384.6565 -384.6565 0.019308101 0.055706814 0.0026387964 -0.00042130805 -384.6565 0 199200 -384.6565 -384.6565 0.016369687 0.012078241 0.008972032 0.028058787 -384.6565 0 199300 -384.6565 -384.6565 0.0064946188 0.011269772 0.0046613538 0.0035527309 -384.6565 0 199400 -384.6565 -384.6565 0.0014400015 0.0010631512 0.0035192789 -0.00026242551 -384.6565 0 199500 -384.6565 -384.6565 3.4574959e-05 1.5585344e-05 3.3455723e-05 5.468381e-05 -384.6565 0 199600 -384.6565 -384.6565 2.4527293e-07 -4.6910632e-07 -9.3917306e-07 2.1440982e-06 -384.6565 0 199700 -384.6565 -384.6565 -1.1799159e-09 1.6818571e-08 -8.9587687e-09 -1.139955e-08 -384.6565 0 199740 -384.6565 -384.6565 -2.6268976e-08 -9.5142529e-09 -3.6011749e-08 -3.3280926e-08 -384.6565 0 Loop time of 1.53648 on 1 procs for 1020 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 = -384.653437526 -384.656504432 -384.656504432 Force two-norm initial, final = 0.616825 3.93979e-11 Force max component initial, final = 0.588914 2.78167e-11 Final line search alpha, max atom move = 1 2.78167e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1883 | 1.1883 | 1.1883 | 0.0 | 77.34 Neigh | 0.12595 | 0.12595 | 0.12595 | 0.0 | 8.20 Comm | 0.040401 | 0.040401 | 0.040401 | 0.0 | 2.63 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0012438 | 0.0012438 | 0.0012438 | 0.0 | 0.08 Other | | 0.1804 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 126 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199740 -384.71052 -384.71052 -264.73459 66.977673 -24.440757 -836.74068 -384.71052 0 199800 -384.7142 -384.7142 16.493749 24.886562 63.534437 -38.939751 -384.7142 0 199900 -384.71432 -384.71432 6.2048783 4.3668709 6.2413236 8.0064406 -384.71432 0 200000 -384.71432 -384.71432 -0.34931585 -0.50362291 -0.17222652 -0.37209813 -384.71432 0 200100 -384.71432 -384.71432 -1.1116727 -1.6496022 -0.75353507 -0.93188066 -384.71432 0 200200 -384.71432 -384.71432 -0.36125824 -0.26922447 -0.091625396 -0.72292485 -384.71432 0 200300 -384.71432 -384.71432 -0.024760111 -0.0010817623 -0.05376801 -0.019430562 -384.71432 0 200400 -384.71432 -384.71432 -0.0077464833 -0.02015274 -0.012908262 0.0098215529 -384.71432 0 200500 -384.71432 -384.71432 -0.0016690714 -0.0012358575 -0.0021269356 -0.0016444211 -384.71432 0 200528 -384.71432 -384.71432 -0.00026625301 0.0013826923 -0.0016223692 -0.00055908219 -384.71432 0 Loop time of 1.09088 on 1 procs for 788 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 = -384.710520601 -384.714322406 -384.714322406 Force two-norm initial, final = 0.678116 1.70963e-06 Force max component initial, final = 0.64632 1.25276e-06 Final line search alpha, max atom move = 1 1.25276e-06 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85483 | 0.85483 | 0.85483 | 0.0 | 78.36 Neigh | 0.096726 | 0.096726 | 0.096726 | 0.0 | 8.87 Comm | 0.03337 | 0.03337 | 0.03337 | 0.0 | 3.06 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.09 Other | | 0.1048 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200528 -384.77461 -384.77461 -282.08123 54.699061 -23.342593 -877.60015 -384.77461 0 200600 -384.77885 -384.77885 25.984046 34.846627 15.340743 27.764767 -384.77885 0 200700 -384.77895 -384.77895 -1.0838434 1.4359645 -1.5398313 -3.1476633 -384.77895 0 200800 -384.77896 -384.77896 0.084640775 -0.87410501 0.44725867 0.68076867 -384.77896 0 200900 -384.77896 -384.77896 -0.24812205 -0.43161773 -0.15865685 -0.15409158 -384.77896 0 201000 -384.77896 -384.77896 -0.030765777 -0.009879976 -0.046487844 -0.035929511 -384.77896 0 201100 -384.77896 -384.77896 -0.00042785714 -0.00086331865 0.00062976847 -0.0010500213 -384.77896 0 201200 -384.77896 -384.77896 -6.3109352e-06 5.6399884e-06 -1.9376622e-05 -5.1961723e-06 -384.77896 0 201300 -384.77896 -384.77896 1.6294037e-08 -1.3411819e-08 1.6744144e-10 6.212649e-08 -384.77896 0 201326 -384.77896 -384.77896 -9.4983531e-08 -5.5114971e-08 -8.5911827e-08 -1.439238e-07 -384.77896 0 Loop time of 1.23169 on 1 procs for 798 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 = -384.774608194 -384.778957269 -384.778957269 Force two-norm initial, final = 0.712546 1.3673e-10 Force max component initial, final = 0.677654 1.11154e-10 Final line search alpha, max atom move = 1 1.11154e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.023 | 1.023 | 1.023 | 0.0 | 83.06 Neigh | 0.061486 | 0.061486 | 0.061486 | 0.0 | 4.99 Comm | 0.030934 | 0.030934 | 0.030934 | 0.0 | 2.51 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.07 Other | | 0.1151 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201326 -384.84337 -384.84337 -281.18678 42.027177 -10.659829 -874.92769 -384.84337 0 201400 -384.84789 -384.84789 -79.496767 -60.257975 -132.55784 -45.674485 -384.84789 0 201500 -384.84798 -384.84798 -1.5925575 -2.503369 -3.1540762 0.87977255 -384.84798 0 201600 -384.84798 -384.84798 -0.88154188 -0.17687081 -1.2057535 -1.2620014 -384.84798 0 201700 -384.84798 -384.84798 0.095893771 0.057206988 0.052378979 0.17809535 -384.84798 0 201800 -384.84798 -384.84798 0.052317342 0.048024328 0.056559494 0.052368205 -384.84798 0 201900 -384.84798 -384.84798 0.051656421 0.088431343 0.024919589 0.041618331 -384.84798 0 202000 -384.84798 -384.84798 0.025307273 0.0036428083 0.034995628 0.037283381 -384.84798 0 202100 -384.84798 -384.84798 -0.0074333535 -0.014140888 -0.0041442845 -0.0040148885 -384.84798 0 202200 -384.84798 -384.84798 -7.4109092e-05 -2.7140181e-05 -7.8398797e-05 -0.0001167883 -384.84798 0 202300 -384.84798 -384.84798 -3.5052286e-06 -1.8023147e-06 -2.7011033e-06 -6.0122678e-06 -384.84798 0 202400 -384.84798 -384.84798 3.9176073e-08 -1.9240154e-07 -2.9678086e-07 6.0671061e-07 -384.84798 0 202436 -384.84798 -384.84798 3.1416988e-08 2.769856e-08 1.9598628e-08 4.6953777e-08 -384.84798 0 Loop time of 1.33091 on 1 procs for 1110 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 = -384.843373172 -384.847982145 -384.847982145 Force two-norm initial, final = 0.712141 4.54864e-11 Force max component initial, final = 0.67536 3.62514e-11 Final line search alpha, max atom move = 1 3.62514e-11 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1262 | 1.1262 | 1.1262 | 0.0 | 84.62 Neigh | 0.05238 | 0.05238 | 0.05238 | 0.0 | 3.94 Comm | 0.038765 | 0.038765 | 0.038765 | 0.0 | 2.91 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.08 Other | | 0.1123 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202436 -384.91329 -384.91329 -269.22497 21.711945 10.662113 -840.04897 -384.91329 0 202500 -384.91768 -384.91768 -39.799958 -40.32215 -37.9738 -41.103924 -384.91768 0 202600 -384.91778 -384.91778 -2.8083404 0.11997076 -4.4161407 -4.1288511 -384.91778 0 202700 -384.91778 -384.91778 0.1593831 0.38739439 0.25402625 -0.16327135 -384.91778 0 202800 -384.91778 -384.91778 0.11114779 -0.0052073357 0.027177862 0.31147285 -384.91778 0 202879 -384.91778 -384.91778 -0.021822778 -0.025087274 -0.029441856 -0.010939203 -384.91778 0 Loop time of 0.592874 on 1 procs for 443 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 = -384.913290121 -384.917778705 -384.917778705 Force two-norm initial, final = 0.685272 3.33176e-05 Force max component initial, final = 0.648228 2.27116e-05 Final line search alpha, max atom move = 1 2.27116e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4682 | 0.4682 | 0.4682 | 0.0 | 78.97 Neigh | 0.038434 | 0.038434 | 0.038434 | 0.0 | 6.48 Comm | 0.017881 | 0.017881 | 0.017881 | 0.0 | 3.02 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.09 Other | | 0.06775 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202879 -384.97994 -384.97994 -242.80861 -7.9394946 42.870719 -763.35706 -384.97994 0 202900 -384.98349 -384.98349 -45.96486 -188.01352 122.97715 -72.858211 -384.98349 0 203000 -384.98381 -384.98381 -1.2581649 0.54191301 -7.9359298 3.6195222 -384.98381 0 203100 -384.98382 -384.98382 0.0066904164 -0.7039357 0.11278325 0.6112237 -384.98382 0 203200 -384.98382 -384.98382 -0.030660394 -0.046484506 -0.034119559 -0.011377118 -384.98382 0 203300 -384.98382 -384.98382 -0.018476624 -0.022517511 0.0042143974 -0.037126759 -384.98382 0 203400 -384.98382 -384.98382 0.0008679565 0.00029611843 0.0017436997 0.00056405143 -384.98382 0 203500 -384.98382 -384.98382 8.0909198e-06 7.1722386e-06 5.1033937e-06 1.1997127e-05 -384.98382 0 203600 -384.98382 -384.98382 -1.2301161e-08 8.3462562e-09 -7.585534e-08 3.0605599e-08 -384.98382 0 203650 -384.98382 -384.98382 1.0643101e-07 1.0262617e-07 1.1464621e-07 1.0202064e-07 -384.98382 0 Loop time of 0.892217 on 1 procs for 771 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 = -384.979938671 -384.983817124 -384.983817124 Force two-norm initial, final = 0.625114 1.44766e-10 Force max component initial, final = 0.588872 8.84122e-11 Final line search alpha, max atom move = 1 8.84122e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73908 | 0.73908 | 0.73908 | 0.0 | 82.84 Neigh | 0.039051 | 0.039051 | 0.039051 | 0.0 | 4.38 Comm | 0.035384 | 0.035384 | 0.035384 | 0.0 | 3.97 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.09 Other | | 0.07771 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203650 -385.03835 -385.03835 -203.00052 -48.304031 83.61199 -644.30951 -385.03835 0 203700 -385.04115 -385.04115 14.059104 14.123867 6.9055645 21.147882 -385.04115 0 203800 -385.04121 -385.04121 0.95512697 1.4257901 0.51242209 0.92716872 -385.04121 0 203900 -385.04122 -385.04122 -0.12540504 -0.56821178 -0.28703622 0.47903286 -385.04122 0 204000 -385.04122 -385.04122 0.092910292 0.16730674 0.040959793 0.070464347 -385.04122 0 204100 -385.04122 -385.04122 -0.08259086 -0.18762583 0.07043942 -0.13058617 -385.04122 0 204200 -385.04122 -385.04122 -0.025228118 -0.031092197 -0.023432967 -0.021159191 -385.04122 0 204300 -385.04122 -385.04122 0.01470063 0.026362533 0.00030687694 0.01743248 -385.04122 0 204400 -385.04122 -385.04122 -0.00049491747 0.00015011606 -0.00085467416 -0.00078019431 -385.04122 0 204427 -385.04122 -385.04122 -0.00019617788 0.0019400028 -0.00099782696 -0.0015307094 -385.04122 0 Loop time of 1.04894 on 1 procs for 777 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 = -385.038348322 -385.041215271 -385.041215271 Force two-norm initial, final = 0.533565 2.06276e-06 Force max component initial, final = 0.496907 1.49569e-06 Final line search alpha, max atom move = 1 1.49569e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89033 | 0.89033 | 0.89033 | 0.0 | 84.88 Neigh | 0.026742 | 0.026742 | 0.026742 | 0.0 | 2.55 Comm | 0.027031 | 0.027031 | 0.027031 | 0.0 | 2.58 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.08 Other | | 0.1038 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 204427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204427 -385.08379 -385.08379 -150.12653 -96.430041 127.39121 -481.34075 -385.08379 0 204500 -385.08548 -385.08548 8.0125151 7.4971687 7.5434315 8.9969449 -385.08548 0 204600 -385.08551 -385.08551 0.46801044 1.191732 0.14732048 0.064978839 -385.08551 0 204700 -385.08551 -385.08551 -0.11624417 -0.070195799 -0.16236004 -0.11617667 -385.08551 0 204800 -385.08551 -385.08551 -0.0250423 0.064188882 -0.14051344 0.0011976556 -385.08551 0 204900 -385.08551 -385.08551 0.0014244519 0.0098079059 -0.0050559633 -0.00047858681 -385.08551 0 205000 -385.08551 -385.08551 7.1659759e-05 0.00012250067 3.0713053e-05 6.1765556e-05 -385.08551 0 205013 -385.08551 -385.08551 -2.6761963e-05 4.6108354e-05 -0.00011325002 -1.314422e-05 -385.08551 0 Loop time of 0.663733 on 1 procs for 586 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 = -385.083794196 -385.085506456 -385.085506456 Force two-norm initial, final = 0.414868 9.84286e-08 Force max component initial, final = 0.371146 8.72943e-08 Final line search alpha, max atom move = 1 8.72943e-08 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55931 | 0.55931 | 0.55931 | 0.0 | 84.27 Neigh | 0.021785 | 0.021785 | 0.021785 | 0.0 | 3.28 Comm | 0.019907 | 0.019907 | 0.019907 | 0.0 | 3.00 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.09 Other | | 0.062 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22482 ave 22482 max 22482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22482 Ave neighs/atom = 193.81 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 : 205013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205013 -385.11295 -385.11295 -87.479973 -145.56489 169.27255 -286.14758 -385.11295 0 205100 -385.11362 -385.11362 -0.83215869 -2.6255333 -2.9716184 3.1006755 -385.11362 0 205200 -385.11362 -385.11362 0.86579158 0.018668843 1.3193662 1.2593396 -385.11362 0 205300 -385.11362 -385.11362 -0.3976199 -0.15995462 -0.39317716 -0.63972791 -385.11362 0 205400 -385.11362 -385.11362 0.14861989 0.095354927 0.1421739 0.20833084 -385.11362 0 205500 -385.11362 -385.11362 0.18310674 0.21187601 0.12311904 0.21432516 -385.11362 0 205600 -385.11362 -385.11362 0.019578444 0.010813807 0.054812122 -0.006890595 -385.11362 0 205700 -385.11362 -385.11362 0.010839071 0.011431463 0.013849554 0.007236197 -385.11362 0 205800 -385.11362 -385.11362 -0.00068441064 -0.00063134795 0.00033727238 -0.0017591564 -385.11362 0 205900 -385.11362 -385.11362 -0.0003643076 -0.00018879958 -0.00058284333 -0.00032127988 -385.11362 0 206000 -385.11362 -385.11362 -4.1648739e-05 -5.7721339e-05 -3.0369781e-05 -3.6855096e-05 -385.11362 0 206100 -385.11362 -385.11362 -2.982186e-08 -3.1493906e-08 -1.0070882e-07 4.2737149e-08 -385.11362 0 206165 -385.11362 -385.11362 2.4661843e-09 2.8465527e-09 -2.6735763e-09 7.2255767e-09 -385.11362 0 Loop time of 1.41379 on 1 procs for 1152 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.112948288 -385.113623597 -385.113623597 Force two-norm initial, final = 0.293172 6.81438e-12 Force max component initial, final = 0.220605 5.57123e-12 Final line search alpha, max atom move = 1 5.57123e-12 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2169 | 1.2169 | 1.2169 | 0.0 | 86.08 Neigh | 0.019168 | 0.019168 | 0.019168 | 0.0 | 1.36 Comm | 0.038202 | 0.038202 | 0.038202 | 0.0 | 2.70 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.001308 | 0.001308 | 0.001308 | 0.0 | 0.09 Other | | 0.1379 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22474 ave 22474 max 22474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22474 Ave neighs/atom = 193.741 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 : 206165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206165 -385.12469 -385.12469 -25.009342 -189.44434 204.01553 -89.599221 -385.12469 0 206200 -385.12482 -385.12482 3.7168111 4.302163 1.797719 5.0505512 -385.12482 0 206300 -385.12482 -385.12482 0.43310823 0.032801629 0.59540261 0.67112046 -385.12482 0 206400 -385.12482 -385.12482 -0.54854096 -0.48407131 -0.78001002 -0.38154156 -385.12482 0 206500 -385.12482 -385.12482 -0.29131863 -0.54059171 -0.15242565 -0.18093853 -385.12482 0 206600 -385.12482 -385.12482 0.043549364 0.029373098 0.040107148 0.061167845 -385.12482 0 206673 -385.12482 -385.12482 -0.0029255908 -0.020537391 -0.0078277991 0.019588418 -385.12482 0 Loop time of 0.556985 on 1 procs for 508 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.124685119 -385.124824012 -385.124824012 Force two-norm initial, final = 0.22829 2.39291e-05 Force max component initial, final = 0.157272 1.58351e-05 Final line search alpha, max atom move = 1 1.58351e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4751 | 0.4751 | 0.4751 | 0.0 | 85.30 Neigh | 0.016206 | 0.016206 | 0.016206 | 0.0 | 2.91 Comm | 0.01558 | 0.01558 | 0.01558 | 0.0 | 2.80 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.09 Other | | 0.04951 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 206673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206673 -385.12071 -385.12071 26.053558 -224.9081 224.03588 79.032898 -385.12071 0 206700 -385.1208 -385.1208 -7.4723886 -1.8982574 -14.045547 -6.4733608 -385.1208 0 206800 -385.1208 -385.1208 0.94916974 -0.2752981 1.1306857 1.9921216 -385.1208 0 206900 -385.1208 -385.1208 0.80861381 0.64834354 1.466377 0.31112086 -385.1208 0 207000 -385.1208 -385.1208 -0.11758142 -0.16329654 -0.10259637 -0.086851357 -385.1208 0 207100 -385.1208 -385.1208 -0.0088807416 -0.0047059546 -0.013402786 -0.0085334839 -385.1208 0 207200 -385.1208 -385.1208 -4.9962796e-05 -4.6318561e-05 -4.1302545e-05 -6.2267281e-05 -385.1208 0 207300 -385.1208 -385.1208 -1.1449679e-06 3.5686058e-06 8.0877694e-06 -1.5091279e-05 -385.1208 0 207400 -385.1208 -385.1208 -1.6005718e-07 -5.2272532e-07 -3.2795169e-07 3.7050546e-07 -385.1208 0 207445 -385.1208 -385.1208 -7.6489761e-09 -2.9269253e-08 3.3648834e-08 -2.7326509e-08 -385.1208 0 Loop time of 0.83721 on 1 procs for 772 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 = -385.120706093 -385.120800073 -385.120800073 Force two-norm initial, final = 0.25307 4.43432e-11 Force max component initial, final = 0.173373 2.59322e-11 Final line search alpha, max atom move = 1 2.59322e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72796 | 0.72796 | 0.72796 | 0.0 | 86.95 Neigh | 0.0065441 | 0.0065441 | 0.0065441 | 0.0 | 0.78 Comm | 0.024118 | 0.024118 | 0.024118 | 0.0 | 2.88 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.10 Other | | 0.07756 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22482 ave 22482 max 22482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22482 Ave neighs/atom = 193.81 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 : 207445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207445 -385.10051 -385.10051 59.372541 6.9029285 -37.252038 208.46673 -385.10051 0 207500 -385.10084 -385.10084 -4.4878547 4.2852231 -7.9679778 -9.7808093 -385.10084 0 207600 -385.10085 -385.10085 0.76185685 0.11608432 0.25516368 1.9143225 -385.10085 0 207700 -385.10085 -385.10085 -0.066926495 -0.30346964 0.39773991 -0.29504975 -385.10085 0 207800 -385.10085 -385.10085 -0.004614583 0.010602145 0.046871764 -0.071317658 -385.10085 0 207900 -385.10085 -385.10085 0.004271326 0.0054796642 0.002711167 0.0046231469 -385.10085 0 207946 -385.10085 -385.10085 0.00036759328 0.0018468937 -0.00012401051 -0.00062010338 -385.10085 0 Loop time of 0.554927 on 1 procs for 501 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 = -385.100514665 -385.100846059 -385.100846059 Force two-norm initial, final = 0.175548 3.05655e-06 Force max component initial, final = 0.160704 1.42384e-06 Final line search alpha, max atom move = 1 1.42384e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47177 | 0.47177 | 0.47177 | 0.0 | 85.01 Neigh | 0.015072 | 0.015072 | 0.015072 | 0.0 | 2.72 Comm | 0.01674 | 0.01674 | 0.01674 | 0.0 | 3.02 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.10 Other | | 0.0507 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22494 ave 22494 max 22494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22494 Ave neighs/atom = 193.914 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 : 207946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207946 -385.08107 -385.08107 72.139879 -241.36097 213.16133 244.61929 -385.08107 0 208000 -385.08149 -385.08149 -0.83575969 -6.7157361 -4.1912952 8.3997523 -385.08149 0 208100 -385.0815 -385.0815 -1.480764 -3.705324 -0.53753008 -0.19943793 -385.0815 0 208200 -385.0815 -385.0815 -0.018168799 -0.16353948 0.024296427 0.084736656 -385.0815 0 208300 -385.0815 -385.0815 -0.18923972 -0.17011593 -0.17410785 -0.22349539 -385.0815 0 208362 -385.0815 -385.0815 0.048889243 0.061200505 0.029397296 0.056069927 -385.0815 0 Loop time of 0.500346 on 1 procs for 416 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 = -385.081072915 -385.081502586 -385.081502586 Force two-norm initial, final = 0.318814 7.91523e-05 Force max component initial, final = 0.188583 4.71997e-05 Final line search alpha, max atom move = 1 4.71997e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41622 | 0.41622 | 0.41622 | 0.0 | 83.19 Neigh | 0.018012 | 0.018012 | 0.018012 | 0.0 | 3.60 Comm | 0.013749 | 0.013749 | 0.013749 | 0.0 | 2.75 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.09 Other | | 0.05183 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22490 ave 22490 max 22490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22490 Ave neighs/atom = 193.879 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 : 208362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208362 -385.05435 -385.05435 87.062239 -245.40992 204.98739 301.60925 -385.05435 0 208400 -385.05499 -385.05499 -4.4534838 0.91626163 -4.9027883 -9.3739246 -385.05499 0 208500 -385.05501 -385.05501 -0.04250883 1.6908082 -0.37085485 -1.4474798 -385.05501 0 208600 -385.05502 -385.05502 0.093828797 0.036218444 -0.40587887 0.65114682 -385.05502 0 208700 -385.05502 -385.05502 0.19971266 0.16815589 0.1039493 0.32703279 -385.05502 0 208800 -385.05502 -385.05502 0.096080803 0.082328714 0.09780065 0.10811304 -385.05502 0 208900 -385.05502 -385.05502 0.0037086725 0.0057657574 -0.0021051562 0.0074654162 -385.05502 0 209000 -385.05502 -385.05502 0.00043931651 0.00023338298 1.435616e-05 0.0010702104 -385.05502 0 209100 -385.05502 -385.05502 4.6182492e-05 6.2823133e-05 0.00010213247 -2.6408127e-05 -385.05502 0 209200 -385.05502 -385.05502 7.1596324e-08 -8.0864454e-09 6.2824992e-07 -4.0537451e-07 -385.05502 0 209281 -385.05502 -385.05502 8.6127015e-09 1.3191761e-08 6.1686429e-09 6.4777003e-09 -385.05502 0 Loop time of 1.02701 on 1 procs for 919 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 = -385.054352918 -385.055015286 -385.055015286 Force two-norm initial, final = 0.350053 1.24609e-11 Force max component initial, final = 0.232534 1.01747e-11 Final line search alpha, max atom move = 1 1.01747e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88842 | 0.88842 | 0.88842 | 0.0 | 86.51 Neigh | 0.021635 | 0.021635 | 0.021635 | 0.0 | 2.11 Comm | 0.028613 | 0.028613 | 0.028613 | 0.0 | 2.79 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.09 Other | | 0.08721 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209281 -385.02439 -385.02439 99.323424 -212.9336 186.71602 324.18785 -385.02439 0 209300 -385.02507 -385.02507 17.372007 30.547466 -6.1800582 27.748613 -385.02507 0 209400 -385.02515 -385.02515 -4.3306155 -3.2859415 -2.9602261 -6.7456789 -385.02515 0 209500 -385.02515 -385.02515 1.0706492 0.92351003 0.92346115 1.3649764 -385.02515 0 209600 -385.02515 -385.02515 0.21345079 0.27389788 0.29312598 0.073328506 -385.02515 0 209700 -385.02515 -385.02515 0.0059412851 0.0054782914 0.0068066883 0.0055388756 -385.02515 0 209800 -385.02515 -385.02515 2.764414e-06 2.0593422e-05 -2.5437161e-06 -9.7564643e-06 -385.02515 0 209900 -385.02515 -385.02515 2.3183083e-08 9.865645e-08 8.109186e-08 -1.1019906e-07 -385.02515 0 210000 -385.02515 -385.02515 1.886856e-08 2.3846932e-08 3.3513786e-08 -7.5503824e-10 -385.02515 0 210012 -385.02515 -385.02515 1.1709084e-09 -1.8975539e-09 -7.8301178e-10 6.1932909e-09 -385.02515 0 Loop time of 0.729498 on 1 procs for 731 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 = -385.024387422 -385.025148224 -385.025148224 Force two-norm initial, final = 0.345606 9.19471e-12 Force max component initial, final = 0.249965 4.77487e-12 Final line search alpha, max atom move = 1 4.77487e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62316 | 0.62316 | 0.62316 | 0.0 | 85.42 Neigh | 0.020908 | 0.020908 | 0.020908 | 0.0 | 2.87 Comm | 0.021434 | 0.021434 | 0.021434 | 0.0 | 2.94 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.10 Other | | 0.06313 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 210012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210012 -384.99437 -384.99437 118.18273 -139.35943 162.76714 331.14047 -384.99437 0 210100 -384.99509 -384.99509 1.9778192 2.2871337 0.34929066 3.2970334 -384.99509 0 210200 -384.9951 -384.9951 0.019928696 -0.26982898 -0.39550325 0.72511832 -384.9951 0 210300 -384.9951 -384.9951 0.0094054475 0.17919539 0.016910588 -0.16788964 -384.9951 0 210400 -384.9951 -384.9951 -0.0003545998 -0.00082435608 -2.3849707e-05 -0.00021559361 -384.9951 0 210500 -384.9951 -384.9951 -0.00057680397 -0.00052439288 -0.0010528945 -0.0001531245 -384.9951 0 210600 -384.9951 -384.9951 -1.1797344e-05 -1.3566755e-05 -9.3903532e-06 -1.2434924e-05 -384.9951 0 210700 -384.9951 -384.9951 -2.5934628e-06 -5.1403056e-06 -4.3983178e-06 1.758235e-06 -384.9951 0 210800 -384.9951 -384.9951 -1.4494025e-08 -1.8143995e-08 -1.0304867e-08 -1.5033213e-08 -384.9951 0 210819 -384.9951 -384.9951 -2.917773e-10 6.1929207e-09 -6.8825316e-09 -1.8572104e-10 -384.9951 0 Loop time of 0.825384 on 1 procs for 807 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 = -384.994371633 -384.995099712 -384.995099712 Force two-norm initial, final = 0.318696 8.64385e-12 Force max component initial, final = 0.255353 5.30736e-12 Final line search alpha, max atom move = 1 5.30736e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70835 | 0.70835 | 0.70835 | 0.0 | 85.82 Neigh | 0.018866 | 0.018866 | 0.018866 | 0.0 | 2.29 Comm | 0.024342 | 0.024342 | 0.024342 | 0.0 | 2.95 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.10 Other | | 0.07286 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 210819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210819 -384.96689 -384.96689 138.77443 -48.099882 136.71636 327.70681 -384.96689 0 210900 -384.96751 -384.96751 8.3288917 8.8198383 -6.1110512 22.277888 -384.96751 0 211000 -384.96751 -384.96751 1.2988659 0.36817002 0.79711042 2.7313173 -384.96751 0 211100 -384.96751 -384.96751 -1.1187574 -1.5216548 -1.0496871 -0.78493041 -384.96751 0 211200 -384.96751 -384.96751 -0.15306167 -0.15295256 -0.27447602 -0.031756435 -384.96751 0 211300 -384.96751 -384.96751 0.0036505988 0.0061607421 -0.00043781953 0.0052288738 -384.96751 0 211400 -384.96751 -384.96751 -0.0094931061 -0.012914414 -0.01110482 -0.0044600845 -384.96751 0 211421 -384.96751 -384.96751 0.0026822425 0.0055144012 -0.00045900002 0.0029913263 -384.96751 0 Loop time of 0.64471 on 1 procs for 602 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 = -384.966890959 -384.967514263 -384.967514263 Force two-norm initial, final = 0.289922 5.09869e-06 Force max component initial, final = 0.252733 4.25375e-06 Final line search alpha, max atom move = 1 4.25375e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54872 | 0.54872 | 0.54872 | 0.0 | 85.11 Neigh | 0.020351 | 0.020351 | 0.020351 | 0.0 | 3.16 Comm | 0.018973 | 0.018973 | 0.018973 | 0.0 | 2.94 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.10 Other | | 0.05591 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 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 : 211421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211421 -384.94425 -384.94425 136.67102 22.562968 102.38081 285.06929 -384.94425 0 211500 -384.94469 -384.94469 0.17513594 7.2258993 -1.6851872 -5.0153042 -384.94469 0 211600 -384.94469 -384.94469 -0.86552988 -0.96301671 -1.5018336 -0.13173934 -384.94469 0 211700 -384.94469 -384.94469 -0.098414746 -0.21337642 0.4013485 -0.48321632 -384.94469 0 211800 -384.94469 -384.94469 -0.42166222 -0.096868129 -0.5014979 -0.66662062 -384.94469 0 211900 -384.94469 -384.94469 0.058663611 0.024667639 0.088570829 0.062752366 -384.94469 0 212000 -384.94469 -384.94469 0.00093259423 -0.00014433676 0.0017913859 0.0011507335 -384.94469 0 212100 -384.94469 -384.94469 2.4932651e-05 -8.2687979e-05 5.9396982e-05 9.8088949e-05 -384.94469 0 212199 -384.94469 -384.94469 6.4129447e-09 -2.9038366e-09 1.2079019e-08 1.0063652e-08 -384.94469 0 Loop time of 0.789704 on 1 procs for 778 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 = -384.944253479 -384.944688303 -384.944688303 Force two-norm initial, final = 0.244358 3.1462e-11 Force max component initial, final = 0.21988 9.31814e-12 Final line search alpha, max atom move = 1 9.31814e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67504 | 0.67504 | 0.67504 | 0.0 | 85.48 Neigh | 0.022678 | 0.022678 | 0.022678 | 0.0 | 2.87 Comm | 0.02318 | 0.02318 | 0.02318 | 0.0 | 2.94 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.09 Other | | 0.06795 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 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 : 212199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212199 -384.92835 -384.92835 111.81799 52.164919 65.236201 218.05286 -384.92835 0 212200 -384.92836 -384.92836 -43.488643 -77.584591 -67.783677 14.90234 -384.92836 0 212300 -384.92857 -384.92857 4.9414109 7.1798019 -3.7358391 11.38027 -384.92857 0 212400 -384.92857 -384.92857 -0.1033517 0.10615836 -0.43265308 0.01643962 -384.92857 0 212500 -384.92857 -384.92857 -0.14418257 -0.20391222 -0.09444811 -0.13418739 -384.92857 0 212600 -384.92857 -384.92857 -0.00060436694 0.0015936141 0.0023546872 -0.0057614021 -384.92857 0 212700 -384.92857 -384.92857 -8.2016712e-05 -0.00035880516 0.00034383409 -0.00023107907 -384.92857 0 212800 -384.92857 -384.92857 -9.5517309e-07 1.1809721e-05 -1.0079942e-05 -4.5952984e-06 -384.92857 0 212900 -384.92857 -384.92857 -7.9076154e-08 1.9615299e-07 2.8415003e-08 -4.6179646e-07 -384.92857 0 213000 -384.92857 -384.92857 2.8635459e-08 -2.5618199e-08 3.5949879e-08 7.5574697e-08 -384.92857 0 213064 -384.92857 -384.92857 1.0383047e-08 1.197959e-08 7.1329425e-09 1.2036608e-08 -384.92857 0 Loop time of 0.862211 on 1 procs for 865 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 = -384.928350234 -384.928572292 -384.928572292 Force two-norm initial, final = 0.185974 1.4276e-11 Force max component initial, final = 0.168213 9.28537e-12 Final line search alpha, max atom move = 1 9.28537e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74633 | 0.74633 | 0.74633 | 0.0 | 86.56 Neigh | 0.015053 | 0.015053 | 0.015053 | 0.0 | 1.75 Comm | 0.024824 | 0.024824 | 0.024824 | 0.0 | 2.88 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.09 Other | | 0.07501 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213064 -384.92046 -384.92046 64.268408 40.624553 24.16484 128.01583 -384.92046 0 213100 -384.92052 -384.92052 -2.2097971 -10.528164 2.026341 1.8724316 -384.92052 0 213200 -384.92052 -384.92052 -0.66734308 0.6436546 -4.8631041 2.2174202 -384.92052 0 213300 -384.92052 -384.92052 0.16945299 0.065217822 -0.13035728 0.57349842 -384.92052 0 213400 -384.92052 -384.92052 -0.051428572 -0.14927153 -0.28073141 0.27571723 -384.92052 0 213500 -384.92052 -384.92052 0.0071429331 -0.005964849 0.00598683 0.021406818 -384.92052 0 213600 -384.92052 -384.92052 0.0033759299 0.0064465118 0.0039858535 -0.00030457571 -384.92052 0 213700 -384.92052 -384.92052 0.00065469662 0.0026071662 0.0028966262 -0.0035397025 -384.92052 0 213800 -384.92052 -384.92052 2.7062373e-05 5.796136e-05 -5.2602199e-06 2.8485978e-05 -384.92052 0 213900 -384.92052 -384.92052 -2.1418143e-08 1.549148e-07 8.1984223e-08 -3.0115345e-07 -384.92052 0 213968 -384.92052 -384.92052 -5.569979e-09 8.4869285e-09 -5.5005288e-09 -1.9696337e-08 -384.92052 0 Loop time of 0.90742 on 1 procs for 904 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 = -384.920464364 -384.920520444 -384.920520444 Force two-norm initial, final = 0.107291 2.15813e-11 Force max component initial, final = 0.0987665 1.51959e-11 Final line search alpha, max atom move = 1 1.51959e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78859 | 0.78859 | 0.78859 | 0.0 | 86.90 Neigh | 0.011587 | 0.011587 | 0.011587 | 0.0 | 1.28 Comm | 0.025999 | 0.025999 | 0.025999 | 0.0 | 2.87 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.09 Other | | 0.08022 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 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 : 213968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213968 -384.92092 -384.92092 -0.21292426 6.0753624 -20.787928 14.073793 -384.92092 0 214000 -384.92094 -384.92094 0.21529613 0.70853752 0.58700753 -0.64965667 -384.92094 0 214100 -384.92094 -384.92094 -0.65942789 0.31571282 -1.2351593 -1.0588372 -384.92094 0 214200 -384.92094 -384.92094 0.027214634 0.019318642 0.030733664 0.031591597 -384.92094 0 214300 -384.92094 -384.92094 -0.0041379271 0.0059784541 -0.0049694355 -0.0134228 -384.92094 0 214400 -384.92094 -384.92094 -2.562783e-05 -1.1772126e-05 -3.102616e-05 -3.4085205e-05 -384.92094 0 214488 -384.92094 -384.92094 6.2868092e-08 6.0877653e-08 7.9779489e-08 4.7947134e-08 -384.92094 0 Loop time of 0.541788 on 1 procs for 520 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 = -384.92092018 -384.920935799 -384.920935799 Force two-norm initial, final = 0.0250873 8.61795e-11 Force max component initial, final = 0.0160392 6.15563e-11 Final line search alpha, max atom move = 1 6.15563e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47618 | 0.47618 | 0.47618 | 0.0 | 87.89 Neigh | 0.0033915 | 0.0033915 | 0.0033915 | 0.0 | 0.63 Comm | 0.014938 | 0.014938 | 0.014938 | 0.0 | 2.76 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.10 Other | | 0.04663 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 214488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214488 -384.92909 -384.92909 -60.503876 -21.39602 -60.921314 -99.194294 -384.92909 0 214500 -384.9292 -384.9292 12.213949 0.43922383 20.300572 15.90205 -384.9292 0 214600 -384.92921 -384.92921 0.32769351 -0.28310649 1.1836499 0.082537141 -384.92921 0 214700 -384.92922 -384.92922 -1.5569519 -1.4884207 -1.5529944 -1.6294407 -384.92922 0 214800 -384.92922 -384.92922 0.16767242 0.20893938 0.11852527 0.1755526 -384.92922 0 214802 -384.92922 -384.92922 -0.015206023 -0.01532585 -0.0061940884 -0.024098132 -384.92922 0 Loop time of 0.330257 on 1 procs for 314 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 = -384.929091624 -384.929215249 -384.929215249 Force two-norm initial, final = 0.0997776 2.85746e-05 Force max component initial, final = 0.0765347 1.85929e-05 Final line search alpha, max atom move = 1 1.85929e-05 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28434 | 0.28434 | 0.28434 | 0.0 | 86.10 Neigh | 0.0072744 | 0.0072744 | 0.0072744 | 0.0 | 2.20 Comm | 0.0094948 | 0.0094948 | 0.0094948 | 0.0 | 2.87 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.10 Other | | 0.02875 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 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 : 214802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214802 -384.94381 -384.94381 -109.45133 -17.271629 -97.435734 -213.64663 -384.94381 0 214900 -384.94416 -384.94416 15.738941 17.13792 17.66396 12.414944 -384.94416 0 215000 -384.94416 -384.94416 0.73925881 0.67388538 0.3950587 1.1488323 -384.94416 0 215100 -384.94416 -384.94416 -0.0050275435 -1.2954103 0.29633477 0.98399295 -384.94416 0 215200 -384.94416 -384.94416 -0.087030466 -0.20270355 0.0050409475 -0.063428791 -384.94416 0 215300 -384.94416 -384.94416 0.0092633989 0.017238182 0.0034388386 0.0071131758 -384.94416 0 215400 -384.94416 -384.94416 -0.00027341989 0.00068099046 -0.00053887191 -0.00096237821 -384.94416 0 215500 -384.94416 -384.94416 -1.4309175e-05 -1.21616e-05 -3.4999524e-05 4.2335998e-06 -384.94416 0 215588 -384.94416 -384.94416 2.3362806e-07 2.9553201e-07 3.5291825e-07 5.2433911e-08 -384.94416 0 Loop time of 0.795635 on 1 procs for 786 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 = -384.943808266 -384.944164014 -384.944164014 Force two-norm initial, final = 0.192766 3.57816e-10 Force max component initial, final = 0.164831 2.72252e-10 Final line search alpha, max atom move = 1 2.72252e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68306 | 0.68306 | 0.68306 | 0.0 | 85.85 Neigh | 0.020267 | 0.020267 | 0.020267 | 0.0 | 2.55 Comm | 0.023077 | 0.023077 | 0.023077 | 0.0 | 2.90 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.10 Other | | 0.06834 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 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 : 215588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215588 -384.96384 -384.96384 -137.7846 25.732446 -129.14365 -309.94261 -384.96384 0 215600 -384.96438 -384.96438 74.098537 23.666908 75.365271 123.26343 -384.96438 0 215700 -384.96449 -384.96449 1.8212157 0.39857631 3.8229362 1.2421347 -384.96449 0 215800 -384.96449 -384.96449 0.64577441 -0.1626178 0.71286822 1.3870728 -384.96449 0 215900 -384.96449 -384.96449 0.52220992 1.1686252 0.57319957 -0.17519498 -384.96449 0 216000 -384.96449 -384.96449 -0.022317801 -0.019889118 0.026228365 -0.073292651 -384.96449 0 216100 -384.96449 -384.96449 0.0065172943 0.0045487091 -0.0057973784 0.020800552 -384.96449 0 216200 -384.96449 -384.96449 -0.0030183988 -0.0017519492 -0.0037797967 -0.0035234505 -384.96449 0 216300 -384.96449 -384.96449 -1.135383e-06 0.00015003029 7.1104372e-05 -0.00022454081 -384.96449 0 216400 -384.96449 -384.96449 9.9471987e-09 2.7803439e-07 4.1615259e-08 -2.8980805e-07 -384.96449 0 216421 -384.96449 -384.96449 -2.940607e-07 -2.7229729e-07 -2.9758657e-07 -3.1229826e-07 -384.96449 0 Loop time of 0.856708 on 1 procs for 833 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 = -384.963836891 -384.964493685 -384.964493685 Force two-norm initial, final = 0.272652 3.94443e-10 Force max component initial, final = 0.239096 2.40922e-10 Final line search alpha, max atom move = 1 2.40922e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7251 | 0.7251 | 0.7251 | 0.0 | 84.64 Neigh | 0.032569 | 0.032569 | 0.032569 | 0.0 | 3.80 Comm | 0.02582 | 0.02582 | 0.02582 | 0.0 | 3.01 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.10 Other | | 0.07222 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216421 -384.98788 -384.98788 -147.28823 92.557125 -159.19796 -375.22385 -384.98788 0 216500 -384.98875 -384.98875 0.33471342 1.2517891 -8.5364054 8.2887565 -384.98875 0 216600 -384.98877 -384.98877 -0.23738039 -0.40209904 -0.027535728 -0.28250641 -384.98877 0 216700 -384.98877 -384.98877 -0.13039781 -0.70250765 0.14014014 0.17117408 -384.98877 0 216800 -384.98877 -384.98877 -0.044721169 -0.10290226 -0.034568159 0.0033069076 -384.98877 0 216900 -384.98877 -384.98877 -0.0024310748 0.017261159 -0.006462877 -0.018091506 -384.98877 0 217000 -384.98877 -384.98877 -0.00026282469 -0.00040480836 0.0012452766 -0.0016289423 -384.98877 0 217100 -384.98877 -384.98877 0.00020071683 0.0008228734 0.00067832835 -0.00089905126 -384.98877 0 217200 -384.98877 -384.98877 -3.6385034e-07 -2.2763293e-07 -3.3405902e-07 -5.2985908e-07 -384.98877 0 217230 -384.98877 -384.98877 -3.1122429e-08 -3.2200387e-08 -2.9799177e-08 -3.1367721e-08 -384.98877 0 Loop time of 0.849361 on 1 procs for 809 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 = -384.987877338 -384.988766273 -384.988766273 Force two-norm initial, final = 0.335816 5.19671e-11 Force max component initial, final = 0.289407 2.48277e-11 Final line search alpha, max atom move = 1 2.48277e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72596 | 0.72596 | 0.72596 | 0.0 | 85.47 Neigh | 0.02422 | 0.02422 | 0.02422 | 0.0 | 2.85 Comm | 0.024711 | 0.024711 | 0.024711 | 0.0 | 2.91 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.09 Other | | 0.0735 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 Neighbor list builds = 51 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 : 217230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217230 -385.01385 -385.01385 -140.35691 157.27716 -184.95964 -393.38824 -385.01385 0 217300 -385.01482 -385.01482 -7.5603293 1.2589236 -7.4157363 -16.524175 -385.01482 0 217400 -385.01484 -385.01484 0.48983267 3.0139984 -0.66574695 -0.87875342 -385.01484 0 217500 -385.01484 -385.01484 0.20868601 0.98969648 0.078190266 -0.44182872 -385.01484 0 217600 -385.01484 -385.01484 -0.015231347 -0.050952187 0.072985024 -0.067726877 -385.01484 0 217700 -385.01484 -385.01484 -0.0017835338 -0.013724629 -0.0031370934 0.011511121 -385.01484 0 217800 -385.01484 -385.01484 -6.5122644e-05 -9.1833933e-05 -3.3648787e-05 -6.9885211e-05 -385.01484 0 217900 -385.01484 -385.01484 -1.1869919e-07 -3.8250823e-08 -4.4219458e-08 -2.7362729e-07 -385.01484 0 217948 -385.01484 -385.01484 -1.943894e-09 -4.2489162e-09 5.249827e-09 -6.8325928e-09 -385.01484 0 Loop time of 0.751038 on 1 procs for 718 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 = -385.013853416 -385.014844659 -385.014844659 Force two-norm initial, final = 0.369237 2.59647e-11 Force max component initial, final = 0.303367 8.63794e-12 Final line search alpha, max atom move = 1 8.63794e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63287 | 0.63287 | 0.63287 | 0.0 | 84.27 Neigh | 0.032913 | 0.032913 | 0.032913 | 0.0 | 4.38 Comm | 0.022132 | 0.022132 | 0.022132 | 0.0 | 2.95 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.09 Other | | 0.06228 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217948 -385.03861 -385.03861 -115.92313 206.32187 -203.47042 -350.62084 -385.03861 0 218000 -385.03939 -385.03939 3.8594344 6.654809 1.91774 3.0057543 -385.03939 0 218100 -385.03942 -385.03942 0.31200189 0.37258572 0.69007113 -0.12665117 -385.03942 0 218200 -385.03943 -385.03943 0.0041230238 -0.32478173 0.12924403 0.20790676 -385.03943 0 218300 -385.03943 -385.03943 0.007941619 0.13701791 -0.070373237 -0.04281982 -385.03943 0 218400 -385.03943 -385.03943 0.059820429 -0.00058116968 0.075809625 0.10423283 -385.03943 0 218500 -385.03943 -385.03943 0.0036539122 0.029393113 -0.0047707212 -0.013660655 -385.03943 0 218600 -385.03943 -385.03943 0.0042077866 0.0024886572 0.0068435986 0.0032911041 -385.03943 0 218700 -385.03943 -385.03943 0.0001235556 7.9870114e-05 0.00017647813 0.00011431857 -385.03943 0 218800 -385.03943 -385.03943 7.595983e-10 -5.8910932e-08 -8.8251678e-09 7.0014895e-08 -385.03943 0 218859 -385.03943 -385.03943 -3.5221717e-09 -4.7824718e-09 -4.7047435e-09 -1.0792998e-09 -385.03943 0 Loop time of 0.902528 on 1 procs for 911 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 = -385.038611754 -385.039425947 -385.039425947 Force two-norm initial, final = 0.361134 6.168e-12 Force max component initial, final = 0.270337 3.68572e-12 Final line search alpha, max atom move = 1 3.68572e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78 | 0.78 | 0.78 | 0.0 | 86.42 Neigh | 0.019089 | 0.019089 | 0.019089 | 0.0 | 2.12 Comm | 0.025705 | 0.025705 | 0.025705 | 0.0 | 2.85 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.10 Other | | 0.07669 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 218859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218859 -385.05758 -385.05758 -76.566891 231.36747 -212.44508 -248.62306 -385.05758 0 218900 -385.058 -385.058 9.6611169 10.207257 11.028401 7.7476932 -385.058 0 219000 -385.05803 -385.05803 -4.6101211 -3.9543356 -5.1939982 -4.6820296 -385.05803 0 219100 -385.05803 -385.05803 -2.7616309 -4.416576 -1.8555106 -2.012806 -385.05803 0 219200 -385.05803 -385.05803 0.54246746 1.3258906 0.15779031 0.14372149 -385.05803 0 219300 -385.05803 -385.05803 -0.0065686294 -0.050500964 0.075553284 -0.044758209 -385.05803 0 219400 -385.05803 -385.05803 0.0065068205 0.010540823 -3.1980396e-05 0.0090116188 -385.05803 0 219500 -385.05803 -385.05803 0.00014885232 -0.00015176894 0.00058545604 1.2869874e-05 -385.05803 0 219600 -385.05803 -385.05803 1.2914692e-05 -2.8816047e-05 6.9675257e-05 -2.1151332e-06 -385.05803 0 219700 -385.05803 -385.05803 2.6304763e-09 -4.0420629e-08 -6.2981468e-08 1.1129353e-07 -385.05803 0 219780 -385.05803 -385.05803 4.2698009e-10 -6.3114842e-09 6.853778e-09 7.3864641e-10 -385.05803 0 Loop time of 0.948483 on 1 procs for 921 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 = -385.057582407 -385.058032645 -385.058032645 Force two-norm initial, final = 0.31529 9.25949e-12 Force max component initial, final = 0.191667 5.28442e-12 Final line search alpha, max atom move = 1 5.28442e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81815 | 0.81815 | 0.81815 | 0.0 | 86.26 Neigh | 0.021645 | 0.021645 | 0.021645 | 0.0 | 2.28 Comm | 0.026993 | 0.026993 | 0.026993 | 0.0 | 2.85 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.10 Other | | 0.08062 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 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 : 219780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219780 -385.06581 -385.06581 -16.391288 238.76639 -205.51851 -82.421741 -385.06581 0 219800 -385.06592 -385.06592 -26.439061 -5.3967503 -45.166215 -28.754218 -385.06592 0 219900 -385.06593 -385.06593 0.81005531 1.1995321 1.0890952 0.14153866 -385.06593 0 220000 -385.06593 -385.06593 0.37195153 0.26800504 0.36362001 0.48422953 -385.06593 0 220100 -385.06593 -385.06593 -0.0010072422 0.0056965457 -0.0099540826 0.0012358102 -385.06593 0 220200 -385.06593 -385.06593 3.3567111e-05 0.00032739795 0.00016992704 -0.00039662365 -385.06593 0 220300 -385.06593 -385.06593 7.2842775e-07 2.9660917e-06 -2.6162223e-07 -5.1918619e-07 -385.06593 0 220384 -385.06593 -385.06593 -5.6933339e-09 1.3619069e-08 -1.6090811e-08 -1.460826e-08 -385.06593 0 Loop time of 0.584551 on 1 procs for 604 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 = -385.065811011 -385.065933638 -385.065933638 Force two-norm initial, final = 0.252542 2.98017e-11 Force max component initial, final = 0.184051 1.24064e-11 Final line search alpha, max atom move = 1 1.24064e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51207 | 0.51207 | 0.51207 | 0.0 | 87.60 Neigh | 0.0055192 | 0.0055192 | 0.0055192 | 0.0 | 0.94 Comm | 0.016345 | 0.016345 | 0.016345 | 0.0 | 2.80 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.10 Other | | 0.04993 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22474 ave 22474 max 22474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22474 Ave neighs/atom = 193.741 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 : 220384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220384 -385.0592 -385.0592 60.052649 228.07366 -182.43228 134.51657 -385.0592 0 220400 -385.05934 -385.05934 -61.517888 -49.074765 -69.05115 -66.42775 -385.05934 0 220500 -385.05936 -385.05936 -1.2083068 -3.4743992 1.1414233 -1.2919444 -385.05936 0 220600 -385.05936 -385.05936 0.54001812 -1.4981289 1.9394251 1.1787582 -385.05936 0 220700 -385.05936 -385.05936 -0.085758745 -0.61476097 0.12820514 0.22927959 -385.05936 0 220800 -385.05936 -385.05936 5.4199032e-05 0.20543947 -0.018156367 -0.1871205 -385.05936 0 220900 -385.05936 -385.05936 -0.025938464 -0.048546616 -0.023473426 -0.0057953499 -385.05936 0 221000 -385.05936 -385.05936 -0.0018818832 -0.00077182925 -0.0028156341 -0.0020581863 -385.05936 0 221100 -385.05936 -385.05936 1.4745152e-07 8.1268953e-06 -5.8023071e-06 -1.8822337e-06 -385.05936 0 221200 -385.05936 -385.05936 5.1803177e-09 5.400138e-09 6.1766598e-09 3.9641553e-09 -385.05936 0 221205 -385.05936 -385.05936 5.2819458e-09 2.5667858e-08 -1.5853835e-08 6.0318145e-09 -385.05936 0 Loop time of 0.796718 on 1 procs for 821 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 = -385.059198309 -385.059361974 -385.059361974 Force two-norm initial, final = 0.250148 2.44274e-11 Force max component initial, final = 0.175804 1.9782e-11 Final line search alpha, max atom move = 1 1.9782e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69663 | 0.69663 | 0.69663 | 0.0 | 87.44 Neigh | 0.0099621 | 0.0099621 | 0.0099621 | 0.0 | 1.25 Comm | 0.022216 | 0.022216 | 0.022216 | 0.0 | 2.79 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.09 Other | | 0.067 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 221205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221205 -385.03593 -385.03593 141.59467 198.05527 -145.98875 372.7175 -385.03593 0 221300 -385.03674 -385.03674 1.0482767 1.8043554 -0.50039092 1.8408657 -385.03674 0 221400 -385.03675 -385.03675 -0.88222729 -0.46902059 -5.3162805 3.1386193 -385.03675 0 221500 -385.03675 -385.03675 -0.53928581 -0.2142484 -1.4782082 0.074599185 -385.03675 0 221600 -385.03675 -385.03675 -0.16194759 -0.2098899 -0.057886802 -0.21806607 -385.03675 0 221700 -385.03675 -385.03675 -0.024791163 -0.04520781 -0.060239882 0.031074204 -385.03675 0 221800 -385.03675 -385.03675 0.019951608 0.018576318 0.0087341331 0.032544373 -385.03675 0 221900 -385.03675 -385.03675 -0.0019343281 0.00088379191 0.00051676338 -0.0072035395 -385.03675 0 221926 -385.03675 -385.03675 0.0012974451 -0.0015476262 0.0027525718 0.0026873898 -385.03675 0 Loop time of 0.73396 on 1 procs for 721 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 = -385.035926751 -385.036746085 -385.036746085 Force two-norm initial, final = 0.356114 4.22498e-06 Force max component initial, final = 0.287317 2.12267e-06 Final line search alpha, max atom move = 1 2.12267e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6313 | 0.6313 | 0.6313 | 0.0 | 86.01 Neigh | 0.018986 | 0.018986 | 0.018986 | 0.0 | 2.59 Comm | 0.020937 | 0.020937 | 0.020937 | 0.0 | 2.85 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.10 Other | | 0.0619 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 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 : 221926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221926 -384.99725 -384.99725 209.31477 147.16699 -103.98186 584.75918 -384.99725 0 222000 -384.9992 -384.9992 1.725252 8.7116392 0.62936856 -4.1652519 -384.9992 0 222100 -384.99924 -384.99924 3.7991129 10.174809 5.5351537 -4.3126241 -384.99924 0 222200 -384.99925 -384.99925 0.11983376 0.39974717 -0.35690664 0.31666075 -384.99925 0 222300 -384.99925 -384.99925 0.56632653 0.32182909 0.78563399 0.5915165 -384.99925 0 222400 -384.99925 -384.99925 -0.073504335 0.0078677366 -0.1159803 -0.11240045 -384.99925 0 222500 -384.99925 -384.99925 1.0393507e-05 -0.0013133161 -0.00017808067 0.0015225773 -384.99925 0 222600 -384.99925 -384.99925 4.9886021e-05 6.707781e-05 -4.5855899e-06 8.7165843e-05 -384.99925 0 222700 -384.99925 -384.99925 -1.5588461e-08 -1.3991405e-07 -9.169485e-08 1.8484352e-07 -384.99925 0 222745 -384.99925 -384.99925 -4.29271e-09 -5.5824629e-10 4.3299164e-10 -1.2752875e-08 -384.99925 0 Loop time of 0.82565 on 1 procs for 819 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 = -384.997250399 -384.999245729 -384.999245729 Force two-norm initial, final = 0.493988 1.55089e-11 Force max component initial, final = 0.450841 9.83048e-12 Final line search alpha, max atom move = 1 9.83048e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70297 | 0.70297 | 0.70297 | 0.0 | 85.14 Neigh | 0.029041 | 0.029041 | 0.029041 | 0.0 | 3.52 Comm | 0.023911 | 0.023911 | 0.023911 | 0.0 | 2.90 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.10 Other | | 0.06878 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 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 : 222745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222745 -384.94686 -384.94686 253.3347 82.641357 -64.682668 742.0454 -384.94686 0 222800 -384.94993 -384.94993 32.403102 19.976324 57.95141 19.281572 -384.94993 0 222900 -384.95003 -384.95003 3.6602423 13.011721 -1.6950923 -0.33590146 -384.95003 0 223000 -384.95003 -384.95003 -0.60660184 -1.2766766 -0.55961235 0.016483395 -384.95003 0 223100 -384.95003 -384.95003 -0.052139166 -0.042208371 -0.098384378 -0.015824748 -384.95003 0 223200 -384.95003 -384.95003 0.075864355 0.13547138 0.10760407 -0.015482386 -384.95003 0 223300 -384.95003 -384.95003 -0.031817845 0.035781974 -0.081487629 -0.049747881 -384.95003 0 223400 -384.95003 -384.95003 -0.01400694 -0.021686134 -0.0085845334 -0.011750153 -384.95003 0 223500 -384.95003 -384.95003 0.00038608828 -3.2581545e-05 -0.0032348127 0.0044256591 -384.95003 0 223600 -384.95003 -384.95003 5.4473979e-05 5.6789826e-05 0.00013312169 -2.6489579e-05 -384.95003 0 223700 -384.95003 -384.95003 0.00023966356 0.00025982392 0.00023089267 0.00022827408 -384.95003 0 223800 -384.95003 -384.95003 4.1572873e-06 2.947968e-05 -2.7727913e-05 1.0720095e-05 -384.95003 0 223890 -384.95003 -384.95003 2.3740471e-09 -8.1366223e-10 -1.4166263e-10 8.0774661e-09 -384.95003 0 Loop time of 1.37127 on 1 procs for 1145 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 = -384.94686261 -384.950031485 -384.950031485 Force two-norm initial, final = 0.608926 1.78208e-11 Force max component initial, final = 0.572237 6.22763e-12 Final line search alpha, max atom move = 1 6.22763e-12 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1744 | 1.1744 | 1.1744 | 0.0 | 85.64 Neigh | 0.058714 | 0.058714 | 0.058714 | 0.0 | 4.28 Comm | 0.035564 | 0.035564 | 0.035564 | 0.0 | 2.59 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.08 Other | | 0.1013 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 100 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223890 -384.88903 -384.88903 268.3729 12.480949 -32.860531 825.49828 -384.88903 0 223900 -384.89238 -384.89238 -52.617387 7.6424992 -64.115747 -101.37891 -384.89238 0 224000 -384.89303 -384.89303 -5.9029559 9.5704334 18.360129 -45.639431 -384.89303 0 224100 -384.89304 -384.89304 0.91043552 2.0830915 1.1306743 -0.48245929 -384.89304 0 224200 -384.89304 -384.89304 0.38463497 0.42144003 0.45688195 0.27558293 -384.89304 0 224300 -384.89304 -384.89304 -0.27970548 -0.45033889 0.056241208 -0.44501874 -384.89304 0 224400 -384.89304 -384.89304 -0.12472118 -0.12109864 0.019150113 -0.272215 -384.89304 0 224500 -384.89304 -384.89304 -0.13310584 0.068760021 -0.20951869 -0.25855886 -384.89304 0 224600 -384.89304 -384.89304 0.017312874 0.0061526797 0.035108934 0.010677007 -384.89304 0 224700 -384.89304 -384.89304 0.047367716 0.084502547 0.059259615 -0.0016590129 -384.89304 0 224800 -384.89304 -384.89304 0.020566817 0.026026455 0.030013854 0.0056601408 -384.89304 0 224804 -384.89304 -384.89304 0.012622724 0.0057400533 0.0056885794 0.02643954 -384.89304 0 Loop time of 0.945329 on 1 procs for 914 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 = -384.889032968 -384.893042397 -384.893042397 Force two-norm initial, final = 0.674332 3.35574e-05 Force max component initial, final = 0.636761 2.03899e-05 Final line search alpha, max atom move = 1 2.03899e-05 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80372 | 0.80372 | 0.80372 | 0.0 | 85.02 Neigh | 0.033087 | 0.033087 | 0.033087 | 0.0 | 3.50 Comm | 0.027624 | 0.027624 | 0.027624 | 0.0 | 2.92 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.09 Other | | 0.07983 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224804 -384.82783 -384.82783 266.95404 -47.553683 -9.900649 858.31644 -384.82783 0 224900 -384.83215 -384.83215 -3.5697009 -8.5952165 -10.349801 8.2359151 -384.83215 0 225000 -384.83216 -384.83216 0.69564665 0.56454313 0.48230904 1.0400878 -384.83216 0 225100 -384.83216 -384.83216 0.25242193 0.30186023 0.64160912 -0.18620356 -384.83216 0 225200 -384.83216 -384.83216 -0.22053996 -0.21102605 -0.16138667 -0.28920716 -384.83216 0 225300 -384.83216 -384.83216 -0.30310173 -0.10452614 -0.35974083 -0.44503822 -384.83216 0 225400 -384.83216 -384.83216 -0.16582796 -0.19163457 -0.10244742 -0.2034019 -384.83216 0 225500 -384.83216 -384.83216 -0.24465608 -0.39260822 -0.28500975 -0.056350268 -384.83216 0 225600 -384.83216 -384.83216 -0.11201096 0.0068998419 -0.25372687 -0.089205846 -384.83216 0 225700 -384.83216 -384.83216 -0.08352972 -0.1503185 -0.13827452 0.038003867 -384.83216 0 225800 -384.83216 -384.83216 -0.0345977 -0.046013651 -0.070111469 0.01233202 -384.83216 0 225900 -384.83216 -384.83216 -0.0016666275 0.0059379839 -0.0053054897 -0.0056323767 -384.83216 0 226000 -384.83216 -384.83216 3.8915494e-05 -3.0000246e-05 9.9460208e-05 4.7286521e-05 -384.83216 0 226100 -384.83216 -384.83216 4.3861283e-07 -1.3778515e-05 1.0404613e-05 4.68974e-06 -384.83216 0 226200 -384.83216 -384.83216 -4.1350257e-09 -3.3645412e-08 3.8789945e-08 -1.754961e-08 -384.83216 0 226246 -384.83216 -384.83216 4.818086e-08 1.6467335e-08 8.1767775e-08 4.6307471e-08 -384.83216 0 Loop time of 1.4736 on 1 procs for 1442 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 = -384.82783231 -384.832160338 -384.832160338 Force two-norm initial, final = 0.703337 7.60656e-11 Force max component initial, final = 0.662264 6.31082e-11 Final line search alpha, max atom move = 1 6.31082e-11 Iterations, force evaluations = 1442 2884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2674 | 1.2674 | 1.2674 | 0.0 | 86.01 Neigh | 0.037207 | 0.037207 | 0.037207 | 0.0 | 2.52 Comm | 0.042257 | 0.042257 | 0.042257 | 0.0 | 2.87 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.02 Modify | 0.0012984 | 0.0012984 | 0.0012984 | 0.0 | 0.09 Other | | 0.1252 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 80 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 : 226246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226246 -384.76666 -384.76666 259.15059 -89.840753 3.6527253 863.6398 -384.76666 0 226300 -384.7708 -384.7708 -7.5744524 51.522085 -40.128333 -34.117109 -384.7708 0 226400 -384.77093 -384.77093 -5.0559566 -6.70449 0.082162654 -8.5455423 -384.77093 0 226500 -384.77093 -384.77093 -0.35285225 -1.1923677 0.25177177 -0.11796084 -384.77093 0 226600 -384.77093 -384.77093 -0.22601309 0.052541714 -0.57092193 -0.15965904 -384.77093 0 226700 -384.77093 -384.77093 0.016763669 0.053833386 -0.012117244 0.0085748635 -384.77093 0 226800 -384.77093 -384.77093 0.015316682 0.020953061 0.012574212 0.012422775 -384.77093 0 226900 -384.77093 -384.77093 -8.7555698e-05 9.6904301e-05 -0.00059053395 0.00023096256 -384.77093 0 227000 -384.77093 -384.77093 0.00016459821 -8.4309458e-06 0.00032775369 0.00017447188 -384.77093 0 227100 -384.77093 -384.77093 -9.2630607e-09 5.1344463e-08 -2.4484799e-08 -5.4648846e-08 -384.77093 0 227103 -384.77093 -384.77093 3.0195734e-09 3.4227959e-08 2.6951489e-10 -2.5438754e-08 -384.77093 0 Loop time of 0.883804 on 1 procs for 857 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 = -384.766655329 -384.770934812 -384.770934812 Force two-norm initial, final = 0.710115 3.33533e-11 Force max component initial, final = 0.666562 2.6431e-11 Final line search alpha, max atom move = 1 2.6431e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7502 | 0.7502 | 0.7502 | 0.0 | 84.88 Neigh | 0.032169 | 0.032169 | 0.032169 | 0.0 | 3.64 Comm | 0.025804 | 0.025804 | 0.025804 | 0.0 | 2.92 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.09 Other | | 0.07465 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 65 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 : 227103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227103 -384.70849 -384.70849 243.61233 -116.7421 5.0366603 842.54242 -384.70849 0 227200 -384.71242 -384.71242 8.6089366 10.426598 2.9458217 12.45439 -384.71242 0 227300 -384.71243 -384.71243 -0.38625108 -1.9616113 1.3182677 -0.51540963 -384.71243 0 227400 -384.71244 -384.71244 -0.23515532 0.10985939 -0.014217038 -0.80110831 -384.71244 0 227500 -384.71244 -384.71244 -0.06975563 -0.36221146 0.1544648 -0.0015202345 -384.71244 0 227600 -384.71244 -384.71244 0.003935418 0.0021810705 2.0956509e-05 0.009604227 -384.71244 0 227700 -384.71244 -384.71244 0.0058275477 0.010047068 0.015499312 -0.0080637364 -384.71244 0 227800 -384.71244 -384.71244 0.00020607891 0.00056485056 0.00015565912 -0.00010227297 -384.71244 0 227826 -384.71244 -384.71244 5.4761517e-06 2.6663447e-05 -3.2270592e-05 2.20356e-05 -384.71244 0 Loop time of 0.726544 on 1 procs for 723 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 = -384.708492313 -384.712435306 -384.712435306 Force two-norm initial, final = 0.693997 2.507e-07 Force max component initial, final = 0.650467 5.09949e-08 Final line search alpha, max atom move = 1 5.09949e-08 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62021 | 0.62021 | 0.62021 | 0.0 | 85.36 Neigh | 0.02326 | 0.02326 | 0.02326 | 0.0 | 3.20 Comm | 0.021142 | 0.021142 | 0.021142 | 0.0 | 2.91 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.09 Other | | 0.06113 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 227826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227826 -384.65565 -384.65565 229.39041 -118.79173 7.8658587 799.09709 -384.65565 0 227900 -384.65899 -384.65899 -38.126978 -44.518068 -37.10343 -32.759436 -384.65899 0 228000 -384.65904 -384.65904 -13.919148 -20.244269 -19.380114 -2.1330621 -384.65904 0 228100 -384.65905 -384.65905 -3.5020107 -5.2471715 -5.1872808 -0.071579719 -384.65905 0 228200 -384.65905 -384.65905 -0.32560632 -0.49386599 -1.4980338 1.0150808 -384.65905 0 228300 -384.65905 -384.65905 -0.020601794 -0.024628327 -0.016071444 -0.021105612 -384.65905 0 228400 -384.65905 -384.65905 -0.013004972 -0.02768101 0.0024688241 -0.01380273 -384.65905 0 228433 -384.65905 -384.65905 0.0082636394 0.002519752 0.018990528 0.0032806378 -384.65905 0 Loop time of 0.720684 on 1 procs for 607 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 = -384.65565174 -384.659048378 -384.659048378 Force two-norm initial, final = 0.656997 2.00738e-05 Force max component initial, final = 0.617097 1.46689e-05 Final line search alpha, max atom move = 1 1.46689e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53998 | 0.53998 | 0.53998 | 0.0 | 74.93 Neigh | 0.10023 | 0.10023 | 0.10023 | 0.0 | 13.91 Comm | 0.024811 | 0.024811 | 0.024811 | 0.0 | 3.44 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.09 Other | | 0.0549 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 206 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228433 -384.60965 -384.60965 214.49112 -97.094397 12.504448 728.06332 -384.60965 0 228500 -384.6123 -384.6123 -9.6974378 -19.156389 -6.5279046 -3.4080199 -384.6123 0 228600 -384.61234 -384.61234 5.2417189 9.3419238 9.9622448 -3.5790119 -384.61234 0 228700 -384.61235 -384.61235 2.9232326 4.241273 4.4057766 0.12264815 -384.61235 0 228800 -384.61235 -384.61235 3.6286621 3.1255439 4.1148902 3.6455521 -384.61235 0 228900 -384.61235 -384.61235 0.03952761 0.042201872 0.0052285832 0.071152375 -384.61235 0 229000 -384.61235 -384.61235 0.018700551 0.033356216 -0.0052823632 0.028027799 -384.61235 0 229100 -384.61235 -384.61235 0.01902569 0.0010777411 0.025781319 0.03021801 -384.61235 0 229200 -384.61235 -384.61235 0.00031759879 0.0010427136 0.00032208421 -0.00041200143 -384.61235 0 229205 -384.61235 -384.61235 0.00042135633 0.00043457653 0.0004154463 0.00041404616 -384.61235 0 Loop time of 0.875947 on 1 procs for 772 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 = -384.609651657 -384.612348199 -384.612348199 Force two-norm initial, final = 0.596023 7.11888e-07 Force max component initial, final = 0.5624 3.35832e-07 Final line search alpha, max atom move = 1 3.35832e-07 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71447 | 0.71447 | 0.71447 | 0.0 | 81.56 Neigh | 0.060981 | 0.060981 | 0.060981 | 0.0 | 6.96 Comm | 0.02694 | 0.02694 | 0.02694 | 0.0 | 3.08 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.09 Other | | 0.07261 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 118 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229205 -384.57104 -384.57104 192.08645 -69.794562 14.128183 631.92572 -384.57104 0 229300 -384.57307 -384.57307 -1.6530982 -4.1608062 -3.0002083 2.20172 -384.57307 0 229400 -384.57308 -384.57308 -0.33316343 0.42230218 -0.26368397 -1.1581085 -384.57308 0 229500 -384.57308 -384.57308 0.12864815 0.18631954 0.26250578 -0.062880863 -384.57308 0 229574 -384.57308 -384.57308 0.010943086 0.0049413397 0.014411899 0.013476019 -384.57308 0 Loop time of 0.403805 on 1 procs for 369 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 = -384.571044508 -384.573079108 -384.573079108 Force two-norm initial, final = 0.515437 1.74822e-05 Force max component initial, final = 0.488264 1.1138e-05 Final line search alpha, max atom move = 1 1.1138e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32865 | 0.32865 | 0.32865 | 0.0 | 81.39 Neigh | 0.028756 | 0.028756 | 0.028756 | 0.0 | 7.12 Comm | 0.012536 | 0.012536 | 0.012536 | 0.0 | 3.10 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.09 Other | | 0.03346 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 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 : 229574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229574 -384.53989 -384.53989 163.96246 -46.524076 16.944241 521.46721 -384.53989 0 229600 -384.54113 -384.54113 9.9209021 32.671751 -12.31673 9.4076854 -384.54113 0 229700 -384.5412 -384.5412 15.909057 24.729746 21.783377 1.214047 -384.5412 0 229800 -384.54122 -384.54122 4.3518293 6.9061364 5.780793 0.36855842 -384.54122 0 229900 -384.54122 -384.54122 1.2165508 1.8458941 1.4539048 0.34985336 -384.54122 0 230000 -384.54122 -384.54122 0.01644001 -0.064603985 0.097380339 0.016543676 -384.54122 0 230100 -384.54122 -384.54122 -0.0054358862 0.00052433267 -0.0024807735 -0.014351218 -384.54122 0 230200 -384.54122 -384.54122 -0.00024775221 -0.00054847918 -0.00037693904 0.00018216159 -384.54122 0 230300 -384.54122 -384.54122 2.3611065e-06 6.489142e-07 -7.8879949e-06 1.43224e-05 -384.54122 0 230400 -384.54122 -384.54122 -1.0373248e-08 -4.6335575e-09 -1.666818e-08 -9.8180063e-09 -384.54122 0 230474 -384.54122 -384.54122 -1.0399512e-09 -1.8757844e-09 -6.904972e-10 -5.535719e-10 -384.54122 0 Loop time of 1.00442 on 1 procs for 900 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 = -384.539893577 -384.541219877 -384.541219877 Force two-norm initial, final = 0.424146 2.10054e-12 Force max component initial, final = 0.403014 1.45009e-12 Final line search alpha, max atom move = 1 1.45009e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78267 | 0.78267 | 0.78267 | 0.0 | 77.92 Neigh | 0.11002 | 0.11002 | 0.11002 | 0.0 | 10.95 Comm | 0.032706 | 0.032706 | 0.032706 | 0.0 | 3.26 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.08 Other | | 0.07802 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 234 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230474 -384.51596 -384.51596 122.0292 -38.980621 12.837414 392.23081 -384.51596 0 230500 -384.51666 -384.51666 21.011551 56.606868 15.881618 -9.4538343 -384.51666 0 230600 -384.51671 -384.51671 14.697973 21.799624 20.432533 1.8617618 -384.51671 0 230700 -384.51672 -384.51672 2.6724532 3.7223819 3.4917492 0.80322863 -384.51672 0 230800 -384.51672 -384.51672 -0.4405958 -0.7138138 -0.59228447 -0.015689139 -384.51672 0 230900 -384.51672 -384.51672 -0.046490742 -0.2221432 -0.08560026 0.16827123 -384.51672 0 231000 -384.51672 -384.51672 -0.11288044 -0.21657591 -0.057658977 -0.06440643 -384.51672 0 231100 -384.51672 -384.51672 -0.014268677 0.064970542 -0.079211957 -0.028564616 -384.51672 0 231200 -384.51672 -384.51672 0.051433336 0.057866568 0.0024075983 0.094025841 -384.51672 0 231300 -384.51672 -384.51672 0.00081774175 0.00048039664 0.00067057166 0.001302257 -384.51672 0 231332 -384.51672 -384.51672 0.0014555873 0.0023358569 0.0019407854 9.0119629e-05 -384.51672 0 Loop time of 1.01875 on 1 procs for 858 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 = -384.515956599 -384.516723103 -384.516723103 Force two-norm initial, final = 0.319011 2.35912e-06 Force max component initial, final = 0.303192 1.80599e-06 Final line search alpha, max atom move = 1 1.80599e-06 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8214 | 0.8214 | 0.8214 | 0.0 | 80.63 Neigh | 0.088025 | 0.088025 | 0.088025 | 0.0 | 8.64 Comm | 0.030327 | 0.030327 | 0.030327 | 0.0 | 2.98 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.09 Other | | 0.07794 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 196 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231332 -384.49966 -384.49966 80.107903 -32.261699 8.5722647 264.01314 -384.49966 0 231400 -384.49998 -384.49998 8.857844 14.709565 14.895859 -3.0318918 -384.49998 0 231500 -384.5 -384.5 4.7310283 6.8646385 6.9449396 0.38350697 -384.5 0 231600 -384.5 -384.5 1.6892628 2.2870631 2.3217427 0.45898258 -384.5 0 231700 -384.5 -384.5 -0.16452774 0.17315118 -0.033506517 -0.63322789 -384.5 0 231800 -384.5 -384.5 -0.0085226354 -0.0051500582 -0.019311199 -0.0011066488 -384.5 0 231900 -384.5 -384.5 0.02924826 0.022055404 0.036714875 0.0289745 -384.5 0 232000 -384.5 -384.5 -0.02252752 -0.0290235 -0.011518867 -0.027040194 -384.5 0 232100 -384.5 -384.5 -0.00014410407 -0.0015283681 -0.00089933103 0.0019953869 -384.5 0 232180 -384.5 -384.5 -4.8560947e-07 2.2262086e-05 -1.3037787e-05 -1.0681128e-05 -384.5 0 Loop time of 0.860669 on 1 procs for 848 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 = -384.499659129 -384.499997015 -384.499997015 Force two-norm initial, final = 0.214827 2.174e-08 Force max component initial, final = 0.204113 1.72137e-08 Final line search alpha, max atom move = 1 1.72137e-08 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72246 | 0.72246 | 0.72246 | 0.0 | 83.94 Neigh | 0.040022 | 0.040022 | 0.040022 | 0.0 | 4.65 Comm | 0.025997 | 0.025997 | 0.025997 | 0.0 | 3.02 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.09 Other | | 0.07126 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232180 -384.49172 -384.49172 41.949378 -12.142741 1.046522 136.94435 -384.49172 0 232200 -384.4918 -384.4918 3.1598014 28.222051 -30.805059 12.062412 -384.4918 0 232300 -384.49181 -384.49181 4.441344 3.445285 4.1647051 5.7140418 -384.49181 0 232400 -384.49181 -384.49181 -0.020661754 -0.032263962 0.060338404 -0.090059705 -384.49181 0 232500 -384.49181 -384.49181 -0.27331638 -0.53978327 -0.4778605 0.19769462 -384.49181 0 232600 -384.49181 -384.49181 -0.0046282586 -0.024354667 0.0035000688 0.0069698224 -384.49181 0 232700 -384.49181 -384.49181 -0.017184083 -0.014936558 -0.019434952 -0.017180739 -384.49181 0 232800 -384.49181 -384.49181 0.00056007122 0.0015330919 -0.00057912143 0.00072624319 -384.49181 0 232900 -384.49181 -384.49181 8.4719437e-05 -0.00010163908 -0.00018444723 0.00054024463 -384.49181 0 232960 -384.49181 -384.49181 2.6177158e-09 -4.0698582e-08 4.1321845e-08 7.229885e-09 -384.49181 0 Loop time of 0.746399 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 = linesearch alpha is zero Energy initial, next-to-last, final = -384.491717545 -384.491807642 -384.491807642 Force two-norm initial, final = 0.110536 9.36498e-11 Force max component initial, final = 0.105886 3.19521e-11 Final line search alpha, max atom move = 0.5 1.5976e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65438 | 0.65438 | 0.65438 | 0.0 | 87.67 Neigh | 0.0055521 | 0.0055521 | 0.0055521 | 0.0 | 0.74 Comm | 0.020764 | 0.020764 | 0.020764 | 0.0 | 2.78 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.09 Other | | 0.06488 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 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 : 232960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232960 -384.49268 -384.49268 9.5073191 22.507811 -8.6858114 14.699958 -384.49268 0 233000 -384.49269 -384.49269 3.4888139 2.7269052 2.1055446 5.6339919 -384.49269 0 233100 -384.49269 -384.49269 0.03511928 -0.36007177 0.49616355 -0.030733943 -384.49269 0 233200 -384.49269 -384.49269 0.12537869 0.036174845 0.16547557 0.17448565 -384.49269 0 233300 -384.49269 -384.49269 0.12198359 0.22103647 0.082181034 0.062733272 -384.49269 0 233400 -384.49269 -384.49269 0.00030578009 0.00086776634 0.00084021503 -0.0007906411 -384.49269 0 233500 -384.49269 -384.49269 -7.4919945e-06 5.6383195e-06 -3.0566835e-06 -2.505762e-05 -384.49269 0 233600 -384.49269 -384.49269 -1.4887613e-06 -1.7994435e-06 -1.0439181e-06 -1.6229223e-06 -384.49269 0 233700 -384.49269 -384.49269 1.0691735e-08 -3.9863779e-08 4.6070316e-08 2.5868668e-08 -384.49269 0 233756 -384.49269 -384.49269 6.1911524e-09 -1.311948e-08 2.0184858e-08 1.1508079e-08 -384.49269 0 Loop time of 0.769543 on 1 procs for 796 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 = -384.492680809 -384.492687494 -384.492687494 Force two-norm initial, final = 0.0234894 2.40385e-11 Force max component initial, final = 0.0174041 1.56083e-11 Final line search alpha, max atom move = 1 1.56083e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67748 | 0.67748 | 0.67748 | 0.0 | 88.04 Neigh | 0.0029929 | 0.0029929 | 0.0029929 | 0.0 | 0.39 Comm | 0.021251 | 0.021251 | 0.021251 | 0.0 | 2.76 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.11 Other | | 0.06683 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 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 : 233756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233756 -384.50236 -384.50236 -30.329079 48.522034 -18.164858 -121.34441 -384.50236 0 233800 -384.50246 -384.50246 1.8736622 1.7807823 3.3638445 0.47635978 -384.50246 0 233900 -384.50246 -384.50246 -0.049844229 -0.0024592308 -0.22627586 0.0792024 -384.50246 0 234000 -384.50246 -384.50246 -0.050688701 -0.10512239 0.040872232 -0.08781594 -384.50246 0 234100 -384.50246 -384.50246 -0.0017375347 -0.0014011614 -0.0029517116 -0.00085973127 -384.50246 0 234200 -384.50246 -384.50246 1.025334e-08 -3.2275471e-07 3.7146065e-07 -1.7945925e-08 -384.50246 0 234281 -384.50246 -384.50246 -2.2517433e-08 -1.081376e-08 -5.0309449e-08 -6.4290902e-09 -384.50246 0 Loop time of 0.512288 on 1 procs for 525 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 = -384.50236317 -384.502458293 -384.502458293 Force two-norm initial, final = 0.107592 4.06641e-11 Force max component initial, final = 0.0938301 3.89014e-11 Final line search alpha, max atom move = 1 3.89014e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44643 | 0.44643 | 0.44643 | 0.0 | 87.14 Neigh | 0.007092 | 0.007092 | 0.007092 | 0.0 | 1.38 Comm | 0.014395 | 0.014395 | 0.014395 | 0.0 | 2.81 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.09 Other | | 0.0438 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234281 -384.52001 -384.52001 -76.773392 50.743257 -22.790916 -258.27252 -384.52001 0 234300 -384.52034 -384.52034 -46.977267 -55.022402 -42.341908 -43.56749 -384.52034 0 234400 -384.52038 -384.52038 -3.270202 -5.34644 -5.0658067 0.60164072 -384.52038 0 234500 -384.52039 -384.52039 -2.2495022 -2.9848551 -2.8661573 -0.89749418 -384.52039 0 234600 -384.52039 -384.52039 1.1788099 3.040471 -0.85478769 1.3507465 -384.52039 0 234700 -384.52039 -384.52039 -0.40498875 -0.66131262 -0.13800056 -0.41565307 -384.52039 0 234800 -384.52039 -384.52039 -0.13615794 -0.040553077 -0.24445166 -0.12346908 -384.52039 0 234900 -384.52039 -384.52039 -0.10280484 -0.1752931 -0.022019209 -0.11110221 -384.52039 0 235000 -384.52039 -384.52039 -0.032769938 -0.22286051 0.088877439 0.035673253 -384.52039 0 235100 -384.52039 -384.52039 0.00043869492 -0.0015262263 0.0069223079 -0.0040799969 -384.52039 0 235200 -384.52039 -384.52039 3.2134442e-05 0.0014401227 -0.0033650953 0.0020213759 -384.52039 0 235300 -384.52039 -384.52039 8.6501416e-05 -0.00015291747 0.00037239822 4.0023494e-05 -384.52039 0 235400 -384.52039 -384.52039 1.8353947e-07 2.363863e-07 1.2631042e-07 1.8792169e-07 -384.52039 0 235469 -384.52039 -384.52039 2.102028e-09 2.9146537e-09 1.052814e-08 -7.1367101e-09 -384.52039 0 Loop time of 1.17927 on 1 procs for 1188 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 = -384.520011934 -384.520386071 -384.520386071 Force two-norm initial, final = 0.214058 1.19097e-11 Force max component initial, final = 0.199702 8.13994e-12 Final line search alpha, max atom move = 1 8.13994e-12 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0142 | 1.0142 | 1.0142 | 0.0 | 86.00 Neigh | 0.030274 | 0.030274 | 0.030274 | 0.0 | 2.57 Comm | 0.033724 | 0.033724 | 0.033724 | 0.0 | 2.86 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.09 Other | | 0.09976 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235469 -384.54501 -384.54501 -130.16423 39.013446 -25.515 -403.99113 -384.54501 0 235500 -384.54578 -384.54578 -72.18485 -117.26986 -63.641141 -35.643553 -384.54578 0 235600 -384.54585 -384.54585 -20.999239 -29.059933 -30.269004 -3.6687809 -384.54585 0 235700 -384.54586 -384.54586 -5.1589727 -6.998608 -7.2170891 -1.261221 -384.54586 0 235800 -384.54587 -384.54587 -1.8073316 -2.4768603 -2.5351322 -0.41000238 -384.54587 0 235900 -384.54587 -384.54587 0.33313035 0.3546269 0.29179731 0.35296684 -384.54587 0 236000 -384.54587 -384.54587 0.058910408 -0.015243468 0.15994133 0.032033365 -384.54587 0 236100 -384.54587 -384.54587 0.0078899496 0.0059601895 0.011154028 0.0065556312 -384.54587 0 236200 -384.54587 -384.54587 0.00025802884 0.00010672963 0.00038660746 0.00028074943 -384.54587 0 236300 -384.54587 -384.54587 5.56004e-06 -1.7703895e-05 -3.216456e-05 6.6548575e-05 -384.54587 0 236400 -384.54587 -384.54587 -1.4212107e-07 -1.4513516e-07 -1.707395e-07 -1.1048854e-07 -384.54587 0 236430 -384.54587 -384.54587 -3.1660716e-09 -3.1934716e-09 -1.0666957e-08 4.3622139e-09 -384.54587 0 Loop time of 1.03329 on 1 procs for 961 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 = -384.545010023 -384.545866156 -384.545866156 Force two-norm initial, final = 0.328164 9.93752e-12 Force max component initial, final = 0.312341 8.24573e-12 Final line search alpha, max atom move = 1 8.24573e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81897 | 0.81897 | 0.81897 | 0.0 | 79.26 Neigh | 0.095372 | 0.095372 | 0.095372 | 0.0 | 9.23 Comm | 0.033204 | 0.033204 | 0.033204 | 0.0 | 3.21 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.08 Other | | 0.0847 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 210 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236430 -384.57747 -384.57747 -177.93644 36.493773 -26.39821 -543.90487 -384.57747 0 236500 -384.57895 -384.57895 -1.8863686 1.9922531 -6.9523754 -0.6989834 -384.57895 0 236600 -384.57897 -384.57897 -4.5208593 -6.3338984 -6.4844783 -0.74420131 -384.57897 0 236700 -384.57897 -384.57897 -2.2405218 -2.8355618 -2.8607342 -1.0252694 -384.57897 0 236800 -384.57897 -384.57897 -0.030385371 0.29673389 -0.23588226 -0.15200774 -384.57897 0 236900 -384.57897 -384.57897 -0.014384257 -0.24991714 0.52827654 -0.32151217 -384.57897 0 237000 -384.57897 -384.57897 0.039243784 0.044929247 0.014791588 0.058010516 -384.57897 0 237100 -384.57897 -384.57897 -0.00022702763 0.0046707387 -0.002135293 -0.0032165286 -384.57897 0 237200 -384.57897 -384.57897 0.0001247057 0.00018602085 8.6461783e-05 0.00010163447 -384.57897 0 237300 -384.57897 -384.57897 9.7234484e-08 -2.9111688e-07 -1.4503365e-07 7.2785398e-07 -384.57897 0 237400 -384.57897 -384.57897 7.5496332e-09 1.3667304e-10 1.880371e-08 3.7085164e-09 -384.57897 0 237432 -384.57897 -384.57897 -1.2303009e-09 -5.3902321e-09 6.8032482e-09 -5.1039187e-09 -384.57897 0 Loop time of 1.01131 on 1 procs for 1002 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 = -384.577472165 -384.578969775 -384.578969775 Force two-norm initial, final = 0.439371 8.27162e-12 Force max component initial, final = 0.420439 5.25776e-12 Final line search alpha, max atom move = 1 5.25776e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86947 | 0.86947 | 0.86947 | 0.0 | 85.97 Neigh | 0.024997 | 0.024997 | 0.024997 | 0.0 | 2.47 Comm | 0.029213 | 0.029213 | 0.029213 | 0.0 | 2.89 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.09 Other | | 0.08653 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 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 : 237432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237432 -384.618 -384.618 -215.19226 47.425098 -27.207409 -665.79448 -384.618 0 237500 -384.62023 -384.62023 -30.854201 -50.758635 -5.6447028 -36.159266 -384.62023 0 237600 -384.62026 -384.62026 -0.36123727 -5.0908794 -5.2530785 9.2602461 -384.62026 0 237700 -384.62026 -384.62026 -0.015492496 0.021745788 -0.016072908 -0.052150368 -384.62026 0 237800 -384.62026 -384.62026 -0.061605468 0.42147427 -0.39027092 -0.21601976 -384.62026 0 237900 -384.62026 -384.62026 0.022595281 0.039454749 0.033465356 -0.0051342631 -384.62026 0 238000 -384.62026 -384.62026 -0.092025836 -0.051782498 -0.13371544 -0.090579566 -384.62026 0 238100 -384.62026 -384.62026 -0.021011125 -0.045378409 0.0065797097 -0.024234674 -384.62026 0 238200 -384.62026 -384.62026 -5.8225498e-05 -0.00027476604 -0.0052194134 0.0053195029 -384.62026 0 238300 -384.62026 -384.62026 -1.8995807e-08 1.5056641e-07 3.1073032e-07 -5.1828415e-07 -384.62026 0 238387 -384.62026 -384.62026 -3.5239449e-08 -2.9567033e-08 -4.0426953e-08 -3.5724363e-08 -384.62026 0 Loop time of 0.950936 on 1 procs for 955 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 = -384.618000905 -384.620263828 -384.620263828 Force two-norm initial, final = 0.537416 5.69637e-11 Force max component initial, final = 0.514544 3.12344e-11 Final line search alpha, max atom move = 1 3.12344e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81067 | 0.81067 | 0.81067 | 0.0 | 85.25 Neigh | 0.030353 | 0.030353 | 0.030353 | 0.0 | 3.19 Comm | 0.027824 | 0.027824 | 0.027824 | 0.0 | 2.93 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.10 Other | | 0.08096 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 66 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 : 238387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238387 -384.667 -384.667 -236.06768 71.770897 -20.857904 -759.11605 -384.667 0 238400 -384.66947 -384.66947 27.485109 78.623815 57.844027 -54.012514 -384.66947 0 238500 -384.67 -384.67 17.489537 20.789999 21.907718 9.7708925 -384.67 0 238600 -384.67001 -384.67001 0.75504353 0.83239087 0.66292642 0.7698133 -384.67001 0 238700 -384.67001 -384.67001 0.55142147 0.93855623 0.25338879 0.4623194 -384.67001 0 238800 -384.67001 -384.67001 -0.26953319 -0.42526254 -0.45011639 0.066779342 -384.67001 0 238900 -384.67001 -384.67001 -0.17134749 0.00087325651 -0.2631033 -0.25181242 -384.67001 0 239000 -384.67001 -384.67001 -0.11994709 -0.25447196 -0.12317173 0.017802409 -384.67001 0 239100 -384.67001 -384.67001 0.012956588 -0.00047320033 0.00028100252 0.039061962 -384.67001 0 239200 -384.67001 -384.67001 -0.0082925813 -0.0038846547 -0.015219054 -0.0057740349 -384.67001 0 239300 -384.67001 -384.67001 -0.020236369 -0.047180694 0.019771754 -0.033300168 -384.67001 0 239400 -384.67001 -384.67001 -0.0070202367 0.012314342 -0.019469365 -0.013905687 -384.67001 0 239500 -384.67001 -384.67001 -0.033345388 -0.041696607 -0.039856908 -0.018482648 -384.67001 0 239600 -384.67001 -384.67001 -0.00034039026 -0.0003461146 -0.00035371912 -0.00032133706 -384.67001 0 239700 -384.67001 -384.67001 -7.8215043e-07 5.4406373e-06 -6.7872126e-06 -9.9987591e-07 -384.67001 0 239800 -384.67001 -384.67001 -3.4872044e-09 -5.4215068e-09 1.6654318e-09 -6.7055382e-09 -384.67001 0 239884 -384.67001 -384.67001 2.2087614e-08 2.6736307e-08 2.0119651e-08 1.9406885e-08 -384.67001 0 Loop time of 1.52144 on 1 procs for 1497 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 = -384.66699606 -384.670011207 -384.670011207 Force two-norm initial, final = 0.614467 3.02162e-11 Force max component initial, final = 0.586498 2.06472e-11 Final line search alpha, max atom move = 1 2.06472e-11 Iterations, force evaluations = 1497 2994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2902 | 1.2902 | 1.2902 | 0.0 | 84.80 Neigh | 0.054779 | 0.054779 | 0.054779 | 0.0 | 3.60 Comm | 0.044898 | 0.044898 | 0.044898 | 0.0 | 2.95 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.02 Modify | 0.0014057 | 0.0014057 | 0.0014057 | 0.0 | 0.09 Other | | 0.1299 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239884 -384.72382 -384.72382 -252.47929 82.644902 -17.339908 -822.74287 -384.72382 0 239900 -384.72685 -384.72685 -27.59367 28.352751 14.198512 -125.33227 -384.72685 0 240000 -384.7275 -384.7275 -0.23171892 0.74643882 -1.8432467 0.4016511 -384.7275 0 240100 -384.72751 -384.72751 -0.62897926 -0.86207105 -0.58650148 -0.43836525 -384.72751 0 240200 -384.72751 -384.72751 0.44964769 0.67945742 0.092886452 0.5765992 -384.72751 0 240300 -384.72751 -384.72751 0.36102153 0.53583032 0.14485294 0.40238132 -384.72751 0 240400 -384.72751 -384.72751 0.31605358 0.10316306 0.6290806 0.21591708 -384.72751 0 240500 -384.72751 -384.72751 0.11363937 0.14346919 0.027155972 0.17029295 -384.72751 0 240600 -384.72751 -384.72751 0.150222 0.27462969 0.25328935 -0.077253025 -384.72751 0 240700 -384.72751 -384.72751 -0.0083199252 0.066773289 -0.10858166 0.016848594 -384.72751 0 240800 -384.72751 -384.72751 -0.0020237026 -0.012104739 -0.0050346513 0.011068283 -384.72751 0 240900 -384.72751 -384.72751 0.00046545505 -0.00059599323 0.0018043325 0.00018802592 -384.72751 0 241000 -384.72751 -384.72751 8.9067561e-07 2.854468e-06 -1.3662803e-06 1.1838391e-06 -384.72751 0 241061 -384.72751 -384.72751 1.3901257e-08 -1.8523676e-08 1.7665551e-07 -1.1642806e-07 -384.72751 0 Loop time of 1.18267 on 1 procs for 1177 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 = -384.72381985 -384.727506861 -384.727506861 Force two-norm initial, final = 0.667869 2.36291e-10 Force max component initial, final = 0.635467 1.36402e-10 Final line search alpha, max atom move = 1 1.36402e-10 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9989 | 0.9989 | 0.9989 | 0.0 | 84.46 Neigh | 0.046723 | 0.046723 | 0.046723 | 0.0 | 3.95 Comm | 0.035402 | 0.035402 | 0.035402 | 0.0 | 2.99 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.02 Modify | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 0.10 Other | | 0.1003 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 94 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241061 -384.78695 -384.78695 -262.92676 76.001015 -13.340877 -851.44041 -384.78695 0 241100 -384.79087 -384.79087 45.855456 120.2175 18.66834 -1.3194711 -384.79087 0 241200 -384.79108 -384.79108 3.3456617 -3.9613983 12.92631 1.0720733 -384.79108 0 241300 -384.79109 -384.79109 2.4407122 0.3731102 3.5315252 3.4175011 -384.79109 0 241400 -384.79109 -384.79109 0.58208437 0.77229315 0.74999991 0.22396006 -384.79109 0 241500 -384.79109 -384.79109 0.037785608 -0.0087849563 0.039245774 0.082896005 -384.79109 0 241600 -384.79109 -384.79109 0.0080142919 -0.0052103106 0.017753239 0.011499947 -384.79109 0 241700 -384.79109 -384.79109 0.005398526 0.0048943999 0.014487993 -0.0031868145 -384.79109 0 241733 -384.79109 -384.79109 -0.0026714512 -0.0012655156 -0.0067129933 -3.5844695e-05 -384.79109 0 Loop time of 0.685294 on 1 procs for 672 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 = -384.786953285 -384.791091723 -384.791091723 Force two-norm initial, final = 0.692742 5.99006e-06 Force max component initial, final = 0.657421 5.1817e-06 Final line search alpha, max atom move = 1 5.1817e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5581 | 0.5581 | 0.5581 | 0.0 | 81.44 Neigh | 0.048599 | 0.048599 | 0.048599 | 0.0 | 7.09 Comm | 0.021554 | 0.021554 | 0.021554 | 0.0 | 3.15 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.08 Other | | 0.05637 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 110 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241733 -384.85385 -384.85385 -268.55499 53.861964 -10.468544 -849.05838 -384.85385 0 241800 -384.85816 -384.85816 31.98216 55.307764 22.053329 18.585388 -384.85816 0 241900 -384.85821 -384.85821 0.24838854 -3.9979217 3.1317958 1.6112915 -384.85821 0 242000 -384.85821 -384.85821 -1.3315472 0.66835865 -3.5586829 -1.1043173 -384.85821 0 242100 -384.85821 -384.85821 -0.13128945 -0.22216735 -0.019441879 -0.15225913 -384.85821 0 242200 -384.85821 -384.85821 -0.2069739 -0.035344871 -0.3649706 -0.22060624 -384.85821 0 242300 -384.85821 -384.85821 -0.15324777 -0.031324221 -0.20152433 -0.22689477 -384.85821 0 242400 -384.85821 -384.85821 -0.073882321 -0.039325521 -0.15504395 -0.027277494 -384.85821 0 242500 -384.85821 -384.85821 -0.0248054 0.0096027633 -0.035442362 -0.0485766 -384.85821 0 242600 -384.85821 -384.85821 -0.0013948623 -0.0029070093 -0.00132144 4.3862501e-05 -384.85821 0 242700 -384.85821 -384.85821 -0.0032813744 -0.010385553 -0.0057454206 0.0062868509 -384.85821 0 242800 -384.85821 -384.85821 -3.7772076e-06 -3.8665025e-05 -1.1731526e-05 3.9064928e-05 -384.85821 0 242900 -384.85821 -384.85821 -5.8004964e-09 -4.3955016e-08 3.5625346e-08 -9.0718191e-09 -384.85821 0 242942 -384.85821 -384.85821 -7.0698972e-08 -8.7492804e-08 -6.8506562e-08 -5.6097551e-08 -384.85821 0 Loop time of 1.1864 on 1 procs for 1209 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 = -384.853851518 -384.858208795 -384.858208795 Force two-norm initial, final = 0.69154 9.81106e-11 Force max component initial, final = 0.655373 6.74987e-11 Final line search alpha, max atom move = 1 6.74987e-11 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0179 | 1.0179 | 1.0179 | 0.0 | 85.79 Neigh | 0.029591 | 0.029591 | 0.029591 | 0.0 | 2.49 Comm | 0.035006 | 0.035006 | 0.035006 | 0.0 | 2.95 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.09 Other | | 0.1026 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242942 -384.9211 -384.9211 -261.2725 26.436988 4.049183 -814.30367 -384.9211 0 243000 -384.92516 -384.92516 -26.628346 -16.275809 -18.485684 -45.123543 -384.92516 0 243100 -384.92528 -384.92528 0.41909921 -8.1830985 8.0993839 1.3410122 -384.92528 0 243200 -384.92529 -384.92529 -0.22352369 0.1470268 -0.47011703 -0.34748085 -384.92529 0 243300 -384.92529 -384.92529 -0.037542892 -0.056549157 -0.14145871 0.085379188 -384.92529 0 243400 -384.92529 -384.92529 0.17960657 0.20778798 0.15820024 0.17283149 -384.92529 0 243500 -384.92529 -384.92529 0.15328754 0.21721616 0.5659255 -0.32327903 -384.92529 0 243600 -384.92529 -384.92529 -0.023432196 -0.031272578 -0.027727338 -0.011296672 -384.92529 0 243700 -384.92529 -384.92529 0.0023822338 -0.0036811658 -0.0052294687 0.016057336 -384.92529 0 243800 -384.92529 -384.92529 3.5215354e-07 1.6524454e-06 8.985875e-07 -1.4945722e-06 -384.92529 0 243900 -384.92529 -384.92529 1.0965274e-07 1.3604054e-07 1.707269e-07 2.2190794e-08 -384.92529 0 244000 -384.92529 -384.92529 5.3978014e-09 -1.9488946e-08 -6.8056807e-08 1.0373916e-07 -384.92529 0 244046 -384.92529 -384.92529 -3.3945228e-09 -4.3364647e-09 -3.7630518e-09 -2.0840521e-09 -384.92529 0 Loop time of 1.10961 on 1 procs for 1104 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 = -384.92109705 -384.925285794 -384.925285794 Force two-norm initial, final = 0.664043 5.42351e-12 Force max component initial, final = 0.628353 3.34454e-12 Final line search alpha, max atom move = 1 3.34454e-12 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94103 | 0.94103 | 0.94103 | 0.0 | 84.81 Neigh | 0.03961 | 0.03961 | 0.03961 | 0.0 | 3.57 Comm | 0.033061 | 0.033061 | 0.033061 | 0.0 | 2.98 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.09 Other | | 0.09467 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244046 -384.98429 -384.98429 -238.86439 -9.6838091 28.445492 -735.35487 -384.98429 0 244100 -384.98774 -384.98774 11.245472 9.3296401 12.975264 11.431513 -384.98774 0 244200 -384.98784 -384.98784 0.89447832 0.92391153 0.54130656 1.2182169 -384.98784 0 244300 -384.98784 -384.98784 0.16547182 -0.2280188 0.13196446 0.59246978 -384.98784 0 244400 -384.98784 -384.98784 0.1641427 0.13920439 0.21230928 0.14091442 -384.98784 0 244500 -384.98784 -384.98784 0.061542291 0.14032667 0.027870399 0.016429804 -384.98784 0 244600 -384.98784 -384.98784 0.035588987 -0.0035058503 0.082668368 0.027604442 -384.98784 0 244663 -384.98784 -384.98784 -0.036932784 -0.0094014394 -0.073945254 -0.027451657 -384.98784 0 Loop time of 0.599073 on 1 procs for 617 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 = -384.984285697 -384.987838001 -384.987838001 Force two-norm initial, final = 0.600977 6.48404e-05 Force max component initial, final = 0.567269 5.70253e-05 Final line search alpha, max atom move = 1 5.70253e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50147 | 0.50147 | 0.50147 | 0.0 | 83.71 Neigh | 0.027108 | 0.027108 | 0.027108 | 0.0 | 4.53 Comm | 0.018093 | 0.018093 | 0.018093 | 0.0 | 3.02 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.09 Other | | 0.05175 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 56 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 : 244663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244663 -385.03843 -385.03843 -199.77794 -53.277925 63.931543 -609.98743 -385.03843 0 244700 -385.04087 -385.04087 51.361239 67.537274 -67.35025 153.89669 -385.04087 0 244800 -385.04097 -385.04097 4.3107459 8.9111357 -0.93775816 4.9588602 -385.04097 0 244900 -385.04097 -385.04097 -0.069689448 0.27651323 -0.07022502 -0.41535656 -385.04097 0 245000 -385.04097 -385.04097 -0.10202477 -0.011255278 -0.16044515 -0.13437387 -385.04097 0 245100 -385.04097 -385.04097 -0.05794011 -0.045150806 -0.045743971 -0.082925553 -385.04097 0 245200 -385.04097 -385.04097 0.00078951876 0.010265488 0.0011145176 -0.0090114492 -385.04097 0 245255 -385.04097 -385.04097 0.001966155 0.0030687624 0.00032162647 0.0025080762 -385.04097 0 Loop time of 0.58573 on 1 procs for 592 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 = -385.038432727 -385.040971214 -385.040971214 Force two-norm initial, final = 0.503399 3.94321e-06 Force max component initial, final = 0.470437 2.36596e-06 Final line search alpha, max atom move = 1 2.36596e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48957 | 0.48957 | 0.48957 | 0.0 | 83.58 Neigh | 0.028502 | 0.028502 | 0.028502 | 0.0 | 4.87 Comm | 0.01773 | 0.01773 | 0.01773 | 0.0 | 3.03 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.09 Other | | 0.04929 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245255 -385.07892 -385.07892 -142.54471 -100.91092 107.13586 -433.85906 -385.07892 0 245300 -385.08025 -385.08025 -87.275021 -11.695943 -151.14273 -98.986393 -385.08025 0 245400 -385.0803 -385.0803 -3.364985 -2.0719589 -4.465063 -3.5579332 -385.0803 0 245500 -385.0803 -385.0803 -0.33421176 -0.50823613 0.17640541 -0.67080456 -385.0803 0 245600 -385.0803 -385.0803 0.78366362 1.5901759 0.10178322 0.65903173 -385.0803 0 245700 -385.0803 -385.0803 -0.11173413 -0.052200364 -0.19985598 -0.083146037 -385.0803 0 245800 -385.0803 -385.0803 -0.070462755 -0.07611295 -0.016429683 -0.11884563 -385.0803 0 245900 -385.0803 -385.0803 -0.062114289 -0.054220702 -0.12231729 -0.0098048793 -385.0803 0 246000 -385.0803 -385.0803 0.0021733619 -0.0031835566 0.0053635163 0.004340126 -385.0803 0 246100 -385.0803 -385.0803 -1.9221429e-05 -2.120736e-05 1.8108719e-05 -5.4565644e-05 -385.0803 0 246200 -385.0803 -385.0803 -2.055977e-08 -2.7073267e-07 -1.219249e-07 3.3097826e-07 -385.0803 0 246249 -385.0803 -385.0803 -1.0831942e-08 -9.4506847e-09 -8.3773646e-09 -1.4667777e-08 -385.0803 0 Loop time of 1.01545 on 1 procs for 994 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 = -385.078922745 -385.080299185 -385.080299185 Force two-norm initial, final = 0.374219 2.09454e-11 Force max component initial, final = 0.334535 1.13117e-11 Final line search alpha, max atom move = 1 1.13117e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87374 | 0.87374 | 0.87374 | 0.0 | 86.04 Neigh | 0.02218 | 0.02218 | 0.02218 | 0.0 | 2.18 Comm | 0.029463 | 0.029463 | 0.029463 | 0.0 | 2.90 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.09 Other | | 0.08889 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 Neighbor list builds = 47 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 : 246249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246249 -385.10261 -385.10261 -74.487323 -147.40605 149.90154 -225.95746 -385.10261 0 246300 -385.10303 -385.10303 -18.389641 -23.491948 -17.107413 -14.569564 -385.10303 0 246400 -385.10304 -385.10304 0.10762543 0.15827303 0.15507316 0.0095300832 -385.10304 0 246500 -385.10304 -385.10304 -0.44099095 -0.76716319 -0.71886532 0.16305567 -385.10304 0 246600 -385.10304 -385.10304 -0.1354292 -0.13311817 -0.18780886 -0.08536057 -385.10304 0 246700 -385.10304 -385.10304 -0.043948926 -0.076684124 -0.087978276 0.032815622 -385.10304 0 246800 -385.10304 -385.10304 -0.01977704 -0.019563701 -0.011879547 -0.027887871 -385.10304 0 246900 -385.10304 -385.10304 0.024988202 0.021962554 0.044350266 0.0086517854 -385.10304 0 247000 -385.10304 -385.10304 0.00037233472 0.0049797266 -0.0082322106 0.0043694882 -385.10304 0 247100 -385.10304 -385.10304 -6.6130236e-06 -1.3067619e-05 -2.0400445e-05 1.3628994e-05 -385.10304 0 247200 -385.10304 -385.10304 -7.9443474e-09 -3.0108592e-08 -3.4731266e-10 6.6228629e-09 -385.10304 0 247249 -385.10304 -385.10304 -1.5160696e-08 -3.7332445e-08 -7.1359044e-10 -7.436054e-09 -385.10304 0 Loop time of 0.960001 on 1 procs for 1000 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 = -385.102608217 -385.103041811 -385.103041811 Force two-norm initial, final = 0.248209 3.14999e-11 Force max component initial, final = 0.174203 2.87831e-11 Final line search alpha, max atom move = 1 2.87831e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83365 | 0.83365 | 0.83365 | 0.0 | 86.84 Neigh | 0.012219 | 0.012219 | 0.012219 | 0.0 | 1.27 Comm | 0.028296 | 0.028296 | 0.028296 | 0.0 | 2.95 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.09 Other | | 0.08478 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 247249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247249 -385.1089 -385.1089 -8.2386487 -187.70885 186.12001 -23.127103 -385.1089 0 247300 -385.10896 -385.10896 -0.48828686 -1.0071322 -1.1087234 0.650995 -385.10896 0 247400 -385.10896 -385.10896 1.3262045 2.354809 1.7351646 -0.11136021 -385.10896 0 247500 -385.10896 -385.10896 0.49685434 0.68327668 0.65580641 0.15147994 -385.10896 0 247600 -385.10896 -385.10896 0.30442046 0.72078254 -0.027787952 0.22026678 -385.10896 0 247700 -385.10896 -385.10896 0.013447492 0.0045168512 0.0081253403 0.027700283 -385.10896 0 247800 -385.10896 -385.10896 -0.25138006 -0.062154233 -0.38348317 -0.30850279 -385.10896 0 247900 -385.10896 -385.10896 -0.02023387 -0.0025134922 -0.045136073 -0.013052046 -385.10896 0 248000 -385.10896 -385.10896 -0.0005002047 -0.017390819 -0.02621709 0.042107295 -385.10896 0 248100 -385.10896 -385.10896 5.7246874e-06 4.3462562e-05 -7.6138203e-05 4.9849704e-05 -385.10896 0 248112 -385.10896 -385.10896 -2.3613365e-06 -2.0245825e-05 5.6140411e-07 1.2600411e-05 -385.10896 0 Loop time of 0.790413 on 1 procs for 863 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 = -385.108895007 -385.108961478 -385.108961478 Force two-norm initial, final = 0.205628 7.36304e-08 Force max component initial, final = 0.144705 1.83014e-08 Final line search alpha, max atom move = 1 1.83014e-08 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69367 | 0.69367 | 0.69367 | 0.0 | 87.76 Neigh | 0.0046144 | 0.0046144 | 0.0046144 | 0.0 | 0.58 Comm | 0.022444 | 0.022444 | 0.022444 | 0.0 | 2.84 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.10 Other | | 0.06877 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22482 ave 22482 max 22482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22482 Ave neighs/atom = 193.81 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248112 -385.10008 -385.10008 44.223887 -219.11691 208.36717 143.4214 -385.10008 0 248200 -385.10024 -385.10024 -4.8923505 -9.9293231 -2.2678807 -2.4798476 -385.10024 0 248300 -385.10024 -385.10024 -0.27535703 -0.38354455 -0.26073161 -0.18179493 -385.10024 0 248400 -385.10024 -385.10024 -0.22349366 -0.5791133 0.070259311 -0.16162699 -385.10024 0 248500 -385.10024 -385.10024 -0.6641094 -1.3554632 -0.29456432 -0.3423007 -385.10024 0 248600 -385.10024 -385.10024 -0.027218889 -0.031815219 -0.014767483 -0.035073964 -385.10024 0 248700 -385.10024 -385.10024 -0.02230457 -0.026608408 -0.0065458879 -0.033759414 -385.10024 0 248800 -385.10024 -385.10024 -0.0012708629 -0.0010867621 -0.00085066706 -0.0018751594 -385.10024 0 248900 -385.10024 -385.10024 9.4166843e-06 9.9126394e-06 8.8952294e-06 9.442184e-06 -385.10024 0 248996 -385.10024 -385.10024 1.8939156e-08 1.722442e-08 1.2299891e-08 2.7293156e-08 -385.10024 0 Loop time of 0.918009 on 1 procs for 884 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 = -385.100084538 -385.100244371 -385.100244371 Force two-norm initial, final = 0.260419 3.06973e-11 Force max component initial, final = 0.168916 2.10389e-11 Final line search alpha, max atom move = 1 2.10389e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80037 | 0.80037 | 0.80037 | 0.0 | 87.19 Neigh | 0.0067797 | 0.0067797 | 0.0067797 | 0.0 | 0.74 Comm | 0.02612 | 0.02612 | 0.02612 | 0.0 | 2.85 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.10 Other | | 0.08365 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22494 ave 22494 max 22494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22494 Ave neighs/atom = 193.914 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248996 -385.0764 -385.0764 73.862285 11.493772 -39.969966 250.06305 -385.0764 0 249000 -385.07655 -385.07655 -173.17715 -417.31493 -227.92523 125.70872 -385.07655 0 249100 -385.07685 -385.07685 0.60234401 1.1167684 0.73489796 -0.044634372 -385.07685 0 249200 -385.07685 -385.07685 -0.44695093 0.27280531 -0.6570002 -0.95665789 -385.07685 0 249300 -385.07685 -385.07685 -0.060871393 -0.057823772 -0.13125217 0.0064617663 -385.07685 0 249400 -385.07685 -385.07685 0.0013600919 0.0076917712 0.0015830736 -0.005194569 -385.07685 0 249500 -385.07685 -385.07685 -1.7769805e-05 -0.00048833636 0.0001171733 0.00031785364 -385.07685 0 249600 -385.07685 -385.07685 -0.00011157802 -2.7014098e-05 -0.00014713785 -0.00016058212 -385.07685 0 249603 -385.07685 -385.07685 6.3471251e-05 -2.1973833e-06 8.6103971e-05 0.00010650717 -385.07685 0 Loop time of 0.598631 on 1 procs for 607 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 = -385.07639538 -385.076849951 -385.076849951 Force two-norm initial, final = 0.209615 1.10558e-07 Force max component initial, final = 0.19278 8.20999e-08 Final line search alpha, max atom move = 1 8.20999e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51632 | 0.51632 | 0.51632 | 0.0 | 86.25 Neigh | 0.012262 | 0.012262 | 0.012262 | 0.0 | 2.05 Comm | 0.017448 | 0.017448 | 0.017448 | 0.0 | 2.91 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.10 Other | | 0.05183 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 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 : 249603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249603 -385.0528 -385.0528 89.68207 -233.68247 194.52203 308.20666 -385.0528 0 249700 -385.05342 -385.05342 -3.1955698 1.1428497 -1.4798778 -9.2496812 -385.05342 0 249800 -385.05342 -385.05342 0.52767042 0.1780244 0.55307413 0.85191273 -385.05342 0 249900 -385.05342 -385.05342 -0.16542558 -0.17156844 0.011954767 -0.33666306 -385.05342 0 250000 -385.05342 -385.05342 0.0011839239 -0.0040295227 0.0043168851 0.0032644093 -385.05342 0 250100 -385.05342 -385.05342 0.00071554967 -0.00057314725 0.012211095 -0.0094912992 -385.05342 0 250200 -385.05342 -385.05342 -0.00015733275 -0.0032948922 0.00060162978 0.0022212642 -385.05342 0 250300 -385.05342 -385.05342 -0.014549098 -0.01742164 -0.021162578 -0.0050630771 -385.05342 0 250400 -385.05342 -385.05342 5.3865636e-06 6.652165e-05 -5.7318462e-05 6.9565023e-06 -385.05342 0 250500 -385.05342 -385.05342 -1.2466591e-06 -3.4797891e-06 2.423058e-06 -2.6832462e-06 -385.05342 0 250560 -385.05342 -385.05342 5.768586e-09 8.8640352e-09 3.9091444e-09 4.5325785e-09 -385.05342 0 Loop time of 0.937804 on 1 procs for 957 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 = -385.052804997 -385.053424061 -385.053424061 Force two-norm initial, final = 0.344094 1.02324e-11 Force max component initial, final = 0.237618 6.8367e-12 Final line search alpha, max atom move = 1 6.8367e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8067 | 0.8067 | 0.8067 | 0.0 | 86.02 Neigh | 0.021639 | 0.021639 | 0.021639 | 0.0 | 2.31 Comm | 0.027228 | 0.027228 | 0.027228 | 0.0 | 2.90 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.11 Other | | 0.08106 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 250560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250560 -385.02309 -385.02309 100.17889 -235.44219 186.78821 349.19064 -385.02309 0 250600 -385.02389 -385.02389 -6.4280724 -2.2802328 -25.690349 8.6863644 -385.02389 0 250700 -385.02392 -385.02392 -0.50608799 -0.31004562 -0.030621573 -1.1775968 -385.02392 0 250800 -385.02392 -385.02392 -1.2680891 -1.8379188 -1.3957891 -0.57055918 -385.02392 0 250900 -385.02392 -385.02392 -0.0092081302 -0.02029473 0.11716242 -0.12449208 -385.02392 0 251000 -385.02392 -385.02392 0.014044057 0.012297487 0.011875623 0.017959062 -385.02392 0 251100 -385.02392 -385.02392 -0.00015965769 -0.00045342073 -0.00069085121 0.00066529888 -385.02392 0 251137 -385.02392 -385.02392 -0.00012354075 -0.00027599486 -0.00025163828 0.00015701088 -385.02392 0 Loop time of 0.567811 on 1 procs for 577 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 = -385.023087466 -385.02391703 -385.02391703 Force two-norm initial, final = 0.36892 3.35979e-07 Force max component initial, final = 0.269241 2.12892e-07 Final line search alpha, max atom move = 1 2.12892e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47327 | 0.47327 | 0.47327 | 0.0 | 83.35 Neigh | 0.029748 | 0.029748 | 0.029748 | 0.0 | 5.24 Comm | 0.017193 | 0.017193 | 0.017193 | 0.0 | 3.03 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.09 Other | | 0.047 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 251137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251137 -384.99109 -384.99109 113.13991 -197.686 171.89833 365.20741 -384.99109 0 251200 -384.99196 -384.99196 -5.6928972 -7.9810307 -7.631107 -1.466554 -384.99196 0 251300 -384.99197 -384.99197 0.76855111 0.83436496 0.74518997 0.7260984 -384.99197 0 251400 -384.99197 -384.99197 0.31414085 0.21757241 0.43533063 0.28951952 -384.99197 0 251500 -384.99197 -384.99197 -0.00089496416 -0.015048078 -0.0053219678 0.017685153 -384.99197 0 251600 -384.99197 -384.99197 0.001449425 0.0014359202 -0.00026847466 0.0031808296 -384.99197 0 251647 -384.99197 -384.99197 -0.0003125882 -0.00095921157 -0.00034328926 0.00036473622 -384.99197 0 Loop time of 0.480181 on 1 procs for 510 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 = -384.991090703 -384.991971651 -384.991971651 Force two-norm initial, final = 0.362094 1.18982e-06 Force max component initial, final = 0.281621 7.39941e-07 Final line search alpha, max atom move = 1 7.39941e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4108 | 0.4108 | 0.4108 | 0.0 | 85.55 Neigh | 0.014263 | 0.014263 | 0.014263 | 0.0 | 2.97 Comm | 0.0141 | 0.0141 | 0.0141 | 0.0 | 2.94 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.09 Other | | 0.04048 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 251647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251647 -384.95987 -384.95987 130.86999 -124.77527 150.65876 366.72649 -384.95987 0 251700 -384.96069 -384.96069 -27.842058 -46.128229 5.9121206 -43.310067 -384.96069 0 251800 -384.96071 -384.96071 -0.041790791 -0.10132477 0.43318645 -0.45723404 -384.96071 0 251900 -384.96071 -384.96071 -0.1276355 -0.17810313 0.30619949 -0.51100288 -384.96071 0 252000 -384.96071 -384.96071 0.00050595661 0.012990444 0.016108347 -0.027580922 -384.96071 0 252100 -384.96071 -384.96071 -5.0453985e-05 -0.00016698978 -0.00022801613 0.00024364396 -384.96071 0 252200 -384.96071 -384.96071 -7.1260992e-07 -9.2047459e-07 -4.713186e-07 -7.4603658e-07 -384.96071 0 252279 -384.96071 -384.96071 2.6408078e-08 -1.0089783e-07 -1.3351481e-09 1.8145721e-07 -384.96071 0 Loop time of 0.617514 on 1 procs for 632 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 = -384.959873002 -384.960709112 -384.960709112 Force two-norm initial, final = 0.336188 1.65948e-10 Force max component initial, final = 0.282821 1.3993e-10 Final line search alpha, max atom move = 1 1.3993e-10 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52292 | 0.52292 | 0.52292 | 0.0 | 84.68 Neigh | 0.023299 | 0.023299 | 0.023299 | 0.0 | 3.77 Comm | 0.018235 | 0.018235 | 0.018235 | 0.0 | 2.95 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.09 Other | | 0.05238 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 252279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252279 -384.93202 -384.93202 146.65081 -39.195377 125.66166 353.48614 -384.93202 0 252300 -384.93265 -384.93265 -26.061346 -38.376468 9.4639538 -49.271524 -384.93265 0 252400 -384.93272 -384.93272 -8.1412929 -6.3774127 -6.9435978 -11.102868 -384.93272 0 252500 -384.93272 -384.93272 0.93749079 1.4623951 0.25752791 1.0925493 -384.93272 0 252600 -384.93272 -384.93272 0.089657665 0.10011394 0.15252775 0.016331313 -384.93272 0 252662 -384.93272 -384.93272 0.0034942377 0.012350798 0.003664764 -0.0055328488 -384.93272 0 Loop time of 0.369226 on 1 procs for 383 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.932016851 -384.932722835 -384.932722835 Force two-norm initial, final = 0.304971 1.10266e-05 Force max component initial, final = 0.272646 9.52842e-06 Final line search alpha, max atom move = 1 9.52842e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31088 | 0.31088 | 0.31088 | 0.0 | 84.20 Neigh | 0.016184 | 0.016184 | 0.016184 | 0.0 | 4.38 Comm | 0.011122 | 0.011122 | 0.011122 | 0.0 | 3.01 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.09 Other | | 0.03064 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252662 -384.90968 -384.90968 141.93534 27.226721 96.150347 302.42894 -384.90968 0 252700 -384.91012 -384.91012 -37.599019 -11.70235 -48.021568 -53.073138 -384.91012 0 252800 -384.91014 -384.91014 0.2898501 0.52647974 0.57684584 -0.23377529 -384.91014 0 252900 -384.91014 -384.91014 -0.15534701 -0.40276699 -0.02347028 -0.039803749 -384.91014 0 252992 -384.91014 -384.91014 0.011733246 0.0382479 0.039234624 -0.042282787 -384.91014 0 Loop time of 0.348528 on 1 procs for 330 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 = -384.909675168 -384.910139346 -384.910139346 Force two-norm initial, final = 0.25584 5.95533e-05 Force max component initial, final = 0.233301 3.26172e-05 Final line search alpha, max atom move = 1 3.26172e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28788 | 0.28788 | 0.28788 | 0.0 | 82.60 Neigh | 0.02035 | 0.02035 | 0.02035 | 0.0 | 5.84 Comm | 0.010672 | 0.010672 | 0.010672 | 0.0 | 3.06 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.09 Other | | 0.02925 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 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 : 252992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252992 -384.89442 -384.89442 115.54189 52.730329 63.434278 230.46107 -384.89442 0 253000 -384.89458 -384.89458 -32.705451 -3.8891269 -129.70416 35.476935 -384.89458 0 253100 -384.89465 -384.89465 -4.9435897 0.02729366 -10.818812 -4.0392505 -384.89465 0 253200 -384.89465 -384.89465 0.043238674 0.40601487 -0.26629934 -0.009999508 -384.89465 0 253298 -384.89465 -384.89465 0.029261478 -0.05431592 0.023882641 0.11821771 -384.89465 0 Loop time of 0.309137 on 1 procs for 306 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.894422494 -384.894650713 -384.894650713 Force two-norm initial, final = 0.194816 0.000116754 Force max component initial, final = 0.177807 9.12076e-05 Final line search alpha, max atom move = 1 9.12076e-05 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25637 | 0.25637 | 0.25637 | 0.0 | 82.93 Neigh | 0.017333 | 0.017333 | 0.017333 | 0.0 | 5.61 Comm | 0.0093808 | 0.0093808 | 0.0093808 | 0.0 | 3.03 Output | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.02 Modify | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.10 Other | | 0.0257 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 253298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253298 -384.88725 -384.88725 64.348012 37.909125 24.160895 130.97401 -384.88725 0 253300 -384.88725 -384.88725 -3.1114066 5.1788504 0.089315448 -14.602386 -384.88725 0 253400 -384.8873 -384.8873 -2.6195208 -0.6903745 -1.4760953 -5.6920925 -384.8873 0 253500 -384.8873 -384.8873 -0.2541648 0.21698227 -0.58512625 -0.39435043 -384.8873 0 253600 -384.8873 -384.8873 0.20949574 0.2594594 0.1762056 0.19282222 -384.8873 0 253700 -384.8873 -384.8873 -0.014251572 -0.060962544 0.006357495 0.011850334 -384.8873 0 253800 -384.8873 -384.8873 -0.0019332814 -0.0020197115 -0.0015538841 -0.0022262486 -384.8873 0 253900 -384.8873 -384.8873 -2.193763e-06 -7.5876835e-05 2.2701781e-05 4.6593764e-05 -384.8873 0 254000 -384.8873 -384.8873 5.9598819e-07 5.4251934e-08 2.0985091e-07 1.5238617e-06 -384.8873 0 254087 -384.8873 -384.8873 -1.7907111e-07 -1.8919237e-07 -9.7633814e-08 -2.5038715e-07 -384.8873 0 Loop time of 0.77728 on 1 procs for 789 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.887246418 -384.887303652 -384.887303652 Force two-norm initial, final = 0.108917 2.53862e-10 Force max component initial, final = 0.101061 1.932e-10 Final line search alpha, max atom move = 1 1.932e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67101 | 0.67101 | 0.67101 | 0.0 | 86.33 Neigh | 0.015715 | 0.015715 | 0.015715 | 0.0 | 2.02 Comm | 0.022302 | 0.022302 | 0.022302 | 0.0 | 2.87 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.10 Other | | 0.06737 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 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 : 254087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254087 -384.88832 -384.88832 0.1850881 3.0441719 -17.21579 14.726883 -384.88832 0 254100 -384.88833 -384.88833 0.37208491 -2.7202413 0.91406188 2.9224342 -384.88833 0 254200 -384.88833 -384.88833 0.86338566 1.6287087 1.3136781 -0.35222984 -384.88833 0 254300 -384.88833 -384.88833 0.44011693 0.89722458 0.5488571 -0.1257309 -384.88833 0 254400 -384.88833 -384.88833 0.26942843 0.039529851 0.55681971 0.21193573 -384.88833 0 254500 -384.88833 -384.88833 -0.11908833 -0.25448314 -0.097208107 -0.0055737595 -384.88833 0 254600 -384.88833 -384.88833 -0.0082112464 -0.0090702743 0.0015744277 -0.017137893 -384.88833 0 254603 -384.88833 -384.88833 -0.0039257534 0.00084843066 -0.0050715148 -0.0075541762 -384.88833 0 Loop time of 0.500601 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 = -384.888315933 -384.88833338 -384.88833338 Force two-norm initial, final = 0.0238855 7.27073e-06 Force max component initial, final = 0.0132848 5.82915e-06 Final line search alpha, max atom move = 1 5.82915e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44257 | 0.44257 | 0.44257 | 0.0 | 88.41 Neigh | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.17 Comm | 0.01361 | 0.01361 | 0.01361 | 0.0 | 2.72 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.10 Other | | 0.04297 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4501 ave 4501 max 4501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 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 : 254603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254603 -384.89711 -384.89711 -59.659457 -21.189928 -54.297906 -103.49054 -384.89711 0 254700 -384.89724 -384.89724 0.51648442 1.3524963 0.90297408 -0.70601715 -384.89724 0 254800 -384.89724 -384.89724 0.1842696 -0.66902275 0.091387062 1.1304445 -384.89724 0 254900 -384.89725 -384.89725 -0.18435199 -0.26559207 -0.54119617 0.25373229 -384.89725 0 255000 -384.89725 -384.89725 0.0018008192 -0.0039465057 0.0093065081 4.2455115e-05 -384.89725 0 255046 -384.89725 -384.89725 0.00017301929 -0.00029057038 5.4291563e-06 0.00080419911 -384.89725 0 Loop time of 0.444283 on 1 procs for 443 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 = -384.897111687 -384.897245018 -384.897245018 Force two-norm initial, final = 0.101053 2.12844e-06 Force max component initial, final = 0.0798595 6.56656e-07 Final line search alpha, max atom move = 1 6.56656e-07 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37734 | 0.37734 | 0.37734 | 0.0 | 84.93 Neigh | 0.015746 | 0.015746 | 0.015746 | 0.0 | 3.54 Comm | 0.013223 | 0.013223 | 0.013223 | 0.0 | 2.98 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.09 Other | | 0.0375 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 255046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255046 -384.91267 -384.91267 -107.37885 -14.818214 -87.287205 -220.03115 -384.91267 0 255100 -384.91303 -384.91303 -4.354337 -14.442891 11.069811 -9.6899316 -384.91303 0 255200 -384.91304 -384.91304 -0.64103334 -0.38885933 -1.292826 -0.24141472 -384.91304 0 255300 -384.91304 -384.91304 -0.49468414 -0.75069008 -0.35379335 -0.37956898 -384.91304 0 255400 -384.91304 -384.91304 -0.00038886792 -0.00066602914 9.7729719e-05 -0.00059830433 -384.91304 0 255480 -384.91304 -384.91304 -8.9358697e-05 -0.00079285674 -0.00056290899 0.0010876896 -384.91304 0 Loop time of 0.426708 on 1 procs for 434 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 = -384.912667339 -384.913038591 -384.913038591 Force two-norm initial, final = 0.195151 1.30538e-06 Force max component initial, final = 0.169778 8.39278e-07 Final line search alpha, max atom move = 1 8.39278e-07 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36608 | 0.36608 | 0.36608 | 0.0 | 85.79 Neigh | 0.011661 | 0.011661 | 0.011661 | 0.0 | 2.73 Comm | 0.012361 | 0.012361 | 0.012361 | 0.0 | 2.90 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.09 Other | | 0.03614 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255480 -384.93384 -384.93384 -132.0602 27.423305 -114.22062 -309.38329 -384.93384 0 255500 -384.93444 -384.93444 -4.7119506 5.9105089 -10.871468 -9.1748926 -384.93444 0 255600 -384.9345 -384.9345 1.3316299 2.152863 -4.8033846 6.6454112 -384.9345 0 255700 -384.93451 -384.93451 0.15260409 2.0884017 -2.3382811 0.70769165 -384.93451 0 255800 -384.93451 -384.93451 -0.056021489 0.12638982 -0.015303475 -0.27915081 -384.93451 0 255900 -384.93451 -384.93451 -0.13996901 -0.10563021 -0.18307232 -0.13120448 -384.93451 0 256000 -384.93451 -384.93451 0.0061170507 0.0031904582 0.0066579699 0.0085027242 -384.93451 0 256100 -384.93451 -384.93451 -6.622784e-05 -2.6311487e-06 -6.9843751e-05 -0.00012620862 -384.93451 0 256200 -384.93451 -384.93451 -8.4446202e-06 -1.1496857e-05 -5.1372708e-06 -8.6997328e-06 -384.93451 0 256280 -384.93451 -384.93451 -1.8875788e-10 -7.5376998e-10 -2.3391174e-09 2.5266137e-09 -384.93451 0 Loop time of 0.804094 on 1 procs for 800 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.933837745 -384.934506392 -384.934506392 Force two-norm initial, final = 0.269204 7.36755e-12 Force max component initial, final = 0.238697 1.94943e-12 Final line search alpha, max atom move = 1 1.94943e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6694 | 0.6694 | 0.6694 | 0.0 | 83.25 Neigh | 0.043576 | 0.043576 | 0.043576 | 0.0 | 5.42 Comm | 0.02422 | 0.02422 | 0.02422 | 0.0 | 3.01 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.09 Other | | 0.06604 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256280 -384.95933 -384.95933 -143.01432 90.859459 -140.1484 -379.75402 -384.95933 0 256300 -384.96014 -384.96014 0.63318335 -16.169087 18.033713 0.034923821 -384.96014 0 256400 -384.96028 -384.96028 -4.5814631 -4.7351296 -0.45880459 -8.5504551 -384.96028 0 256500 -384.96028 -384.96028 -0.77129925 -0.94803222 -1.1588772 -0.20698832 -384.96028 0 256600 -384.96028 -384.96028 -1.0174745 -0.53607039 -1.3879392 -1.1284141 -384.96028 0 256700 -384.96028 -384.96028 0.016101453 -0.048948323 -0.3054031 0.40265578 -384.96028 0 256800 -384.96028 -384.96028 -0.031456072 -0.040591646 -0.062832028 0.0090554584 -384.96028 0 256900 -384.96028 -384.96028 -0.0001911409 -0.0031917966 -0.00056370637 0.0031820803 -384.96028 0 256997 -384.96028 -384.96028 -0.0004385364 -0.00050401158 -0.00048321285 -0.00032838478 -384.96028 0 Loop time of 0.69286 on 1 procs for 717 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 = -384.959330808 -384.9602849 -384.9602849 Force two-norm initial, final = 0.334878 6.10346e-07 Force max component initial, final = 0.292946 3.88672e-07 Final line search alpha, max atom move = 1 3.88672e-07 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59152 | 0.59152 | 0.59152 | 0.0 | 85.37 Neigh | 0.023221 | 0.023221 | 0.023221 | 0.0 | 3.35 Comm | 0.020186 | 0.020186 | 0.020186 | 0.0 | 2.91 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.09 Other | | 0.05714 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 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 : 256997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256997 -384.9873 -384.9873 -138.32554 151.03889 -162.59637 -403.41914 -384.9873 0 257000 -384.98744 -384.98744 81.718912 -156.20498 192.09083 209.27088 -384.98744 0 257100 -384.98834 -384.98834 -18.55032 -39.348687 -24.658722 8.3564501 -384.98834 0 257200 -384.98835 -384.98835 -0.93553998 -1.3942839 0.091844161 -1.5041802 -384.98835 0 257300 -384.98835 -384.98835 -0.27865127 0.050380416 -0.74261881 -0.1437154 -384.98835 0 257400 -384.98835 -384.98835 0.0067161551 -0.0050055183 0.0062810808 0.018872903 -384.98835 0 257500 -384.98835 -384.98835 0.0052105538 0.0052384299 0.02002371 -0.0096304785 -384.98835 0 257600 -384.98835 -384.98835 -2.7524921e-05 0.0003593754 -0.00018751883 -0.00025443133 -384.98835 0 257700 -384.98835 -384.98835 1.1035656e-07 -1.8012981e-06 -8.4984092e-08 2.2173519e-06 -384.98835 0 257800 -384.98835 -384.98835 2.0927736e-08 1.5494528e-07 3.5403711e-08 -1.2756578e-07 -384.98835 0 257900 -384.98835 -384.98835 1.0428359e-09 5.5904531e-10 1.5168522e-09 1.0526102e-09 -384.98835 0 257902 -384.98835 -384.98835 4.9469623e-10 2.7341367e-09 -2.1747731e-09 9.2472509e-10 -384.98835 0 Loop time of 0.918834 on 1 procs for 905 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 = -384.987304412 -384.988353897 -384.988353897 Force two-norm initial, final = 0.36935 3.07365e-12 Force max component initial, final = 0.311146 2.10791e-12 Final line search alpha, max atom move = 1 2.10791e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78234 | 0.78234 | 0.78234 | 0.0 | 85.14 Neigh | 0.03213 | 0.03213 | 0.03213 | 0.0 | 3.50 Comm | 0.026916 | 0.026916 | 0.026916 | 0.0 | 2.93 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.09 Other | | 0.07644 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 Neighbor list builds = 68 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 : 257902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257902 -385.01467 -385.01467 -121.00275 195.28645 -179.23792 -379.05677 -385.01467 0 258000 -385.01561 -385.01561 -6.5085964 -24.413492 0.92203277 3.9656702 -385.01561 0 258100 -385.01562 -385.01562 -0.42345706 -0.40781037 -0.42773341 -0.4348274 -385.01562 0 258200 -385.01562 -385.01562 -0.10738672 0.14750262 -0.32540993 -0.14425283 -385.01562 0 258300 -385.01562 -385.01562 -0.023884446 -0.080341466 0.064210569 -0.055522441 -385.01562 0 258400 -385.01562 -385.01562 0.0016077254 -0.0021714596 0.00056319059 0.0064314453 -385.01562 0 258500 -385.01562 -385.01562 2.8800366e-05 0.00012802891 -0.00022238956 0.00018076175 -385.01562 0 258600 -385.01562 -385.01562 1.6401765e-05 1.2975236e-05 2.9945637e-05 6.2844213e-06 -385.01562 0 258700 -385.01562 -385.01562 3.8620022e-08 2.6555246e-08 1.5245847e-07 -6.3153656e-08 -385.01562 0 258706 -385.01562 -385.01562 3.2998638e-09 5.7081076e-09 -1.3239101e-08 1.7430585e-08 -385.01562 0 Loop time of 0.806845 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 = -385.014670157 -385.015623439 -385.015623439 Force two-norm initial, final = 0.369174 2.10777e-11 Force max component initial, final = 0.292307 1.34432e-11 Final line search alpha, max atom move = 1 1.34432e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67511 | 0.67511 | 0.67511 | 0.0 | 83.67 Neigh | 0.040759 | 0.040759 | 0.040759 | 0.0 | 5.05 Comm | 0.024224 | 0.024224 | 0.024224 | 0.0 | 3.00 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.10 Other | | 0.06582 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258706 -385.03727 -385.03727 -84.712551 219.84814 -185.14169 -288.8441 -385.03727 0 258800 -385.03787 -385.03787 -0.45150568 2.2914698 -0.79061372 -2.8553731 -385.03787 0 258900 -385.03787 -385.03787 1.0762013 1.0699453 0.89783242 1.2608262 -385.03787 0 259000 -385.03787 -385.03787 0.076401535 0.1646206 -0.082075018 0.14665903 -385.03787 0 259100 -385.03787 -385.03787 0.013351291 0.021029687 0.0069620548 0.012062132 -385.03787 0 259200 -385.03787 -385.03787 -0.0062438738 0.0025161252 -0.017057777 -0.0041899695 -385.03787 0 259300 -385.03787 -385.03787 -0.00025216936 -0.00084595941 0.00073362021 -0.00064416888 -385.03787 0 259400 -385.03787 -385.03787 -8.8923936e-05 -5.8498198e-05 -0.00010551776 -0.00010275585 -385.03787 0 259500 -385.03787 -385.03787 1.165385e-08 2.6788098e-07 -3.389636e-07 1.0604417e-07 -385.03787 0 259568 -385.03787 -385.03787 3.6438093e-09 3.2356744e-09 3.0689144e-09 4.626839e-09 -385.03787 0 Loop time of 0.771642 on 1 procs for 862 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.037273604 -385.037874882 -385.037874882 Force two-norm initial, final = 0.322896 6.41669e-12 Force max component initial, final = 0.222704 3.56778e-12 Final line search alpha, max atom move = 1 3.56778e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67108 | 0.67108 | 0.67108 | 0.0 | 86.97 Neigh | 0.015296 | 0.015296 | 0.015296 | 0.0 | 1.98 Comm | 0.02194 | 0.02194 | 0.02194 | 0.0 | 2.84 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.09 Other | | 0.0625 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 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 : 259568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259568 -385.05016 -385.05016 -28.939816 227.94521 -177.42746 -137.3372 -385.05016 0 259600 -385.05034 -385.05034 -7.2900676 -22.085829 4.4984734 -4.282847 -385.05034 0 259700 -385.05035 -385.05035 -0.94886233 -2.8073112 0.58800798 -0.62728372 -385.05035 0 259800 -385.05035 -385.05035 -1.3894028 -2.7122398 0.78890916 -2.2448778 -385.05035 0 259900 -385.05035 -385.05035 -0.050894127 0.051812839 -0.15520739 -0.049287833 -385.05035 0 260000 -385.05035 -385.05035 -0.010892481 -0.015377267 -0.030633256 0.013333079 -385.05035 0 260086 -385.05035 -385.05035 0.0041323348 0.014465059 0.021548378 -0.023616432 -385.05035 0 Loop time of 0.470894 on 1 procs for 518 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 = -385.050156954 -385.050352798 -385.050352798 Force two-norm initial, final = 0.249848 3.53377e-05 Force max component initial, final = 0.17573 1.82081e-05 Final line search alpha, max atom move = 1 1.82081e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41311 | 0.41311 | 0.41311 | 0.0 | 87.73 Neigh | 0.0051258 | 0.0051258 | 0.0051258 | 0.0 | 1.09 Comm | 0.013125 | 0.013125 | 0.013125 | 0.0 | 2.79 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.09 Other | | 0.039 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260086 -385.04891 -385.04891 43.218306 217.93842 -154.24173 65.958221 -385.04891 0 260100 -385.04898 -385.04898 10.630034 10.034937 21.989376 -0.13421247 -385.04898 0 260200 -385.04899 -385.04899 0.85842382 0.74875131 1.1498391 0.67668109 -385.04899 0 260300 -385.04899 -385.04899 -1.5506226 -3.4703672 -0.10718218 -1.0743184 -385.04899 0 260400 -385.04899 -385.04899 0.037967336 -0.025762797 0.19673626 -0.057071456 -385.04899 0 260500 -385.04899 -385.04899 0.017026702 0.017235219 0.015964122 0.017880766 -385.04899 0 260600 -385.04899 -385.04899 0.013281185 0.010722069 0.017730429 0.011391057 -385.04899 0 260700 -385.04899 -385.04899 0.001363762 0.0013733585 0.0013089826 0.0014089449 -385.04899 0 260800 -385.04899 -385.04899 -0.0017576738 -0.0032846963 -0.00097241084 -0.0010159142 -385.04899 0 260900 -385.04899 -385.04899 -1.1374309e-05 -9.1068627e-06 -1.0548309e-05 -1.4467754e-05 -385.04899 0 261000 -385.04899 -385.04899 9.0269762e-10 -5.6352166e-09 2.8420694e-10 8.0591026e-09 -385.04899 0 261020 -385.04899 -385.04899 -5.200066e-09 -6.2277054e-09 -5.1426546e-09 -4.2298379e-09 -385.04899 0 Loop time of 0.896356 on 1 procs for 934 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.048911051 -385.048989229 -385.048989229 Force two-norm initial, final = 0.213004 9.40557e-12 Force max component initial, final = 0.168009 4.80006e-12 Final line search alpha, max atom move = 1 4.80006e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78887 | 0.78887 | 0.78887 | 0.0 | 88.01 Neigh | 0.0050459 | 0.0050459 | 0.0050459 | 0.0 | 0.56 Comm | 0.024677 | 0.024677 | 0.024677 | 0.0 | 2.75 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.10 Other | | 0.07668 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 261020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261020 -385.03117 -385.03117 121.00766 188.30862 -120.01936 294.73373 -385.03117 0 261100 -385.03168 -385.03168 4.8647278 4.4689601 16.814586 -6.6893628 -385.03168 0 261200 -385.03169 -385.03169 -1.8816161 -0.16524845 -0.84737002 -4.6322298 -385.03169 0 261300 -385.03169 -385.03169 -0.0057686684 -0.014098947 0.013537378 -0.016744436 -385.03169 0 261364 -385.03169 -385.03169 -0.015312218 -0.056173169 -0.031505385 0.041741901 -385.03169 0 Loop time of 0.339938 on 1 procs for 344 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 = -385.03117122 -385.031692673 -385.031692673 Force two-norm initial, final = 0.29412 5.99801e-05 Force max component initial, final = 0.227221 4.33064e-05 Final line search alpha, max atom move = 1 4.33064e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28165 | 0.28165 | 0.28165 | 0.0 | 82.85 Neigh | 0.021183 | 0.021183 | 0.021183 | 0.0 | 6.23 Comm | 0.010273 | 0.010273 | 0.010273 | 0.0 | 3.02 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.02 Modify | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.08 Other | | 0.0265 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 261364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261364 -384.99752 -384.99752 186.61448 136.56109 -83.320656 506.60302 -384.99752 0 261400 -384.99896 -384.99896 11.057918 10.192305 11.266875 11.714574 -384.99896 0 261500 -384.99905 -384.99905 0.5686051 1.7359465 0.049354943 -0.079486157 -384.99905 0 261600 -384.99905 -384.99905 1.2874876 0.83053988 0.91659853 2.1153245 -384.99905 0 261700 -384.99905 -384.99905 1.0011812 1.674751 1.0475419 0.28125075 -384.99905 0 261800 -384.99905 -384.99905 1.4703766 1.0805383 2.0690267 1.2615646 -384.99905 0 261900 -384.99905 -384.99905 0.013139506 -0.0065853613 0.0039955616 0.042008318 -384.99905 0 262000 -384.99905 -384.99905 -0.0018700842 0.041869104 -0.03372515 -0.013754207 -384.99905 0 262100 -384.99905 -384.99905 0.00090813076 0.00089419267 -0.0025038418 0.0043340415 -384.99905 0 262200 -384.99905 -384.99905 7.9149897e-06 -4.6964505e-07 1.1667516e-05 1.2547098e-05 -384.99905 0 262300 -384.99905 -384.99905 -1.7910405e-08 9.5409441e-08 -3.6013902e-08 -1.1312675e-07 -384.99905 0 262376 -384.99905 -384.99905 -2.3998226e-09 -7.5076634e-09 -5.5857158e-09 5.8939114e-09 -384.99905 0 Loop time of 0.932622 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 = -384.997516732 -384.999051706 -384.999051706 Force two-norm initial, final = 0.429272 8.86248e-12 Force max component initial, final = 0.390609 5.78988e-12 Final line search alpha, max atom move = 1 5.78988e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80735 | 0.80735 | 0.80735 | 0.0 | 86.57 Neigh | 0.022067 | 0.022067 | 0.022067 | 0.0 | 2.37 Comm | 0.026415 | 0.026415 | 0.026415 | 0.0 | 2.83 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.09 Other | | 0.07573 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 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 : 262376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262376 -384.95119 -384.95119 232.25558 72.90162 -49.982592 673.84771 -384.95119 0 262400 -384.95364 -384.95364 -14.113879 -24.327752 43.338592 -61.352477 -384.95364 0 262500 -384.95386 -384.95386 -4.6852937 -6.1162846 -8.8344251 0.89482867 -384.95386 0 262600 -384.95386 -384.95386 -0.047313458 -0.14114497 -0.011571928 0.010776526 -384.95386 0 262700 -384.95386 -384.95386 -0.080521364 0.2220066 -0.44924035 -0.014330345 -384.95386 0 262800 -384.95386 -384.95386 0.0019454849 0.089509798 -0.19591833 0.11224499 -384.95386 0 262900 -384.95386 -384.95386 0.00047126315 0.0007411269 0.00019351425 0.00047914829 -384.95386 0 263000 -384.95386 -384.95386 -4.6810333e-06 -9.2536693e-06 1.5075158e-07 -4.9401822e-06 -384.95386 0 263100 -384.95386 -384.95386 5.0060239e-06 5.6609373e-06 5.0269627e-06 4.3301716e-06 -384.95386 0 263142 -384.95386 -384.95386 3.948436e-08 5.3809227e-08 4.4334858e-08 2.0308997e-08 -384.95386 0 Loop time of 0.715941 on 1 procs for 766 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 = -384.951186458 -384.953861999 -384.953861999 Force two-norm initial, final = 0.552893 6.80165e-11 Force max component initial, final = 0.519666 4.1512e-11 Final line search alpha, max atom move = 1 4.1512e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61169 | 0.61169 | 0.61169 | 0.0 | 85.44 Neigh | 0.024956 | 0.024956 | 0.024956 | 0.0 | 3.49 Comm | 0.0207 | 0.0207 | 0.0207 | 0.0 | 2.89 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.09 Other | | 0.0578 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263142 -384.89653 -384.89653 251.29927 3.3573953 -25.002624 775.54303 -384.89653 0 263200 -384.90002 -384.90002 -3.7447547 -5.4609458 -8.7932381 3.0199197 -384.90002 0 263300 -384.90007 -384.90007 -0.42366355 -2.5425691 -2.3814713 3.6530497 -384.90007 0 263400 -384.90007 -384.90007 -0.17459591 -0.10872385 -0.89679242 0.48172853 -384.90007 0 263500 -384.90007 -384.90007 0.013976831 0.031036071 0.01400061 -0.0031061869 -384.90007 0 263600 -384.90007 -384.90007 -0.015512544 -0.021454018 -0.046394911 0.021311296 -384.90007 0 263700 -384.90007 -384.90007 8.287534e-05 0.001900173 1.3019417e-05 -0.0016645664 -384.90007 0 263737 -384.90007 -384.90007 0.00045029826 0.00050989244 0.00048044056 0.00036056179 -384.90007 0 Loop time of 0.613226 on 1 procs for 595 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 = -384.896526556 -384.900071626 -384.900071626 Force two-norm initial, final = 0.63369 6.13381e-07 Force max component initial, final = 0.598236 3.93495e-07 Final line search alpha, max atom move = 1 3.93495e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51349 | 0.51349 | 0.51349 | 0.0 | 83.74 Neigh | 0.03003 | 0.03003 | 0.03003 | 0.0 | 4.90 Comm | 0.018355 | 0.018355 | 0.018355 | 0.0 | 2.99 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.10 Other | | 0.05062 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263737 -384.83774 -384.83774 250.56355 -59.049077 -7.3311733 818.0709 -384.83774 0 263800 -384.84165 -384.84165 39.926759 26.656664 70.594591 22.529021 -384.84165 0 263900 -384.84169 -384.84169 1.2411773 1.1244046 2.3708564 0.22827078 -384.84169 0 264000 -384.84169 -384.84169 -1.0639451 -0.72403706 -0.39706395 -2.0707341 -384.84169 0 264100 -384.84169 -384.84169 -0.13093226 -0.16240605 -0.0035424729 -0.22684825 -384.84169 0 264200 -384.84169 -384.84169 -0.38540702 -0.46643529 -0.72867917 0.038893405 -384.84169 0 264300 -384.84169 -384.84169 -0.067772108 -0.15052842 -0.091890039 0.039102135 -384.84169 0 264400 -384.84169 -384.84169 -0.14197119 -0.1428681 -0.012591745 -0.27045372 -384.84169 0 264460 -384.84169 -384.84169 -0.17583857 -0.17843756 -0.1039986 -0.24507957 -384.84169 0 Loop time of 0.744832 on 1 procs for 723 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 = -384.837741017 -384.841694671 -384.841694671 Force two-norm initial, final = 0.671191 0.00025011 Force max component initial, final = 0.631206 0.000189058 Final line search alpha, max atom move = 1 0.000189058 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62371 | 0.62371 | 0.62371 | 0.0 | 83.74 Neigh | 0.03859 | 0.03859 | 0.03859 | 0.0 | 5.18 Comm | 0.021941 | 0.021941 | 0.021941 | 0.0 | 2.95 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.09 Other | | 0.0598 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264460 -384.7784 -384.7784 240.13872 -106.90107 0.73432788 826.58291 -384.7784 0 264500 -384.78217 -384.78217 -52.964136 -79.320048 -46.030661 -33.541698 -384.78217 0 264600 -384.78232 -384.78232 -1.4681971 -1.6352159 -2.3637814 -0.40559407 -384.78232 0 264700 -384.78232 -384.78232 -1.5341211 -2.7842159 1.3332223 -3.1513697 -384.78232 0 264800 -384.78232 -384.78232 -0.29124652 -0.37521071 -0.41346564 -0.085063204 -384.78232 0 264900 -384.78232 -384.78232 -0.00084341877 0.014295285 0.017811037 -0.034636578 -384.78232 0 265000 -384.78232 -384.78232 -9.5516055e-06 4.5663434e-05 0.00011872576 -0.00019304401 -384.78232 0 265100 -384.78232 -384.78232 9.7271864e-06 1.3124138e-05 5.7158894e-06 1.0341532e-05 -384.78232 0 265200 -384.78232 -384.78232 1.0464594e-07 -1.873402e-06 1.2485536e-06 9.387862e-07 -384.78232 0 265242 -384.78232 -384.78232 1.4022355e-09 7.4196551e-09 1.4632467e-08 -1.7845415e-08 -384.78232 0 Loop time of 0.732533 on 1 procs for 782 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 = -384.778396269 -384.782321042 -384.782321042 Force two-norm initial, final = 0.681739 2.13433e-11 Force max component initial, final = 0.637946 1.377e-11 Final line search alpha, max atom move = 1 1.377e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62187 | 0.62187 | 0.62187 | 0.0 | 84.89 Neigh | 0.02968 | 0.02968 | 0.02968 | 0.0 | 4.05 Comm | 0.021386 | 0.021386 | 0.021386 | 0.0 | 2.92 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.09 Other | | 0.05881 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 68 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 : 265242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265242 -384.7213 -384.7213 224.32218 -136.92284 -0.19442424 810.08381 -384.7213 0 265300 -384.72489 -384.72489 -20.430423 -46.163483 -28.85824 13.730454 -384.72489 0 265400 -384.72497 -384.72497 -15.05825 -28.324395 -26.157837 9.3074812 -384.72497 0 265500 -384.72499 -384.72499 -4.2053558 -6.926745 -7.4154434 1.7261211 -384.72499 0 265600 -384.72499 -384.72499 0.51557665 0.35924012 0.38700768 0.80048216 -384.72499 0 265700 -384.72499 -384.72499 0.32934535 0.76462051 -0.58945869 0.81287423 -384.72499 0 265800 -384.72499 -384.72499 0.034999969 0.030127828 -0.020821714 0.095693794 -384.72499 0 265900 -384.72499 -384.72499 0.041833711 0.099276516 0.048579608 -0.022354991 -384.72499 0 266000 -384.72499 -384.72499 -0.011616221 -0.0020932295 0.038813757 -0.071569191 -384.72499 0 266100 -384.72499 -384.72499 0.0018157839 0.0031228786 0.0020873079 0.00023716533 -384.72499 0 266200 -384.72499 -384.72499 2.0478242e-05 0.0016808308 -0.00095761155 -0.0006617845 -384.72499 0 266300 -384.72499 -384.72499 4.7084146e-05 -3.916995e-06 0.00015954787 -1.4378435e-05 -384.72499 0 266400 -384.72499 -384.72499 3.549836e-05 3.6683165e-05 9.3994164e-06 6.0412499e-05 -384.72499 0 266500 -384.72499 -384.72499 -4.8021236e-08 -7.5022489e-08 -2.8656193e-08 -4.0385026e-08 -384.72499 0 266520 -384.72499 -384.72499 -2.6873717e-08 -4.8472814e-09 -5.1141497e-08 -2.4632373e-08 -384.72499 0 Loop time of 1.24635 on 1 procs for 1278 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 = -384.721302279 -384.724990011 -384.724990011 Force two-norm initial, final = 0.670474 4.42885e-11 Force max component initial, final = 0.625375 3.94895e-11 Final line search alpha, max atom move = 1 3.94895e-11 Iterations, force evaluations = 1278 2556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0215 | 1.0215 | 1.0215 | 0.0 | 81.96 Neigh | 0.088416 | 0.088416 | 0.088416 | 0.0 | 7.09 Comm | 0.038167 | 0.038167 | 0.038167 | 0.0 | 3.06 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.0011477 | 0.0011477 | 0.0011477 | 0.0 | 0.09 Other | | 0.09685 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 209 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266520 -384.66897 -384.66897 214.74049 -134.00178 4.8673613 773.35589 -384.66897 0 266600 -384.67214 -384.67214 -104.93855 -140.98717 -100.67086 -73.157607 -384.67214 0 266700 -384.67217 -384.67217 2.6014712 0.67446314 0.38609448 6.743856 -384.67217 0 266800 -384.67217 -384.67217 1.2947254 -0.082465418 -0.61310516 4.5797467 -384.67217 0 266900 -384.67217 -384.67217 -0.23487154 -0.083806172 -0.40190642 -0.21890204 -384.67217 0 267000 -384.67217 -384.67217 0.15295812 0.039524119 0.32334213 0.096008123 -384.67217 0 267100 -384.67217 -384.67217 -0.16936016 -0.11939241 -0.25770879 -0.13097928 -384.67217 0 267200 -384.67217 -384.67217 0.090114176 0.16075731 0.060581614 0.049003602 -384.67217 0 267300 -384.67217 -384.67217 6.8083475e-05 -0.0012444503 -0.00084398288 0.0022926836 -384.67217 0 267400 -384.67217 -384.67217 -0.0010133659 -0.00090976351 -0.0014004983 -0.00072983602 -384.67217 0 267500 -384.67217 -384.67217 -5.3045435e-05 0.00016415976 -0.00029719768 -2.6098389e-05 -384.67217 0 267600 -384.67217 -384.67217 -6.8850839e-08 6.9373424e-06 -5.1295737e-06 -2.0143213e-06 -384.67217 0 267685 -384.67217 -384.67217 6.1466386e-08 1.2725657e-07 -5.4336491e-08 1.1147908e-07 -384.67217 0 Loop time of 1.28956 on 1 procs for 1165 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 = -384.668969436 -384.672171131 -384.672171131 Force two-norm initial, final = 0.638535 1.37685e-10 Force max component initial, final = 0.597175 9.83113e-11 Final line search alpha, max atom move = 1 9.83113e-11 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1276 | 1.1276 | 1.1276 | 0.0 | 87.44 Neigh | 0.033436 | 0.033436 | 0.033436 | 0.0 | 2.59 Comm | 0.032674 | 0.032674 | 0.032674 | 0.0 | 2.53 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.08 Other | | 0.09457 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267685 -384.62316 -384.62316 209.55554 -100.86685 13.893942 715.63953 -384.62316 0 267700 -384.62544 -384.62544 -8.956663 95.706309 39.840009 -162.41631 -384.62544 0 267800 -384.62575 -384.62575 2.6732499 4.470085 5.9005992 -2.3509346 -384.62575 0 267900 -384.62576 -384.62576 4.3422072 6.1581459 6.7985836 0.069892054 -384.62576 0 268000 -384.62576 -384.62576 1.3170151 1.7216537 1.9193214 0.31007003 -384.62576 0 268100 -384.62576 -384.62576 0.046076649 0.22965403 -0.091892509 0.00046842103 -384.62576 0 268200 -384.62576 -384.62576 0.0048188303 -0.00086056634 0.0086774586 0.0066395986 -384.62576 0 268300 -384.62576 -384.62576 0.0077592945 0.0037103772 -0.0064926322 0.026060138 -384.62576 0 268400 -384.62576 -384.62576 -0.010309289 -0.030087686 -0.030128322 0.029288141 -384.62576 0 268500 -384.62576 -384.62576 -7.0186685e-05 -0.00019884568 0.00011416896 -0.00012588333 -384.62576 0 268600 -384.62576 -384.62576 -1.7646285e-06 -1.6477962e-06 -1.700472e-06 -1.9456173e-06 -384.62576 0 268648 -384.62576 -384.62576 -4.1852486e-08 -4.2297248e-08 -2.3239396e-08 -6.0020813e-08 -384.62576 0 Loop time of 0.897075 on 1 procs for 963 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 = -384.623157562 -384.625763801 -384.625763801 Force two-norm initial, final = 0.586728 6.98014e-11 Force max component initial, final = 0.552753 4.6353e-11 Final line search alpha, max atom move = 1 4.6353e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76263 | 0.76263 | 0.76263 | 0.0 | 85.01 Neigh | 0.036573 | 0.036573 | 0.036573 | 0.0 | 4.08 Comm | 0.025886 | 0.025886 | 0.025886 | 0.0 | 2.89 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.09 Other | | 0.07096 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268648 -384.58483 -384.58483 194.85926 -59.858931 21.073773 623.36295 -384.58483 0 268700 -384.58675 -384.58675 -6.214384 -7.6829891 27.098656 -38.058819 -384.58675 0 268800 -384.58681 -384.58681 0.20596996 -1.8000011 0.73192784 1.6859831 -384.58681 0 268900 -384.58681 -384.58681 -0.67944319 -1.0793431 -0.33679734 -0.62218918 -384.58681 0 269000 -384.58681 -384.58681 -0.045974242 -0.048919529 0.054017745 -0.14302094 -384.58681 0 269100 -384.58681 -384.58681 0.0010289227 -0.0060034576 0.024777635 -0.015687409 -384.58681 0 269200 -384.58681 -384.58681 0.00032710554 0.0004147819 0.00015773582 0.0004087989 -384.58681 0 269300 -384.58681 -384.58681 2.8649313e-06 -1.6353494e-05 4.0388261e-06 2.0909462e-05 -384.58681 0 269400 -384.58681 -384.58681 4.9177044e-08 2.7352225e-07 -2.3480769e-07 1.0881658e-07 -384.58681 0 269422 -384.58681 -384.58681 -5.6538486e-09 -6.7984604e-09 -7.9122339e-09 -2.2508516e-09 -384.58681 0 Loop time of 0.749061 on 1 procs for 774 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 = -384.58482868 -384.586813587 -384.586813587 Force two-norm initial, final = 0.507795 1.14996e-11 Force max component initial, final = 0.481598 6.11426e-12 Final line search alpha, max atom move = 1 6.11426e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62982 | 0.62982 | 0.62982 | 0.0 | 84.08 Neigh | 0.036552 | 0.036552 | 0.036552 | 0.0 | 4.88 Comm | 0.021996 | 0.021996 | 0.021996 | 0.0 | 2.94 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.10 Other | | 0.05983 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269422 -384.55416 -384.55416 168.21807 -38.422552 19.749564 523.32721 -384.55416 0 269500 -384.55547 -384.55547 3.7741323 7.0011433 7.1518575 -2.8306037 -384.55547 0 269600 -384.55549 -384.55549 3.4918133 4.9357449 5.0564149 0.48328024 -384.55549 0 269700 -384.55549 -384.55549 -0.68654976 -0.27503702 -0.064083621 -1.7205286 -384.55549 0 269800 -384.55549 -384.55549 0.01703463 -0.19903509 0.13920495 0.11093403 -384.55549 0 269900 -384.55549 -384.55549 -0.12956987 -0.14020548 -0.21219165 -0.036312466 -384.55549 0 270000 -384.55549 -384.55549 -0.016895291 -0.043211183 0.0043397322 -0.011814422 -384.55549 0 270100 -384.55549 -384.55549 -0.033224853 -0.0099043978 -0.033943895 -0.055826266 -384.55549 0 270200 -384.55549 -384.55549 -0.0013270648 -0.001093343 -0.0017814495 -0.0011064019 -384.55549 0 270300 -384.55549 -384.55549 8.2181577e-08 1.2447732e-06 8.6522947e-07 -1.863458e-06 -384.55549 0 270400 -384.55549 -384.55549 1.3666032e-07 2.2955554e-07 2.3246024e-07 -5.2034808e-08 -384.55549 0 270422 -384.55549 -384.55549 -1.0009325e-07 -8.1422947e-08 -1.6677595e-07 -5.2080867e-08 -384.55549 0 Loop time of 0.982652 on 1 procs for 1000 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.554158283 -384.555489395 -384.555489395 Force two-norm initial, final = 0.424989 1.50146e-10 Force max component initial, final = 0.404413 1.28905e-10 Final line search alpha, max atom move = 1 1.28905e-10 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81522 | 0.81522 | 0.81522 | 0.0 | 82.96 Neigh | 0.058078 | 0.058078 | 0.058078 | 0.0 | 5.91 Comm | 0.029627 | 0.029627 | 0.029627 | 0.0 | 3.01 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.09 Other | | 0.07868 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 126 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270422 -384.53087 -384.53087 125.91443 -35.068055 15.731327 397.08003 -384.53087 0 270500 -384.53162 -384.53162 6.2382979 16.898377 17.032428 -15.215911 -384.53162 0 270600 -384.53162 -384.53162 -3.0864481 -0.096060879 -0.44965022 -8.7136333 -384.53162 0 270700 -384.53162 -384.53162 0.10742427 0.11522646 0.011890523 0.19515582 -384.53162 0 270800 -384.53162 -384.53162 0.012456819 0.025916894 -0.010676011 0.022129575 -384.53162 0 270900 -384.53162 -384.53162 3.3806582e-05 0.00029572942 0.00047809822 -0.00067240789 -384.53162 0 271000 -384.53162 -384.53162 -3.316729e-06 -2.7881287e-06 -3.3837585e-06 -3.7782997e-06 -384.53162 0 271100 -384.53162 -384.53162 6.8254642e-09 3.3607855e-08 1.7102302e-08 -3.0233765e-08 -384.53162 0 271163 -384.53162 -384.53162 -4.8518658e-09 -4.7761963e-08 3.1299513e-09 3.0076414e-08 -384.53162 0 Loop time of 0.713429 on 1 procs for 741 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 = -384.530865456 -384.531624095 -384.531624095 Force two-norm initial, final = 0.322094 4.38647e-11 Force max component initial, final = 0.306912 3.6924e-11 Final line search alpha, max atom move = 1 3.6924e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60151 | 0.60151 | 0.60151 | 0.0 | 84.31 Neigh | 0.032522 | 0.032522 | 0.032522 | 0.0 | 4.56 Comm | 0.021056 | 0.021056 | 0.021056 | 0.0 | 2.95 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.09 Other | | 0.05759 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271163 -384.51517 -384.51517 80.42936 -36.264399 6.9210242 270.63146 -384.51517 0 271200 -384.51549 -384.51549 3.9257939 6.8306894 0.62833645 4.3183559 -384.51549 0 271300 -384.5155 -384.5155 -3.7287093 -0.78550998 -0.66373748 -9.7368806 -384.5155 0 271400 -384.5155 -384.5155 -0.93044123 0.31833965 0.065169755 -3.1748331 -384.5155 0 271500 -384.5155 -384.5155 -0.13391351 0.03729293 -0.15030913 -0.28872434 -384.5155 0 271600 -384.5155 -384.5155 -0.076633563 -0.15645485 -0.03328877 -0.040157066 -384.5155 0 271700 -384.5155 -384.5155 0.034314745 0.079251526 0.03255873 -0.0088660208 -384.5155 0 271800 -384.5155 -384.5155 -0.004068646 -0.016490633 0.026248436 -0.021963742 -384.5155 0 271900 -384.5155 -384.5155 -0.010115799 -0.0026655092 -0.012051845 -0.015630042 -384.5155 0 272000 -384.5155 -384.5155 0.0004952227 0.00040684227 0.00026339837 0.00081542746 -384.5155 0 272100 -384.5155 -384.5155 -2.3446513e-07 -1.4743943e-07 -9.1477459e-08 -4.6447848e-07 -384.5155 0 272200 -384.5155 -384.5155 -1.2994774e-08 -7.869756e-08 -1.9884114e-08 5.9597351e-08 -384.5155 0 272240 -384.5155 -384.5155 -4.4818038e-09 -2.3290562e-09 1.6626713e-09 -1.2779026e-08 -384.5155 0 Loop time of 0.979315 on 1 procs for 1077 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 = -384.515168271 -384.515504174 -384.515504174 Force two-norm initial, final = 0.219855 1.04568e-11 Force max component initial, final = 0.20921 9.87833e-12 Final line search alpha, max atom move = 1 9.87833e-12 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84378 | 0.84378 | 0.84378 | 0.0 | 86.16 Neigh | 0.026266 | 0.026266 | 0.026266 | 0.0 | 2.68 Comm | 0.028563 | 0.028563 | 0.028563 | 0.0 | 2.92 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.09 Other | | 0.07961 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 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 : 272240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272240 -384.50772 -384.50772 42.337591 -14.934472 0.89001137 141.05723 -384.50772 0 272300 -384.50781 -384.50781 -1.7249847 -1.0864087 -1.6799304 -2.408615 -384.50781 0 272400 -384.50781 -384.50781 0.026027795 -0.018681491 0.079700939 0.017063938 -384.50781 0 272500 -384.50781 -384.50781 0.03382303 0.015941048 0.084864064 0.00066397662 -384.50781 0 272600 -384.50781 -384.50781 0.074197639 0.11153353 0.10976726 0.001292125 -384.50781 0 272700 -384.50781 -384.50781 -0.0032920869 -0.0035312493 -0.0013740863 -0.0049709251 -384.50781 0 272796 -384.50781 -384.50781 4.1855267e-06 -0.00011727518 2.2299646e-05 0.00010753211 -384.50781 0 Loop time of 0.553778 on 1 procs for 556 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 = -384.507721197 -384.507809063 -384.507809063 Force two-norm initial, final = 0.113432 2.93829e-07 Force max component initial, final = 0.109055 9.0675e-08 Final line search alpha, max atom move = 1 9.0675e-08 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48541 | 0.48541 | 0.48541 | 0.0 | 87.65 Neigh | 0.0059385 | 0.0059385 | 0.0059385 | 0.0 | 1.07 Comm | 0.015227 | 0.015227 | 0.015227 | 0.0 | 2.75 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.09 Other | | 0.04659 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 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 : 272796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272796 -384.50901 -384.50901 15.00905 26.542693 -4.9301605 23.414616 -384.50901 0 272800 -384.50901 -384.50901 -2.1071127 -1.2215491 -22.645468 17.545679 -384.50901 0 272900 -384.50902 -384.50902 -0.33956025 -1.1410917 0.0098908554 0.11252011 -384.50902 0 273000 -384.50902 -384.50902 -0.14997683 0.13852732 0.042877618 -0.63133542 -384.50902 0 273100 -384.50902 -384.50902 -0.12916829 -0.0059624943 -0.090515009 -0.29102736 -384.50902 0 273200 -384.50902 -384.50902 -0.54712196 -0.31305806 -0.54711911 -0.7811887 -384.50902 0 273300 -384.50902 -384.50902 -0.088900939 -0.040982274 -0.1065123 -0.11920824 -384.50902 0 273400 -384.50902 -384.50902 -0.00037330854 -0.0024499637 0.0031950361 -0.001864998 -384.50902 0 273500 -384.50902 -384.50902 -6.1261082e-07 6.1659471e-05 -9.066171e-05 2.7164407e-05 -384.50902 0 273581 -384.50902 -384.50902 -6.1969912e-09 -1.1108225e-08 -2.6641267e-08 1.9158519e-08 -384.50902 0 Loop time of 0.842834 on 1 procs for 785 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 = -384.509010256 -384.509017343 -384.509017343 Force two-norm initial, final = 0.0288662 3.45716e-11 Force max component initial, final = 0.020522 2.05988e-11 Final line search alpha, max atom move = 1 2.05988e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73765 | 0.73765 | 0.73765 | 0.0 | 87.52 Neigh | 0.0054431 | 0.0054431 | 0.0054431 | 0.0 | 0.65 Comm | 0.024581 | 0.024581 | 0.024581 | 0.0 | 2.92 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.09 Other | | 0.07422 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273581 -384.51882 -384.51882 -21.791555 56.297938 -10.770235 -110.90237 -384.51882 0 273600 -384.5189 -384.5189 11.024502 22.062739 7.9508399 3.0599271 -384.5189 0 273700 -384.5189 -384.5189 -1.7511398 0.034542045 0.027144079 -5.3151055 -384.5189 0 273800 -384.51891 -384.51891 -0.47341153 -0.1612554 -0.16005706 -1.0989221 -384.51891 0 273900 -384.51891 -384.51891 -0.072029552 -0.15350456 -0.19301842 0.13043432 -384.51891 0 274000 -384.51891 -384.51891 -0.11554498 -0.1979666 -0.070755694 -0.077912633 -384.51891 0 274091 -384.51891 -384.51891 -0.0026895504 -0.0035036485 -0.0041794551 -0.00038554771 -384.51891 0 Loop time of 0.549687 on 1 procs for 510 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 = -384.518816408 -384.51890607 -384.51890607 Force two-norm initial, final = 0.102189 7.0522e-06 Force max component initial, final = 0.0857474 3.23143e-06 Final line search alpha, max atom move = 1 3.23143e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.459 | 0.459 | 0.459 | 0.0 | 83.50 Neigh | 0.027429 | 0.027429 | 0.027429 | 0.0 | 4.99 Comm | 0.016478 | 0.016478 | 0.016478 | 0.0 | 3.00 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.09 Other | | 0.04617 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274091 -384.53637 -384.53637 -72.104706 54.628412 -16.320959 -254.62157 -384.53637 0 274100 -384.53665 -384.53665 50.712328 104.09366 39.449376 8.5939503 -384.53665 0 274200 -384.53673 -384.53673 -5.2393973 -0.84734199 -1.5709176 -13.299932 -384.53673 0 274300 -384.53674 -384.53674 -2.0287677 0.1180717 -0.19513514 -6.0092397 -384.53674 0 274400 -384.53674 -384.53674 -0.44398173 -0.13297677 -0.21689176 -0.98207667 -384.53674 0 274500 -384.53674 -384.53674 0.14222095 0.82539875 0.2534226 -0.6521585 -384.53674 0 274600 -384.53674 -384.53674 -0.58605603 -0.61259036 -0.70647709 -0.43910064 -384.53674 0 274700 -384.53674 -384.53674 0.063751682 0.041472036 0.046916035 0.10286697 -384.53674 0 274800 -384.53674 -384.53674 -0.020991937 0.007717369 -0.026359735 -0.044333445 -384.53674 0 274900 -384.53674 -384.53674 -0.0012288198 -0.0038165602 -0.0073008918 0.0074309926 -384.53674 0 275000 -384.53674 -384.53674 0.0022628031 0.0016852356 0.0035224401 0.0015807335 -384.53674 0 275100 -384.53674 -384.53674 7.8676038e-05 -9.7423552e-05 0.00069837462 -0.00036492295 -384.53674 0 275200 -384.53674 -384.53674 1.33449e-06 4.9158213e-05 -2.2876206e-05 -2.2278537e-05 -384.53674 0 275300 -384.53674 -384.53674 -5.6427941e-08 -4.2966807e-08 -1.3137758e-07 5.0605594e-09 -384.53674 0 275339 -384.53674 -384.53674 1.5042355e-09 3.75233e-09 1.9028587e-09 -1.1424823e-09 -384.53674 0 Loop time of 1.33775 on 1 procs for 1248 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 = -384.536372203 -384.536739892 -384.536739892 Force two-norm initial, final = 0.211615 6.59268e-12 Force max component initial, final = 0.196861 2.90065e-12 Final line search alpha, max atom move = 1 2.90065e-12 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1195 | 1.1195 | 1.1195 | 0.0 | 83.68 Neigh | 0.063671 | 0.063671 | 0.063671 | 0.0 | 4.76 Comm | 0.040051 | 0.040051 | 0.040051 | 0.0 | 2.99 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.02 Modify | 0.0012665 | 0.0012665 | 0.0012665 | 0.0 | 0.09 Other | | 0.113 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 129 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275339 -384.56116 -384.56116 -130.46202 35.84684 -22.598813 -404.63409 -384.56116 0 275400 -384.56198 -384.56198 -18.524692 -32.357692 -37.586797 14.370413 -384.56198 0 275500 -384.56202 -384.56202 -10.610922 -14.419791 -15.026026 -2.3869476 -384.56202 0 275600 -384.56202 -384.56202 -5.7575625 -7.2379706 -7.5394552 -2.4952617 -384.56202 0 275700 -384.56202 -384.56202 -1.2572306 -1.133724 0.083911602 -2.7218793 -384.56202 0 275800 -384.56202 -384.56202 0.15159456 -0.0012777846 0.34903884 0.10702264 -384.56202 0 275900 -384.56202 -384.56202 0.080507385 -0.062794556 0.17180894 0.13250777 -384.56202 0 276000 -384.56202 -384.56202 0.047828234 0.02341544 -0.0089072832 0.12897655 -384.56202 0 276100 -384.56202 -384.56202 -0.039610979 -0.058983455 -0.05297451 -0.0068749727 -384.56202 0 276200 -384.56202 -384.56202 0.00058730337 0.0028541549 -7.1773688e-05 -0.0010204712 -384.56202 0 276300 -384.56202 -384.56202 -0.00012379511 -0.00029601594 -0.0008984602 0.00082309082 -384.56202 0 276400 -384.56202 -384.56202 -3.8215861e-05 -6.9417632e-05 -7.9110887e-06 -3.7318864e-05 -384.56202 0 276500 -384.56202 -384.56202 -1.3438658e-08 -2.6047633e-08 -1.6373146e-08 2.1048052e-09 -384.56202 0 276556 -384.56202 -384.56202 8.2245395e-09 -1.1196717e-09 6.666487e-09 1.9126803e-08 -384.56202 0 Loop time of 1.41151 on 1 procs for 1217 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 = -384.561160288 -384.562022959 -384.562022959 Force two-norm initial, final = 0.328417 1.64829e-11 Force max component initial, final = 0.312812 1.47872e-11 Final line search alpha, max atom move = 1 1.47872e-11 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1421 | 1.1421 | 1.1421 | 0.0 | 80.91 Neigh | 0.1038 | 0.1038 | 0.1038 | 0.0 | 7.35 Comm | 0.045029 | 0.045029 | 0.045029 | 0.0 | 3.19 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.02 Modify | 0.001318 | 0.001318 | 0.001318 | 0.0 | 0.09 Other | | 0.119 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 206 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276556 -384.59349 -384.59349 -184.30599 25.42362 -29.882099 -548.45949 -384.59349 0 276600 -384.59492 -384.59492 18.600239 16.115525 1.7783157 37.906877 -384.59492 0 276700 -384.59499 -384.59499 9.8344031 2.4586919 1.0630987 25.981419 -384.59499 0 276800 -384.595 -384.595 2.4760216 0.012421758 -0.27871946 7.6943625 -384.595 0 276900 -384.595 -384.595 0.40034663 -0.12002736 -0.20468704 1.5257543 -384.595 0 277000 -384.595 -384.595 -0.52020538 -0.23955955 -0.25021266 -1.0708439 -384.595 0 277100 -384.595 -384.595 -0.21493654 -0.14501246 0.22449644 -0.72429359 -384.595 0 277200 -384.595 -384.595 0.0032653893 0.082880232 -0.033154575 -0.039929488 -384.595 0 277300 -384.595 -384.595 0.0011626233 0.024910912 -0.075743037 0.054319995 -384.595 0 277400 -384.595 -384.595 -0.00030214587 -0.001361819 -7.0370774e-05 0.00052575221 -384.595 0 277500 -384.595 -384.595 -3.1706937e-05 4.3050629e-05 -3.8635048e-05 -9.9536393e-05 -384.595 0 277600 -384.595 -384.595 -4.3638464e-06 2.9422547e-06 -6.5263461e-06 -9.5074479e-06 -384.595 0 277700 -384.595 -384.595 1.9864385e-08 1.2108325e-08 4.4135919e-08 3.3489107e-09 -384.595 0 277717 -384.595 -384.595 2.3655932e-10 3.749918e-09 4.531304e-09 -7.571544e-09 -384.595 0 Loop time of 1.94425 on 1 procs for 1161 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 = -384.593490262 -384.595003015 -384.595003015 Force two-norm initial, final = 0.442628 7.9254e-12 Force max component initial, final = 0.423927 5.85284e-12 Final line search alpha, max atom move = 1 5.85284e-12 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5731 | 1.5731 | 1.5731 | 0.0 | 80.91 Neigh | 0.10037 | 0.10037 | 0.10037 | 0.0 | 5.16 Comm | 0.07217 | 0.07217 | 0.07217 | 0.0 | 3.71 Output | 0.01589 | 0.01589 | 0.01589 | 0.0 | 0.82 Modify | 0.0011749 | 0.0011749 | 0.0011749 | 0.0 | 0.06 Other | | 0.1815 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 211 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277717 -384.63404 -384.63404 -216.76156 42.719967 -29.079842 -663.92479 -384.63404 0 277800 -384.63626 -384.63626 -33.20052 -27.65485 -20.372513 -51.574196 -384.63626 0 277900 -384.63632 -384.63632 -5.1261515 -1.3097977 -0.37313966 -13.695517 -384.63632 0 278000 -384.63633 -384.63633 -1.6111269 -0.37078739 -0.14640384 -4.3161893 -384.63633 0 278100 -384.63633 -384.63633 0.50541891 0.80113601 0.59059246 0.12452824 -384.63633 0 278200 -384.63633 -384.63633 -0.21882252 -0.54788584 -0.090496983 -0.018084724 -384.63633 0 278300 -384.63633 -384.63633 -0.10578752 -0.073680934 -0.081295892 -0.16238574 -384.63633 0 278340 -384.63633 -384.63633 -0.10132397 -0.17075019 -0.11378305 -0.019438677 -384.63633 0 Loop time of 1.08691 on 1 procs for 623 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 = -384.634044586 -384.636330507 -384.636330507 Force two-norm initial, final = 0.535861 0.000197576 Force max component initial, final = 0.513059 0.000131899 Final line search alpha, max atom move = 1 0.000131899 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78715 | 0.78715 | 0.78715 | 0.0 | 72.42 Neigh | 0.16906 | 0.16906 | 0.16906 | 0.0 | 15.55 Comm | 0.04485 | 0.04485 | 0.04485 | 0.0 | 4.13 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.06 Other | | 0.08503 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 252 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278340 -384.68302 -384.68302 -233.48538 74.535335 -23.390197 -751.60129 -384.68302 0 278400 -384.68591 -384.68591 15.398044 14.30147 11.600711 20.291951 -384.68591 0 278500 -384.68599 -384.68599 0.14846614 0.22928067 -0.40974726 0.625865 -384.68599 0 278600 -384.68599 -384.68599 -0.10092635 -0.12599114 -0.11779945 -0.058988457 -384.68599 0 278700 -384.68599 -384.68599 -0.02814492 -0.064808718 -0.10213269 0.082506646 -384.68599 0 278800 -384.68599 -384.68599 0.027979247 0.024057189 0.045384939 0.014495612 -384.68599 0 278900 -384.68599 -384.68599 0.017162205 0.012480363 0.029818158 0.0091880942 -384.68599 0 278949 -384.68599 -384.68599 -0.0047350948 -0.013245662 -0.0046706338 0.0037110117 -384.68599 0 Loop time of 0.851358 on 1 procs for 609 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 = -384.683019456 -384.68598702 -384.68598702 Force two-norm initial, final = 0.608765 1.58888e-05 Force max component initial, final = 0.580646 1.02282e-05 Final line search alpha, max atom move = 1 1.02282e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71055 | 0.71055 | 0.71055 | 0.0 | 83.46 Neigh | 0.042609 | 0.042609 | 0.042609 | 0.0 | 5.00 Comm | 0.022307 | 0.022307 | 0.022307 | 0.0 | 2.62 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.08 Other | | 0.0751 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 86 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278949 -384.73936 -384.73936 -237.91036 100.21375 -11.709322 -802.23551 -384.73936 0 279000 -384.74269 -384.74269 -2.4180006 21.337307 20.654809 -49.246118 -384.74269 0 279100 -384.74288 -384.74288 -0.86523318 -0.16758654 -3.7371052 1.3089922 -384.74288 0 279200 -384.74289 -384.74289 -0.62360649 0.12646782 -1.4418517 -0.55543564 -384.74289 0 279300 -384.74289 -384.74289 -0.24357184 -0.30997427 -0.23630968 -0.18443158 -384.74289 0 279400 -384.74289 -384.74289 -0.059766435 0.050795413 -0.17111224 -0.058982479 -384.74289 0 279500 -384.74289 -384.74289 -0.064858369 -0.10042375 -0.015759118 -0.078392242 -384.74289 0 279519 -384.74289 -384.74289 0.019079609 -0.0040670126 0.0054052852 0.055900555 -384.74289 0 Loop time of 0.800285 on 1 procs for 570 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 = -384.739356653 -384.742886538 -384.742886538 Force two-norm initial, final = 0.653165 5.80473e-05 Force max component initial, final = 0.61958 4.3181e-05 Final line search alpha, max atom move = 1 4.3181e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65254 | 0.65254 | 0.65254 | 0.0 | 81.54 Neigh | 0.063064 | 0.063064 | 0.063064 | 0.0 | 7.88 Comm | 0.023099 | 0.023099 | 0.023099 | 0.0 | 2.89 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.08 Other | | 0.06082 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279519 -384.80111 -384.80111 -247.88155 92.560325 -11.374705 -824.83026 -384.80111 0 279600 -384.80498 -384.80498 8.0035173 6.3944019 -1.275866 18.892016 -384.80498 0 279700 -384.80502 -384.80502 0.5040339 1.3089908 0.50570567 -0.30259471 -384.80502 0 279800 -384.80502 -384.80502 -0.25824138 -0.71095364 0.22853282 -0.29230333 -384.80502 0 279900 -384.80502 -384.80502 0.032780242 -0.023110529 0.096893515 0.024557741 -384.80502 0 280000 -384.80502 -384.80502 0.0074681992 0.016239641 -0.003833495 0.0099984514 -384.80502 0 280100 -384.80502 -384.80502 0.0029652249 -0.00042313868 0.0051842717 0.0041345416 -384.80502 0 280200 -384.80502 -384.80502 0.00097197896 0.001841777 0.0010860031 -1.1843209e-05 -384.80502 0 280300 -384.80502 -384.80502 8.6112455e-10 1.6841009e-08 3.0143834e-08 -4.4401469e-08 -384.80502 0 280323 -384.80502 -384.80502 -2.9843554e-08 -2.2336916e-08 -1.6251535e-08 -5.0942212e-08 -384.80502 0 Loop time of 1.06899 on 1 procs for 804 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 = -384.801112748 -384.805019246 -384.805019246 Force two-norm initial, final = 0.672549 6.62077e-11 Force max component initial, final = 0.636839 3.934e-11 Final line search alpha, max atom move = 1 3.934e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89926 | 0.89926 | 0.89926 | 0.0 | 84.12 Neigh | 0.041445 | 0.041445 | 0.041445 | 0.0 | 3.88 Comm | 0.036786 | 0.036786 | 0.036786 | 0.0 | 3.44 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.08 Other | | 0.0905 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 86 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280323 -384.86564 -384.86564 -254.78089 67.031607 -11.117909 -820.25637 -384.86564 0 280400 -384.86961 -384.86961 -3.9449829 -12.644608 -13.146198 13.955857 -384.86961 0 280500 -384.86968 -384.86968 -6.3959382 -13.761982 -15.03134 9.6055071 -384.86968 0 280600 -384.8697 -384.8697 -2.1643841 -3.9005559 -4.1832359 1.5906395 -384.8697 0 280700 -384.8697 -384.8697 -1.46607 -2.1462779 -1.6164569 -0.63547513 -384.8697 0 280800 -384.8697 -384.8697 -0.73547795 -0.8448891 -0.53538438 -0.82616038 -384.8697 0 280900 -384.8697 -384.8697 -0.27420331 -0.38224539 0.02391925 -0.4642838 -384.8697 0 281000 -384.8697 -384.8697 -0.29078027 -0.38022405 -0.0091105802 -0.48300619 -384.8697 0 281100 -384.8697 -384.8697 0.17941216 0.14341203 -0.00074467323 0.39556913 -384.8697 0 281200 -384.8697 -384.8697 0.083373521 0.094145048 0.0032930931 0.15268242 -384.8697 0 281300 -384.8697 -384.8697 0.049710451 0.067727495 0.089021282 -0.0076174241 -384.8697 0 281400 -384.8697 -384.8697 0.04079313 0.012237267 0.07093763 0.039204494 -384.8697 0 281500 -384.8697 -384.8697 0.00044795357 -1.3819859e-06 0.00032753602 0.0010177067 -384.8697 0 281600 -384.8697 -384.8697 1.5211101e-06 1.5189294e-06 1.6437524e-06 1.4006485e-06 -384.8697 0 281700 -384.8697 -384.8697 7.2136499e-08 1.5904385e-07 1.0624703e-07 -4.8881385e-08 -384.8697 0 281720 -384.8697 -384.8697 9.2993148e-08 9.4617999e-08 6.4415414e-08 1.1994603e-07 -384.8697 0 Loop time of 2.75388 on 1 procs for 1397 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.865641022 -384.869699366 -384.869699366 Force two-norm initial, final = 0.66879 1.30625e-10 Force max component initial, final = 0.633121 9.26016e-11 Final line search alpha, max atom move = 1 9.26016e-11 Iterations, force evaluations = 1397 2794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.219 | 2.219 | 2.219 | 0.0 | 80.58 Neigh | 0.24564 | 0.24564 | 0.24564 | 0.0 | 8.92 Comm | 0.062907 | 0.062907 | 0.062907 | 0.0 | 2.28 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0014827 | 0.0014827 | 0.0014827 | 0.0 | 0.05 Other | | 0.2246 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 290 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281720 -384.92959 -384.92959 -249.40329 33.776365 -3.1847766 -778.80145 -384.92959 0 281800 -384.93337 -384.93337 8.3030945 18.090463 0.72851699 6.0903032 -384.93337 0 281900 -384.9334 -384.9334 -0.35820146 0.66501982 -0.034077094 -1.7055471 -384.9334 0 282000 -384.93341 -384.93341 -0.35046202 -0.12847893 -0.43870153 -0.4842056 -384.93341 0 282100 -384.93341 -384.93341 0.32870379 0.28135611 0.27254882 0.43220645 -384.93341 0 282200 -384.93341 -384.93341 -0.049113701 -0.11150852 -0.03744609 0.0016135125 -384.93341 0 282300 -384.93341 -384.93341 -0.0030312695 -0.015948932 -0.0035136219 0.010368745 -384.93341 0 282400 -384.93341 -384.93341 -0.002366125 0.014014223 -0.0012547618 -0.019857836 -384.93341 0 282500 -384.93341 -384.93341 -0.00044293142 -0.00028348152 -0.00052398475 -0.00052132798 -384.93341 0 282600 -384.93341 -384.93341 3.2751172e-06 3.2782304e-06 2.8497391e-06 3.697382e-06 -384.93341 0 282700 -384.93341 -384.93341 -1.3682944e-08 7.1143662e-09 -4.8837721e-08 6.7452178e-10 -384.93341 0 282715 -384.93341 -384.93341 2.6833415e-09 9.8521386e-09 -8.7319078e-09 6.9297938e-09 -384.93341 0 Loop time of 1.2815 on 1 procs for 995 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.929587662 -384.933406009 -384.933406009 Force two-norm initial, final = 0.634774 1.75564e-11 Force max component initial, final = 0.600947 7.5985e-12 Final line search alpha, max atom move = 1 7.5985e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0773 | 1.0773 | 1.0773 | 0.0 | 84.07 Neigh | 0.060269 | 0.060269 | 0.060269 | 0.0 | 4.70 Comm | 0.033728 | 0.033728 | 0.033728 | 0.0 | 2.63 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.02 Modify | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.08 Other | | 0.1089 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282715 -384.98851 -384.98851 -231.92588 -9.2349152 13.947973 -700.49071 -384.98851 0 282800 -384.99168 -384.99168 4.142389 4.075833 4.2506 4.1007339 -384.99168 0 282900 -384.9917 -384.9917 -1.3118168 -2.1454819 -1.0436878 -0.74628075 -384.9917 0 283000 -384.9917 -384.9917 -0.50880338 -0.45355724 -0.51525206 -0.55760085 -384.9917 0 283100 -384.9917 -384.9917 -0.057568242 -0.031956359 -0.030305437 -0.11044293 -384.9917 0 283200 -384.9917 -384.9917 -0.05053458 -0.007087174 0.073388111 -0.21790468 -384.9917 0 283300 -384.9917 -384.9917 -0.0085245992 -0.016353237 -0.014478525 0.0052579646 -384.9917 0 283400 -384.9917 -384.9917 -0.00094584017 0.00076545946 -0.0015770216 -0.0020259584 -384.9917 0 283500 -384.9917 -384.9917 -3.9953977e-08 1.0693453e-07 -1.5002006e-07 -7.6776403e-08 -384.9917 0 283579 -384.9917 -384.9917 2.1037164e-09 -2.421067e-09 5.6942455e-09 3.0379705e-09 -384.9917 0 Loop time of 1.04348 on 1 procs for 864 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.988514741 -384.991696539 -384.991696539 Force two-norm initial, final = 0.57126 1.38044e-11 Force max component initial, final = 0.540372 4.39135e-12 Final line search alpha, max atom move = 1 4.39135e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90075 | 0.90075 | 0.90075 | 0.0 | 86.32 Neigh | 0.02368 | 0.02368 | 0.02368 | 0.0 | 2.27 Comm | 0.030106 | 0.030106 | 0.030106 | 0.0 | 2.89 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.09 Other | | 0.08784 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 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 : 283579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283579 -385.0376 -385.0376 -192.8436 -56.621344 43.765811 -565.67527 -385.0376 0 283600 -385.0395 -385.0395 24.717616 19.420921 29.839785 24.892144 -385.0395 0 283700 -385.0397 -385.0397 -0.75083392 1.3297174 -4.1808441 0.59862489 -385.0397 0 283800 -385.0397 -385.0397 -1.31255 -6.5067182 1.6402011 0.92886715 -385.0397 0 283900 -385.0397 -385.0397 0.1333181 -0.070241286 0.082753561 0.38744204 -385.0397 0 284000 -385.0397 -385.0397 -0.011278057 -0.0077575473 -0.044417262 0.018340638 -385.0397 0 284100 -385.0397 -385.0397 0.002042912 0.002383608 0.0072504199 -0.0035052918 -385.0397 0 284200 -385.0397 -385.0397 -0.00039669034 -0.00031861124 -0.00043986847 -0.00043159132 -385.0397 0 284300 -385.0397 -385.0397 -6.8015527e-05 -9.0890689e-05 -4.5146425e-05 -6.8009466e-05 -385.0397 0 284400 -385.0397 -385.0397 -1.071246e-08 -1.3414346e-08 -1.9423038e-08 7.0000462e-10 -385.0397 0 284419 -385.0397 -385.0397 4.065227e-08 8.4517376e-08 3.3740961e-08 3.6984737e-09 -385.0397 0 Loop time of 1.29688 on 1 procs for 840 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 = -385.037604978 -385.039703386 -385.039703386 Force two-norm initial, final = 0.465321 7.04852e-11 Force max component initial, final = 0.436263 6.51628e-11 Final line search alpha, max atom move = 1 6.51628e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1235 | 1.1235 | 1.1235 | 0.0 | 86.63 Neigh | 0.030024 | 0.030024 | 0.030024 | 0.0 | 2.32 Comm | 0.027887 | 0.027887 | 0.027887 | 0.0 | 2.15 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.07 Other | | 0.1144 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 284419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284419 -385.07218 -385.07218 -131.73047 -104.13984 84.649023 -375.70059 -385.07218 0 284500 -385.07318 -385.07318 -4.3857824 -3.2210185 -15.247866 5.311537 -385.07318 0 284600 -385.07319 -385.07319 -1.0995539 -2.8376422 -0.72137003 0.26035059 -385.07319 0 284700 -385.07319 -385.07319 -0.37476151 -0.36269889 -0.26879105 -0.49279459 -385.07319 0 284800 -385.07319 -385.07319 -0.029161799 -0.073509758 -0.092742069 0.078766429 -385.07319 0 284900 -385.07319 -385.07319 -0.019468089 -0.022432764 -0.0025570865 -0.033414416 -385.07319 0 285000 -385.07319 -385.07319 -0.011341551 -0.002536673 -0.024336997 -0.0071509839 -385.07319 0 285100 -385.07319 -385.07319 0.00193282 0.00033270129 0.0013559315 0.0041098271 -385.07319 0 285200 -385.07319 -385.07319 -3.1399383e-06 2.0051257e-05 4.2790416e-05 -7.2261488e-05 -385.07319 0 285300 -385.07319 -385.07319 -2.3542795e-08 -5.2301644e-07 -2.2398172e-07 6.7636977e-07 -385.07319 0 285338 -385.07319 -385.07319 -1.9178127e-09 -2.6607592e-09 -2.439362e-09 -6.5331692e-10 -385.07319 0 Loop time of 1.10819 on 1 procs for 919 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.072182611 -385.073189831 -385.073189831 Force two-norm initial, final = 0.32521 9.00315e-12 Force max component initial, final = 0.289694 2.0514e-12 Final line search alpha, max atom move = 1 2.0514e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96735 | 0.96735 | 0.96735 | 0.0 | 87.29 Neigh | 0.019233 | 0.019233 | 0.019233 | 0.0 | 1.74 Comm | 0.029428 | 0.029428 | 0.029428 | 0.0 | 2.66 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.08 Other | | 0.09103 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 285338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285338 -385.08956 -385.08956 -59.84139 -148.66208 126.57948 -157.44157 -385.08956 0 285400 -385.08979 -385.08979 -0.64777904 -2.0591391 0.054001449 0.061800549 -385.08979 0 285500 -385.08979 -385.08979 -0.39781553 -0.83089876 1.4275498 -1.7900977 -385.08979 0 285600 -385.08979 -385.08979 -1.5801451 -2.8159085 -1.761111 -0.16341591 -385.08979 0 285700 -385.08979 -385.08979 -0.49727931 -0.35896586 -0.20772318 -0.92514889 -385.08979 0 285800 -385.08979 -385.08979 -0.0016521676 0.055013573 0.082502973 -0.14247305 -385.08979 0 285900 -385.08979 -385.08979 -0.010236983 -0.05396272 0.021210758 0.0020410119 -385.08979 0 286000 -385.08979 -385.08979 -0.034886893 -0.024671941 -0.052681439 -0.027307299 -385.08979 0 286100 -385.08979 -385.08979 -0.0048759783 -0.0026609961 -0.0066062496 -0.0053606893 -385.08979 0 286200 -385.08979 -385.08979 6.6489122e-06 8.1487895e-06 5.9107798e-06 5.8871673e-06 -385.08979 0 286300 -385.08979 -385.08979 -1.2378316e-07 -3.7954721e-07 -5.1306908e-07 5.2126683e-07 -385.08979 0 286337 -385.08979 -385.08979 -6.2852484e-08 -7.0211036e-08 -6.114777e-08 -5.7198645e-08 -385.08979 0 Loop time of 1.20446 on 1 procs for 999 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 = -385.089557253 -385.089790147 -385.089790147 Force two-norm initial, final = 0.200127 9.61861e-11 Force max component initial, final = 0.121383 5.41349e-11 Final line search alpha, max atom move = 1 5.41349e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0239 | 1.0239 | 1.0239 | 0.0 | 85.01 Neigh | 0.035933 | 0.035933 | 0.035933 | 0.0 | 2.98 Comm | 0.031182 | 0.031182 | 0.031182 | 0.0 | 2.59 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.09 Other | | 0.1122 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 286337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286337 -385.0898 -385.0898 9.2284682 -185.69997 163.79186 49.593515 -385.0898 0 286400 -385.08985 -385.08985 -1.3608622 -5.3446095 0.48643908 0.7755838 -385.08985 0 286500 -385.08985 -385.08985 0.39358395 0.44370193 0.3658071 0.37124283 -385.08985 0 286600 -385.08985 -385.08985 0.081707598 0.2117399 -0.11493803 0.14832092 -385.08985 0 286700 -385.08985 -385.08985 0.0067241363 0.012070537 0.0053961069 0.002705765 -385.08985 0 286800 -385.08985 -385.08985 -0.00058804737 -0.00063885017 -0.0005946796 -0.00053061234 -385.08985 0 286900 -385.08985 -385.08985 -1.338793e-06 -3.9378062e-06 -3.1641505e-06 3.0855777e-06 -385.08985 0 286957 -385.08985 -385.08985 9.3806843e-08 5.0333585e-09 1.548555e-07 1.2153167e-07 -385.08985 0 Loop time of 0.702308 on 1 procs for 620 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 = -385.089795627 -385.08984916 -385.08984916 Force two-norm initial, final = 0.19536 1.55663e-10 Force max component initial, final = 0.143161 1.19359e-10 Final line search alpha, max atom move = 1 1.19359e-10 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57887 | 0.57887 | 0.57887 | 0.0 | 82.42 Neigh | 0.003356 | 0.003356 | 0.003356 | 0.0 | 0.48 Comm | 0.030867 | 0.030867 | 0.030867 | 0.0 | 4.40 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.10 Other | | 0.08843 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 286957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286957 -385.07576 -385.07576 61.670576 -214.04707 187.24771 211.81108 -385.07576 0 287000 -385.07605 -385.07605 0.36674728 -13.029705 20.464501 -6.3345537 -385.07605 0 287100 -385.07605 -385.07605 -0.77212067 -1.1034761 -1.344495 0.13160916 -385.07605 0 287200 -385.07605 -385.07605 -0.58881761 -0.4913803 -1.0772452 -0.1978273 -385.07605 0 287300 -385.07605 -385.07605 -0.59614405 -0.15338809 -0.5830455 -1.0519985 -385.07605 0 287400 -385.07605 -385.07605 0.061244853 0.18978494 0.11533844 -0.12138882 -385.07605 0 287500 -385.07605 -385.07605 0.011223293 0.017023115 0.0044522599 0.012194503 -385.07605 0 287600 -385.07605 -385.07605 0.004874442 0.007448709 0.0055647091 0.0016099078 -385.07605 0 287700 -385.07605 -385.07605 3.2526333e-05 0.00076583054 -0.00058414505 -8.4106492e-05 -385.07605 0 287800 -385.07605 -385.07605 1.2664839e-07 -1.6175907e-06 1.7921175e-06 2.0541834e-07 -385.07605 0 287900 -385.07605 -385.07605 6.111616e-10 8.5310237e-09 6.7194071e-09 -1.3416946e-08 -385.07605 0 287913 -385.07605 -385.07605 5.9065357e-09 6.7504082e-09 7.2756901e-09 3.6935089e-09 -385.07605 0 Loop time of 1.25442 on 1 procs for 956 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.075758275 -385.076054938 -385.076054938 Force two-norm initial, final = 0.278544 9.29465e-12 Force max component initial, final = 0.165015 5.60819e-12 Final line search alpha, max atom move = 1 5.60819e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0758 | 1.0758 | 1.0758 | 0.0 | 85.76 Neigh | 0.013207 | 0.013207 | 0.013207 | 0.0 | 1.05 Comm | 0.038326 | 0.038326 | 0.038326 | 0.0 | 3.06 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.02 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.08 Other | | 0.1258 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 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 : 287913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287913 -385.04921 -385.04921 87.243296 13.32836 -38.359653 286.76118 -385.04921 0 288000 -385.0498 -385.0498 -0.55519172 -1.7339098 -0.1810706 0.24940524 -385.0498 0 288100 -385.0498 -385.0498 0.010020976 0.1315206 0.27485192 -0.37630959 -385.0498 0 288200 -385.0498 -385.0498 0.046658874 -0.25577906 0.13869322 0.25706246 -385.0498 0 288300 -385.0498 -385.0498 -0.004410319 -0.00078676085 -0.014209321 0.0017651248 -385.0498 0 288400 -385.0498 -385.0498 -0.00023970293 -0.00097731964 0.00051175163 -0.00025354079 -385.0498 0 288500 -385.0498 -385.0498 8.0731218e-05 4.6716684e-05 0.00010857646 8.6900509e-05 -385.0498 0 288600 -385.0498 -385.0498 -2.0530189e-07 -2.6286412e-08 3.6340429e-07 -9.5302355e-07 -385.0498 0 288700 -385.0498 -385.0498 -2.209686e-08 -2.1652963e-08 -2.2483778e-08 -2.2153841e-08 -385.0498 0 288747 -385.0498 -385.0498 -3.027082e-08 -3.5189755e-08 -1.0280055e-08 -4.534265e-08 -385.0498 0 Loop time of 1.21091 on 1 procs for 834 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 = -385.049211157 -385.049801607 -385.049801607 Force two-norm initial, final = 0.238987 4.53467e-11 Force max component initial, final = 0.221085 3.49542e-11 Final line search alpha, max atom move = 1 3.49542e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0567 | 1.0567 | 1.0567 | 0.0 | 87.27 Neigh | 0.047362 | 0.047362 | 0.047362 | 0.0 | 3.91 Comm | 0.0258 | 0.0258 | 0.0258 | 0.0 | 2.13 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.07 Other | | 0.08006 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 288747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288747 -385.02142 -385.02142 102.176 -227.18377 170.05337 363.65841 -385.02142 0 288800 -385.02225 -385.02225 -0.58991947 -0.53255863 -3.3364969 2.0992971 -385.02225 0 288900 -385.02226 -385.02226 1.0078274 -2.3015271 2.0993735 3.2256359 -385.02226 0 289000 -385.02226 -385.02226 -0.2743826 -0.27749173 0.39515324 -0.94080932 -385.02226 0 289100 -385.02226 -385.02226 -0.064940555 -0.13615289 -0.038270505 -0.020398275 -385.02226 0 289200 -385.02226 -385.02226 -0.0011279309 -0.0011768226 -0.0013163319 -0.00089063827 -385.02226 0 289300 -385.02226 -385.02226 -2.6070077e-06 1.1936712e-05 -1.4150977e-05 -5.6067583e-06 -385.02226 0 289400 -385.02226 -385.02226 -4.196912e-07 5.2853419e-07 -1.514715e-06 -2.7289283e-07 -385.02226 0 289434 -385.02226 -385.02226 -1.4965909e-08 -2.1657265e-08 -2.3476601e-08 2.361399e-10 -385.02226 0 Loop time of 0.761211 on 1 procs for 687 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 = -385.021422055 -385.022263055 -385.022263055 Force two-norm initial, final = 0.369215 4.15598e-11 Force max component initial, final = 0.280394 1.81001e-11 Final line search alpha, max atom move = 1 1.81001e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64727 | 0.64727 | 0.64727 | 0.0 | 85.03 Neigh | 0.021957 | 0.021957 | 0.021957 | 0.0 | 2.88 Comm | 0.02245 | 0.02245 | 0.02245 | 0.0 | 2.95 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.10 Other | | 0.06863 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 289434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289434 -384.98876 -384.98876 112.3293 -223.97048 165.97115 394.98723 -384.98876 0 289500 -384.98974 -384.98974 1.9160274 -2.5648537 -7.4792432 15.792179 -384.98974 0 289600 -384.98975 -384.98975 -0.22006966 1.3743206 -1.3908468 -0.64368277 -384.98975 0 289700 -384.98975 -384.98975 -0.44670166 -0.40493102 -0.17816739 -0.75700655 -384.98975 0 289800 -384.98975 -384.98975 0.12541104 -0.20321999 0.18471863 0.39473447 -384.98975 0 289839 -384.98975 -384.98975 0.0036096433 0.00531342 0.0081851583 -0.0026696484 -384.98975 0 Loop time of 0.815391 on 1 procs for 405 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.988761302 -384.989754491 -384.989754491 Force two-norm initial, final = 0.388999 1.45821e-05 Force max component initial, final = 0.304583 6.3114e-06 Final line search alpha, max atom move = 1 6.3114e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62215 | 0.62215 | 0.62215 | 0.0 | 76.30 Neigh | 0.093284 | 0.093284 | 0.093284 | 0.0 | 11.44 Comm | 0.015955 | 0.015955 | 0.015955 | 0.0 | 1.96 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.06 Other | | 0.08343 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289839 -384.95478 -384.95478 126.96056 -182.62227 154.3718 409.13215 -384.95478 0 289900 -384.95581 -384.95581 29.018459 27.081883 44.105366 15.86813 -384.95581 0 290000 -384.95582 -384.95582 -0.13079344 -0.041617621 2.5818733 -2.932636 -384.95582 0 290100 -384.95582 -384.95582 0.040142808 -0.17943075 0.32669829 -0.026839113 -384.95582 0 290200 -384.95582 -384.95582 0.0054896842 0.023649189 -0.011409098 0.0042289617 -384.95582 0 290300 -384.95582 -384.95582 0.00095472051 -0.00085310574 0.0021559775 0.0015612897 -384.95582 0 290400 -384.95582 -384.95582 0.00069497515 0.00053810522 0.00099829632 0.00054852391 -384.95582 0 290500 -384.95582 -384.95582 1.0875947e-05 -7.991453e-06 4.9519754e-05 -8.9004597e-06 -384.95582 0 290600 -384.95582 -384.95582 1.4596183e-07 4.8289613e-08 2.6869318e-07 1.2090269e-07 -384.95582 0 290637 -384.95582 -384.95582 4.8969925e-10 1.5942014e-09 2.2909185e-09 -2.4160221e-09 -384.95582 0 Loop time of 0.970339 on 1 procs for 798 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 = -384.954778181 -384.955823984 -384.955823984 Force two-norm initial, final = 0.382966 9.27449e-12 Force max component initial, final = 0.315522 2.22294e-12 Final line search alpha, max atom move = 1 2.22294e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81853 | 0.81853 | 0.81853 | 0.0 | 84.36 Neigh | 0.038058 | 0.038058 | 0.038058 | 0.0 | 3.92 Comm | 0.03491 | 0.03491 | 0.03491 | 0.0 | 3.60 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.08 Other | | 0.07786 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 75 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 : 290637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290637 -384.92257 -384.92257 140.32815 -110.80521 134.66288 397.12676 -384.92257 0 290700 -384.92349 -384.92349 9.9970935 -8.309985 2.0327765 36.268489 -384.92349 0 290800 -384.9235 -384.9235 0.27290548 0.1534779 0.81531754 -0.15007899 -384.9235 0 290900 -384.9235 -384.9235 -0.45061063 -0.46466753 -0.87752492 -0.0096394449 -384.9235 0 291000 -384.9235 -384.9235 0.33867414 0.33412981 0.29164328 0.39024933 -384.9235 0 291100 -384.9235 -384.9235 0.00936492 0.0008033568 0.0080439044 0.019247499 -384.9235 0 291200 -384.9235 -384.9235 -0.0024359223 -0.0033825415 -0.0019465785 -0.0019786469 -384.9235 0 291300 -384.9235 -384.9235 -4.3259581e-05 -1.0887676e-06 6.8600642e-05 -0.00019729062 -384.9235 0 291400 -384.9235 -384.9235 -2.9178739e-08 -1.1982827e-07 1.2607892e-07 -9.3786864e-08 -384.9235 0 291499 -384.9235 -384.9235 1.202185e-08 1.4965726e-08 1.2836415e-08 8.26341e-09 -384.9235 0 Loop time of 1.10673 on 1 procs for 862 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 = -384.922568107 -384.923501473 -384.923501473 Force two-norm initial, final = 0.351146 1.70652e-11 Force max component initial, final = 0.306303 1.15465e-11 Final line search alpha, max atom move = 1 1.15465e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95518 | 0.95518 | 0.95518 | 0.0 | 86.31 Neigh | 0.018436 | 0.018436 | 0.018436 | 0.0 | 1.67 Comm | 0.041298 | 0.041298 | 0.041298 | 0.0 | 3.73 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.09 Other | | 0.09065 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 291499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291499 -384.8945 -384.8945 154.01271 -28.393133 114.84992 375.58135 -384.8945 0 291500 -384.89454 -384.89454 -119.38001 -204.06531 -123.27041 -30.804295 -384.89454 0 291600 -384.89524 -384.89524 -1.2009174 -3.7682226 1.0110065 -0.84553609 -384.89524 0 291700 -384.89524 -384.89524 -0.09616726 0.077295805 -0.94025403 0.57445644 -384.89524 0 291800 -384.89524 -384.89524 0.11672973 0.26802204 -0.19073805 0.27290521 -384.89524 0 291900 -384.89524 -384.89524 0.039237394 0.23662703 0.07532687 -0.19424171 -384.89524 0 292000 -384.89524 -384.89524 -0.035450558 -0.095570367 0.01790426 -0.028685566 -384.89524 0 292100 -384.89524 -384.89524 0.0028796885 0.031393634 -0.0084002381 -0.01435433 -384.89524 0 292200 -384.89524 -384.89524 0.00036917856 -0.0087124572 0.0041114471 0.0057085458 -384.89524 0 292279 -384.89524 -384.89524 2.3684191e-05 -0.00014100374 0.00032646912 -0.0001144128 -384.89524 0 Loop time of 1.03071 on 1 procs for 780 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 = -384.894499048 -384.895241163 -384.895241163 Force two-norm initial, final = 0.317995 3.13831e-07 Force max component initial, final = 0.289727 2.51873e-07 Final line search alpha, max atom move = 1 2.51873e-07 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8729 | 0.8729 | 0.8729 | 0.0 | 84.69 Neigh | 0.02261 | 0.02261 | 0.02261 | 0.0 | 2.19 Comm | 0.038173 | 0.038173 | 0.038173 | 0.0 | 3.70 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.08 Other | | 0.09601 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 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 : 292279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292279 -384.87252 -384.87252 147.61036 29.750791 89.986603 323.09369 -384.87252 0 292300 -384.87297 -384.87297 -2.8640907 -2.7319245 -2.6964054 -3.1639422 -384.87297 0 292400 -384.87301 -384.87301 0.66583486 1.4818794 0.34185135 0.17377378 -384.87301 0 292500 -384.87301 -384.87301 0.21467715 0.29268069 0.52493746 -0.17358668 -384.87301 0 292600 -384.87301 -384.87301 0.009157937 0.013824107 0.021850354 -0.0082006497 -384.87301 0 292700 -384.87301 -384.87301 0.0036969309 -0.0048157088 0.0061298112 0.0097766903 -384.87301 0 292800 -384.87301 -384.87301 0.00051885181 0.001301955 0.00034284878 -8.8248355e-05 -384.87301 0 292900 -384.87301 -384.87301 0.0006673391 2.1439939e-05 0.0015269447 0.0004536327 -384.87301 0 293000 -384.87301 -384.87301 0.00064891104 -0.00019746248 0.0015905418 0.00055365375 -384.87301 0 293100 -384.87301 -384.87301 2.7232192e-06 5.0518922e-06 -4.1018475e-06 7.219613e-06 -384.87301 0 293149 -384.87301 -384.87301 7.63517e-10 -3.0034861e-09 4.4716247e-10 4.8468746e-09 -384.87301 0 Loop time of 1.31043 on 1 procs for 870 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 = -384.872518249 -384.873014583 -384.873014583 Force two-norm initial, final = 0.27022 8.33452e-12 Force max component initial, final = 0.249274 3.73941e-12 Final line search alpha, max atom move = 1 3.73941e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1084 | 1.1084 | 1.1084 | 0.0 | 84.58 Neigh | 0.019542 | 0.019542 | 0.019542 | 0.0 | 1.49 Comm | 0.04161 | 0.04161 | 0.04161 | 0.0 | 3.18 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.07 Other | | 0.1398 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 293149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293149 -384.85802 -384.85802 113.98268 48.64597 58.344586 234.95749 -384.85802 0 293200 -384.85825 -384.85825 2.0582888 1.6253353 2.0095033 2.5400277 -384.85825 0 293300 -384.85825 -384.85825 -0.44549655 -0.43976725 -0.24855749 -0.64816489 -384.85825 0 293400 -384.85825 -384.85825 -0.39624298 -0.64135199 -0.57187287 0.024495924 -384.85825 0 293500 -384.85825 -384.85825 -0.13909027 -0.14114504 -0.17609983 -0.10002593 -384.85825 0 293600 -384.85825 -384.85825 -0.033168648 -0.024000116 -0.054046938 -0.021458889 -384.85825 0 293700 -384.85825 -384.85825 -0.032476907 0.027734635 -0.086940917 -0.038224439 -384.85825 0 293800 -384.85825 -384.85825 -0.011891802 -0.03491109 -0.012419735 0.011655419 -384.85825 0 293900 -384.85825 -384.85825 0.012211133 0.013919732 0.014271893 0.0084417724 -384.85825 0 293959 -384.85825 -384.85825 -0.0037897865 -0.0077758537 -0.0079859592 0.0043924533 -384.85825 0 Loop time of 0.930666 on 1 procs for 810 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.858021542 -384.858254754 -384.858254754 Force two-norm initial, final = 0.196525 1.16195e-05 Force max component initial, final = 0.181302 6.16315e-06 Final line search alpha, max atom move = 1 6.16315e-06 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80648 | 0.80648 | 0.80648 | 0.0 | 86.66 Neigh | 0.015426 | 0.015426 | 0.015426 | 0.0 | 1.66 Comm | 0.026087 | 0.026087 | 0.026087 | 0.0 | 2.80 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.09 Other | | 0.08165 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 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 : 293959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293959 -384.85162 -384.85162 60.655833 33.52192 22.322926 126.12265 -384.85162 0 294000 -384.85167 -384.85167 0.98127191 -1.1934701 2.1615974 1.9756884 -384.85167 0 294100 -384.85167 -384.85167 -0.019776599 -0.072061755 0.02618337 -0.013451411 -384.85167 0 294200 -384.85167 -384.85167 0.09156204 0.10425827 0.13662644 0.033801408 -384.85167 0 294300 -384.85167 -384.85167 0.16023548 0.13797319 0.0084217878 0.33431146 -384.85167 0 294400 -384.85167 -384.85167 0.020461534 -0.02589438 0.053294122 0.033984861 -384.85167 0 294500 -384.85167 -384.85167 0.011270088 0.015447089 -0.0061569323 0.024520108 -384.85167 0 294600 -384.85167 -384.85167 0.0014179101 0.00081263231 0.00051838486 0.0029227132 -384.85167 0 294700 -384.85167 -384.85167 -8.9946876e-05 0.00081135148 -0.00079109841 -0.0002900937 -384.85167 0 294800 -384.85167 -384.85167 -2.1180263e-07 -8.4631695e-07 5.7668144e-07 -3.6577238e-07 -384.85167 0 294900 -384.85167 -384.85167 1.3536417e-08 6.8754456e-08 -6.404761e-08 3.5902404e-08 -384.85167 0 294927 -384.85167 -384.85167 1.9857459e-09 -1.1473585e-08 9.4696129e-09 7.9612102e-09 -384.85167 0 Loop time of 1.27403 on 1 procs for 968 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 = -384.851621914 -384.85167495 -384.85167495 Force two-norm initial, final = 0.103961 1.64137e-11 Force max component initial, final = 0.0973325 8.8549e-12 Final line search alpha, max atom move = 1 8.8549e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1235 | 1.1235 | 1.1235 | 0.0 | 88.19 Neigh | 0.0064943 | 0.0064943 | 0.0064943 | 0.0 | 0.51 Comm | 0.029923 | 0.029923 | 0.029923 | 0.0 | 2.35 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.02 Modify | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 0.08 Other | | 0.1128 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294927 -384.85335 -384.85335 -1.1370136 2.7812585 -14.533896 8.3415962 -384.85335 0 295000 -384.85337 -384.85337 2.7489437 5.3233093 3.1235005 -0.19997874 -384.85337 0 295100 -384.85337 -384.85337 0.15890237 0.19256313 -0.030059815 0.31420381 -384.85337 0 295200 -384.85337 -384.85337 0.098522866 0.068334084 0.01283608 0.21439843 -384.85337 0 295300 -384.85337 -384.85337 0.18030326 0.037385563 0.3521988 0.15132543 -384.85337 0 295400 -384.85337 -384.85337 0.0059924051 0.0044579597 0.0083125053 0.0052067504 -384.85337 0 295500 -384.85337 -384.85337 0.019616817 0.027647875 0.029625836 0.0015767404 -384.85337 0 295600 -384.85337 -384.85337 0.0011283932 0.0022306157 0.0010866391 6.7924922e-05 -384.85337 0 295700 -384.85337 -384.85337 1.1697022e-05 1.178639e-05 1.1754196e-05 1.1550479e-05 -384.85337 0 295791 -384.85337 -384.85337 -2.3492979e-07 -3.8360015e-07 -2.4934944e-07 -7.1839782e-08 -384.85337 0 Loop time of 1.03664 on 1 procs for 864 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.853346716 -384.853366458 -384.853366458 Force two-norm initial, final = 0.0224619 3.58712e-10 Force max component initial, final = 0.0112169 2.96054e-10 Final line search alpha, max atom move = 1 2.96054e-10 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90225 | 0.90225 | 0.90225 | 0.0 | 87.04 Neigh | 0.0062418 | 0.0062418 | 0.0062418 | 0.0 | 0.60 Comm | 0.027285 | 0.027285 | 0.027285 | 0.0 | 2.63 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.09 Other | | 0.09977 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 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 : 295791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295791 -384.86282 -384.86282 -60.528178 -18.934153 -48.04866 -114.60172 -384.86282 0 295800 -384.86294 -384.86294 -50.687983 -6.5018204 -62.878463 -82.683664 -384.86294 0 295900 -384.86297 -384.86297 0.2319006 0.81656338 -1.3065637 1.1857021 -384.86297 0 296000 -384.86297 -384.86297 1.0412528 2.2403262 1.006586 -0.12315382 -384.86297 0 296100 -384.86297 -384.86297 0.17415776 0.44446846 -0.10222655 0.18023136 -384.86297 0 296200 -384.86297 -384.86297 0.14271985 -0.022318056 0.29556078 0.15491682 -384.86297 0 296300 -384.86297 -384.86297 0.033868587 0.015254542 0.021878138 0.064473079 -384.86297 0 296363 -384.86297 -384.86297 -0.026237172 -0.063757267 0.00067505731 -0.015629306 -384.86297 0 Loop time of 0.726332 on 1 procs for 572 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 = -384.862815368 -384.862967868 -384.862967868 Force two-norm initial, final = 0.10731 5.84281e-05 Force max component initial, final = 0.0884468 4.92036e-05 Final line search alpha, max atom move = 1 4.92036e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62635 | 0.62635 | 0.62635 | 0.0 | 86.23 Neigh | 0.01012 | 0.01012 | 0.01012 | 0.0 | 1.39 Comm | 0.0185 | 0.0185 | 0.0185 | 0.0 | 2.55 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.09 Other | | 0.07057 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 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 : 296363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296363 -384.87929 -384.87929 -102.18611 -11.284446 -74.095895 -221.178 -384.87929 0 296400 -384.87969 -384.87969 -7.0772788 -9.2781533 -6.0218623 -5.9318209 -384.87969 0 296500 -384.8797 -384.8797 -0.20378033 -2.042045 2.5990215 -1.1683175 -384.8797 0 296600 -384.8797 -384.8797 0.34709876 0.12821539 0.7737088 0.1393721 -384.8797 0 296700 -384.8797 -384.8797 0.058464602 0.045057407 0.092198813 0.038137586 -384.8797 0 296800 -384.8797 -384.8797 0.030116544 0.047674206 -0.0076578665 0.050333293 -384.8797 0 296900 -384.8797 -384.8797 0.018895519 0.014775773 -0.0038220916 0.045732876 -384.8797 0 297000 -384.8797 -384.8797 0.005349234 -0.0023968338 0.012248399 0.0061961371 -384.8797 0 297100 -384.8797 -384.8797 -0.0014692381 -0.0024767862 -0.0012427616 -0.00068816645 -384.8797 0 297200 -384.8797 -384.8797 -2.687949e-05 -0.00077187316 -0.00025263878 0.00094387347 -384.8797 0 297300 -384.8797 -384.8797 -2.3611609e-07 4.3640069e-05 -3.9116118e-05 -5.2322996e-06 -384.8797 0 297400 -384.8797 -384.8797 1.6332418e-06 -3.0879494e-06 -4.3759232e-06 1.2363598e-05 -384.8797 0 297500 -384.8797 -384.8797 -1.4054465e-07 -9.0650588e-08 -1.0360588e-07 -2.2737748e-07 -384.8797 0 297510 -384.8797 -384.8797 -1.5214788e-09 8.6830807e-10 -3.0798018e-09 -2.3529425e-09 -384.8797 0 Loop time of 2.16862 on 1 procs for 1147 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 = -384.879291197 -384.879701047 -384.879701047 Force two-norm initial, final = 0.193176 5.10823e-12 Force max component initial, final = 0.170689 2.37649e-12 Final line search alpha, max atom move = 1 2.37649e-12 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9116 | 1.9116 | 1.9116 | 0.0 | 88.15 Neigh | 0.010105 | 0.010105 | 0.010105 | 0.0 | 0.47 Comm | 0.033541 | 0.033541 | 0.033541 | 0.0 | 1.55 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 0.05 Other | | 0.212 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 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 : 297510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297510 -384.90177 -384.90177 -127.51003 29.555058 -97.178716 -314.90643 -384.90177 0 297600 -384.90247 -384.90247 1.853719 -2.8816272 1.487749 6.9550351 -384.90247 0 297700 -384.90248 -384.90248 -0.59120931 -0.70950655 -0.73979498 -0.32432641 -384.90248 0 297800 -384.90248 -384.90248 -0.41153296 -0.014088698 -0.81089492 -0.40961526 -384.90248 0 297900 -384.90248 -384.90248 -0.337596 -0.22195166 -0.49771267 -0.29312366 -384.90248 0 298000 -384.90248 -384.90248 0.0075963783 0.080444257 -0.09229754 0.034642418 -384.90248 0 298100 -384.90248 -384.90248 -0.014160227 -0.023746098 -0.010330815 -0.0084037698 -384.90248 0 298200 -384.90248 -384.90248 -0.0023343815 -0.0011478694 0.00084612633 -0.0067014015 -384.90248 0 298300 -384.90248 -384.90248 0.00089267111 0.00070812079 0.0011332999 0.00083659266 -384.90248 0 298400 -384.90248 -384.90248 0.00085484345 0.00059745643 0.0010305466 0.00093652734 -384.90248 0 298500 -384.90248 -384.90248 5.0868226e-05 6.5125117e-05 8.9558644e-05 -2.079083e-06 -384.90248 0 298600 -384.90248 -384.90248 2.2953177e-07 -7.9162154e-06 9.9401087e-06 -1.3352981e-06 -384.90248 0 298638 -384.90248 -384.90248 -1.1268454e-08 -1.0471163e-08 -1.3410532e-08 -9.9236683e-09 -384.90248 0 Loop time of 1.44378 on 1 procs for 1128 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.901772226 -384.902480547 -384.902480547 Force two-norm initial, final = 0.270502 2.93614e-11 Force max component initial, final = 0.242992 1.03467e-11 Final line search alpha, max atom move = 1 1.03467e-11 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2578 | 1.2578 | 1.2578 | 0.0 | 87.12 Neigh | 0.02875 | 0.02875 | 0.02875 | 0.0 | 1.99 Comm | 0.033767 | 0.033767 | 0.033767 | 0.0 | 2.34 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.02 Modify | 0.0011525 | 0.0011525 | 0.0011525 | 0.0 | 0.08 Other | | 0.1221 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 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 : 298638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298638 -384.92898 -384.92898 -135.85829 88.333572 -118.8692 -377.03925 -384.92898 0 298700 -384.92991 -384.92991 -3.0179379 5.2050322 -5.8107385 -8.4481074 -384.92991 0 298800 -384.92993 -384.92993 0.20404511 0.67115622 0.18394692 -0.24296781 -384.92993 0 298900 -384.92993 -384.92993 -0.13045875 -0.28662116 -0.18534936 0.080594254 -384.92993 0 299000 -384.92993 -384.92993 -0.024418604 -0.042446767 -0.031260991 0.00045194726 -384.92993 0 299100 -384.92993 -384.92993 0.00074380242 0.03874666 0.019888 -0.056403253 -384.92993 0 299200 -384.92993 -384.92993 0.00052633942 0.00058928977 0.00049059904 0.00049912946 -384.92993 0 299300 -384.92993 -384.92993 2.0401883e-07 2.1845177e-07 -3.8442733e-07 7.7803205e-07 -384.92993 0 299375 -384.92993 -384.92993 -5.1318823e-08 -6.8136114e-08 -5.6520482e-08 -2.9299872e-08 -384.92993 0 Loop time of 0.760136 on 1 procs for 737 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 = -384.928975695 -384.929929954 -384.929929954 Force two-norm initial, final = 0.328425 8.84112e-11 Force max component initial, final = 0.290892 5.25524e-11 Final line search alpha, max atom move = 1 5.25524e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65055 | 0.65055 | 0.65055 | 0.0 | 85.58 Neigh | 0.021626 | 0.021626 | 0.021626 | 0.0 | 2.85 Comm | 0.02202 | 0.02202 | 0.02202 | 0.0 | 2.90 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.09 Other | | 0.06511 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 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 : 299375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299375 -384.95901 -384.95901 -135.73915 144.94941 -137.73287 -414.43399 -384.95901 0 299400 -384.96001 -384.96001 24.389722 10.712351 41.435007 21.021809 -384.96001 0 299500 -384.96016 -384.96016 2.5820135 3.719454 4.585674 -0.55908738 -384.96016 0 299600 -384.96016 -384.96016 -0.68017738 -1.1240341 -0.43993906 -0.47655897 -384.96016 0 299700 -384.96016 -384.96016 -0.033626691 0.016609679 0.054069317 -0.17155907 -384.96016 0 299800 -384.96016 -384.96016 -4.3289666e-05 -0.020303576 -0.0081992897 0.028372996 -384.96016 0 299900 -384.96016 -384.96016 0.0003897645 -0.00028909752 0.0014012663 5.712476e-05 -384.96016 0 300000 -384.96016 -384.96016 0.0003196588 0.00035748824 0.00028749597 0.00031399219 -384.96016 0 300100 -384.96016 -384.96016 5.4792382e-08 -2.2182996e-06 -1.4295347e-06 3.8122115e-06 -384.96016 0 300182 -384.96016 -384.96016 3.5486704e-09 7.1151884e-09 1.63276e-09 1.8980628e-09 -384.96016 0 Loop time of 0.841235 on 1 procs for 807 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 = -384.959012883 -384.960157891 -384.960157891 Force two-norm initial, final = 0.370872 8.82488e-12 Force max component initial, final = 0.319692 5.48645e-12 Final line search alpha, max atom move = 1 5.48645e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71889 | 0.71889 | 0.71889 | 0.0 | 85.46 Neigh | 0.025189 | 0.025189 | 0.025189 | 0.0 | 2.99 Comm | 0.024311 | 0.024311 | 0.024311 | 0.0 | 2.89 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.09 Other | | 0.07191 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 52 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 : 300182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300182 -384.98922 -384.98922 -121.45569 186.78634 -151.42943 -399.72397 -384.98922 0 300200 -384.99011 -384.99011 58.904783 99.45897 95.892182 -18.636803 -384.99011 0 300300 -384.99028 -384.99028 -10.414778 -10.993054 -16.78056 -3.4707193 -384.99028 0 300400 -384.99029 -384.99029 0.20345477 0.86252933 0.11611841 -0.36828343 -384.99029 0 300500 -384.99029 -384.99029 -0.28952853 -0.63881723 -0.12870787 -0.1010605 -384.99029 0 300600 -384.99029 -384.99029 0.4963747 0.53742108 0.33703949 0.61466353 -384.99029 0 300700 -384.99029 -384.99029 0.047019586 -0.019022142 0.045410307 0.11467059 -384.99029 0 300800 -384.99029 -384.99029 0.033130027 0.061413388 0.079784297 -0.041807602 -384.99029 0 300900 -384.99029 -384.99029 -0.0043876272 -0.031031751 -0.0064478341 0.024316704 -384.99029 0 300924 -384.99029 -384.99029 -0.0013065551 0.00037001944 -0.0042231304 -6.6554299e-05 -384.99029 0 Loop time of 0.831972 on 1 procs for 742 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 = -384.989218504 -384.990291852 -384.990291852 Force two-norm initial, final = 0.374086 4.00569e-06 Force max component initial, final = 0.30829 3.25704e-06 Final line search alpha, max atom move = 1 3.25704e-06 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68641 | 0.68641 | 0.68641 | 0.0 | 82.50 Neigh | 0.049054 | 0.049054 | 0.049054 | 0.0 | 5.90 Comm | 0.025301 | 0.025301 | 0.025301 | 0.0 | 3.04 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.09 Other | | 0.07028 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 Neighbor list builds = 94 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300924 -385.01558 -385.01558 -91.776333 208.6911 -155.73434 -328.28576 -385.01558 0 301000 -385.01633 -385.01633 -3.0983147 -10.290517 -10.741228 11.7368 -385.01633 0 301100 -385.01634 -385.01634 -2.548939 -8.2101592 -4.862726 5.4260683 -385.01634 0 301200 -385.01635 -385.01635 -0.18940846 -0.091569516 -0.48032283 0.003666956 -385.01635 0 301300 -385.01635 -385.01635 -0.57523631 -0.5954142 -0.54502228 -0.58527246 -385.01635 0 301400 -385.01635 -385.01635 -0.0035518891 -0.0058460794 -0.0025952866 -0.0022143013 -385.01635 0 301500 -385.01635 -385.01635 2.1695988e-05 -2.4903332e-06 4.2148136e-05 2.543016e-05 -385.01635 0 301600 -385.01635 -385.01635 6.7250038e-06 8.8571748e-06 4.6384067e-06 6.6794299e-06 -385.01635 0 301700 -385.01635 -385.01635 -1.3689945e-07 2.3505556e-07 -5.3215662e-07 -1.1359729e-07 -385.01635 0 301708 -385.01635 -385.01635 -2.4073819e-09 3.4190924e-09 5.27826e-09 -1.5919498e-08 -385.01635 0 Loop time of 0.981882 on 1 procs for 784 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.015580764 -385.016345048 -385.016345048 Force two-norm initial, final = 0.334159 1.77573e-11 Force max component initial, final = 0.253154 1.22778e-11 Final line search alpha, max atom move = 1 1.22778e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84561 | 0.84561 | 0.84561 | 0.0 | 86.12 Neigh | 0.035445 | 0.035445 | 0.035445 | 0.0 | 3.61 Comm | 0.025508 | 0.025508 | 0.025508 | 0.0 | 2.60 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.09 Other | | 0.07432 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22458 ave 22458 max 22458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22458 Ave neighs/atom = 193.603 Neighbor list builds = 64 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 : 301708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301708 -385.03331 -385.03331 -43.180773 216.81608 -147.10181 -199.25659 -385.03331 0 301800 -385.03364 -385.03364 3.8369126 3.4222807 3.7750137 4.3134434 -385.03364 0 301900 -385.03365 -385.03365 -0.53962032 -0.88454516 -0.05978284 -0.67453295 -385.03365 0 302000 -385.03365 -385.03365 -0.027128367 -0.27025306 0.55749236 -0.36862441 -385.03365 0 302100 -385.03365 -385.03365 -0.049559144 -0.062736737 -0.036530437 -0.049410258 -385.03365 0 302167 -385.03365 -385.03365 0.013279323 0.049680335 0.0085894379 -0.018431805 -385.03365 0 Loop time of 0.509762 on 1 procs for 459 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 = -385.033310776 -385.033645519 -385.033645519 Force two-norm initial, final = 0.259678 5.66441e-05 Force max component initial, final = 0.167174 3.8292e-05 Final line search alpha, max atom move = 1 3.8292e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43542 | 0.43542 | 0.43542 | 0.0 | 85.42 Neigh | 0.016345 | 0.016345 | 0.016345 | 0.0 | 3.21 Comm | 0.014382 | 0.014382 | 0.014382 | 0.0 | 2.82 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.09 Other | | 0.0431 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 302167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302167 -385.03781 -385.03781 24.486396 207.76693 -125.28754 -9.0201982 -385.03781 0 302200 -385.03786 -385.03786 0.20729321 5.1207755 -2.5602194 -1.9386765 -385.03786 0 302300 -385.03786 -385.03786 2.3925754 2.2165184 1.3995821 3.5616257 -385.03786 0 302400 -385.03786 -385.03786 -0.11461909 0.26175859 0.15729212 -0.76290797 -385.03786 0 302500 -385.03786 -385.03786 0.090705229 0.065245327 -0.39326932 0.60013968 -385.03786 0 302600 -385.03786 -385.03786 -0.0094343652 -0.0097580687 -0.019818524 0.0012734967 -385.03786 0 302700 -385.03786 -385.03786 0.0013809748 -0.00061186495 -0.001013522 0.0057683114 -385.03786 0 302800 -385.03786 -385.03786 3.0373956e-05 4.4966008e-06 2.6715909e-05 5.9909359e-05 -385.03786 0 302900 -385.03786 -385.03786 1.0443093e-08 1.0084182e-07 1.7483883e-07 -2.4435137e-07 -385.03786 0 302953 -385.03786 -385.03786 -3.2589957e-10 -1.3200201e-09 9.0375317e-11 2.5194604e-10 -385.03786 0 Loop time of 0.867188 on 1 procs for 786 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 = -385.0378087 -385.037863736 -385.037863736 Force two-norm initial, final = 0.187934 5.20244e-12 Force max component initial, final = 0.160187 1.41964e-12 Final line search alpha, max atom move = 1 1.41964e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74216 | 0.74216 | 0.74216 | 0.0 | 85.58 Neigh | 0.0021327 | 0.0021327 | 0.0021327 | 0.0 | 0.25 Comm | 0.029115 | 0.029115 | 0.029115 | 0.0 | 3.36 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.09 Other | | 0.09289 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 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 : 302953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302953 -385.02611 -385.02611 97.100905 176.96816 -95.127359 209.46191 -385.02611 0 303000 -385.02637 -385.02637 -2.6858646 -11.854168 3.7001154 0.096458453 -385.02637 0 303100 -385.02639 -385.02639 -0.19733965 -0.23214211 -0.26229505 -0.09758179 -385.02639 0 303200 -385.02639 -385.02639 -1.2839371 -1.0464718 0.69797738 -3.5033167 -385.02639 0 303300 -385.02639 -385.02639 -0.011406441 -0.011060354 -0.014811507 -0.0083474623 -385.02639 0 303400 -385.02639 -385.02639 3.0306995e-06 0.00020109515 8.5478428e-05 -0.00027748148 -385.02639 0 303500 -385.02639 -385.02639 2.2526889e-05 -3.4388449e-05 6.0570186e-05 4.139893e-05 -385.02639 0 303600 -385.02639 -385.02639 -7.3372234e-08 -4.6152758e-08 -7.9260164e-08 -9.4703779e-08 -385.02639 0 303700 -385.02639 -385.02639 4.3596786e-09 4.4353179e-09 1.8478335e-09 6.7958843e-09 -385.02639 0 303739 -385.02639 -385.02639 3.0167094e-08 6.4887208e-09 3.5485166e-08 4.8527394e-08 -385.02639 0 Loop time of 1.07414 on 1 procs for 786 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 = -385.026106987 -385.026387643 -385.026387643 Force two-norm initial, final = 0.22996 4.70277e-11 Force max component initial, final = 0.161497 3.74142e-11 Final line search alpha, max atom move = 1 3.74142e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91747 | 0.91747 | 0.91747 | 0.0 | 85.42 Neigh | 0.016195 | 0.016195 | 0.016195 | 0.0 | 1.51 Comm | 0.044123 | 0.044123 | 0.044123 | 0.0 | 4.11 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.08 Other | | 0.0953 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 303739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303739 -384.99812 -384.99812 158.13317 123.17026 -65.508323 416.73759 -384.99812 0 303800 -384.99916 -384.99916 -2.2788458 5.1244003 21.55586 -33.516798 -384.99916 0 303900 -384.99919 -384.99919 -3.1786802 -2.4804007 -2.9434635 -4.1121763 -384.99919 0 304000 -384.99919 -384.99919 -1.3956857 1.5812076 -2.2113325 -3.5569323 -384.99919 0 304100 -384.99919 -384.99919 -0.46610495 -0.51890732 -0.75104238 -0.12836516 -384.99919 0 304200 -384.99919 -384.99919 -0.096635918 -0.094090588 -0.08349072 -0.11232645 -384.99919 0 304300 -384.99919 -384.99919 -0.0075656814 -0.018939109 0.0093800571 -0.013137993 -384.99919 0 304320 -384.99919 -384.99919 -0.004443553 0.0048573472 -0.011378235 -0.0068097716 -384.99919 0 Loop time of 0.715602 on 1 procs for 581 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.998119875 -384.999194989 -384.999194989 Force two-norm initial, final = 0.355579 2.08174e-05 Force max component initial, final = 0.321343 8.7762e-06 Final line search alpha, max atom move = 1 8.7762e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59424 | 0.59424 | 0.59424 | 0.0 | 83.04 Neigh | 0.031041 | 0.031041 | 0.031041 | 0.0 | 4.34 Comm | 0.019875 | 0.019875 | 0.019875 | 0.0 | 2.78 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.08 Other | | 0.06974 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304320 -384.95657 -384.95657 203.68533 58.425137 -38.61454 591.24541 -384.95657 0 304400 -384.95865 -384.95865 7.6620375 5.0718487 14.273864 3.6403995 -384.95865 0 304500 -384.95867 -384.95867 -1.7895595 -1.0267936 -0.48272528 -3.8591597 -384.95867 0 304600 -384.95867 -384.95867 -0.12613843 -0.052399767 -0.31980031 -0.0062152165 -384.95867 0 304700 -384.95867 -384.95867 -0.050213381 0.016530224 -0.059052385 -0.10811798 -384.95867 0 304800 -384.95867 -384.95867 -0.0059210091 -0.031783828 0.024201368 -0.010180567 -384.95867 0 304900 -384.95867 -384.95867 -0.0031742074 0.0094025548 -0.003893657 -0.01503152 -384.95867 0 305000 -384.95867 -384.95867 -0.00076099274 0.0010163948 -0.001329249 -0.001970124 -384.95867 0 305100 -384.95867 -384.95867 9.995631e-06 1.0409661e-05 1.2377674e-05 7.1995585e-06 -384.95867 0 305176 -384.95867 -384.95867 -2.8308426e-08 -1.5356375e-08 -4.2901144e-08 -2.6667758e-08 -384.95867 0 Loop time of 0.973986 on 1 procs for 856 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 = -384.956569251 -384.958668967 -384.958668967 Force two-norm initial, final = 0.485078 4.55794e-11 Force max component initial, final = 0.455982 3.30957e-11 Final line search alpha, max atom move = 1 3.30957e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8318 | 0.8318 | 0.8318 | 0.0 | 85.40 Neigh | 0.034119 | 0.034119 | 0.034119 | 0.0 | 3.50 Comm | 0.027138 | 0.027138 | 0.027138 | 0.0 | 2.79 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.09 Other | | 0.07996 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305176 -384.90567 -384.90567 224.4322 -10.969846 -19.215049 703.48151 -384.90567 0 305200 -384.9085 -384.9085 -134.29116 -71.316102 -223.13755 -108.41984 -384.9085 0 305300 -384.90867 -384.90867 -7.3346482 -4.0221985 -3.5968061 -14.38494 -384.90867 0 305400 -384.90867 -384.90867 -1.0508838 0.45897647 -1.1989837 -2.4126443 -384.90867 0 305500 -384.90867 -384.90867 -0.38581802 -0.55139394 -0.034438814 -0.57162131 -384.90867 0 305600 -384.90867 -384.90867 -0.099595688 0.19336031 -1.2162268 0.72407946 -384.90867 0 305700 -384.90867 -384.90867 0.026563634 0.022761011 -0.047329259 0.10425915 -384.90867 0 305800 -384.90867 -384.90867 0.060439928 0.054317579 0.061872557 0.065129647 -384.90867 0 305844 -384.90867 -384.90867 -0.016734753 0.0038530323 -0.011646587 -0.042410705 -384.90867 0 Loop time of 0.771978 on 1 procs for 668 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 = -384.905667246 -384.908669914 -384.908669914 Force two-norm initial, final = 0.575211 4.58131e-05 Force max component initial, final = 0.542655 3.27082e-05 Final line search alpha, max atom move = 1 3.27082e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64779 | 0.64779 | 0.64779 | 0.0 | 83.91 Neigh | 0.033482 | 0.033482 | 0.033482 | 0.0 | 4.34 Comm | 0.022259 | 0.022259 | 0.022259 | 0.0 | 2.88 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.09 Other | | 0.06761 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 305844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305844 -384.84974 -384.84974 231.92592 -71.903602 -5.29937 772.98072 -384.84974 0 305900 -384.85322 -384.85322 -18.266429 5.4587382 -53.134049 -7.1239771 -384.85322 0 306000 -384.85328 -384.85328 -2.5374401 -3.5434011 -2.4486294 -1.6202897 -384.85328 0 306100 -384.85328 -384.85328 -0.8816205 -1.4076519 -0.5371473 -0.70006231 -384.85328 0 306200 -384.85328 -384.85328 -0.8269576 -0.64838588 -1.1619764 -0.67051054 -384.85328 0 306300 -384.85328 -384.85328 0.33410475 0.6748827 -0.0469497 0.37438124 -384.85328 0 306400 -384.85328 -384.85328 0.081322998 0.071992124 0.016633288 0.15534358 -384.85328 0 306500 -384.85328 -384.85328 0.050776832 0.11562896 0.017820257 0.018881281 -384.85328 0 306600 -384.85328 -384.85328 0.066097119 0.1371408 -0.062124715 0.12327527 -384.85328 0 306682 -384.85328 -384.85328 0.015711917 0.028446783 0.007020846 0.011668124 -384.85328 0 Loop time of 0.895361 on 1 procs for 838 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 = -384.849735394 -384.853283332 -384.853283332 Force two-norm initial, final = 0.635238 3.6206e-05 Force max component initial, final = 0.596405 2.19588e-05 Final line search alpha, max atom move = 1 2.19588e-05 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76214 | 0.76214 | 0.76214 | 0.0 | 85.12 Neigh | 0.030255 | 0.030255 | 0.030255 | 0.0 | 3.38 Comm | 0.025837 | 0.025837 | 0.025837 | 0.0 | 2.89 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.09 Other | | 0.07616 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306682 -384.79252 -384.79252 220.14059 -124.64634 -1.6232687 786.69139 -384.79252 0 306700 -384.79579 -384.79579 45.42791 19.185335 6.5921534 110.50624 -384.79579 0 306800 -384.79611 -384.79611 6.7816956 2.6177232 13.559071 4.1682926 -384.79611 0 306900 -384.79612 -384.79612 0.59075222 1.1339011 -0.55272488 1.1910805 -384.79612 0 307000 -384.79612 -384.79612 0.77169469 1.690997 1.2376143 -0.61352726 -384.79612 0 307100 -384.79612 -384.79612 0.043517884 -0.017374666 0.076223287 0.07170503 -384.79612 0 307200 -384.79612 -384.79612 0.087165878 -0.011681186 0.18176225 0.091416566 -384.79612 0 307300 -384.79612 -384.79612 0.022556032 -0.0059416549 0.029052846 0.044556904 -384.79612 0 307400 -384.79612 -384.79612 0.00027099444 -0.00078113179 0.0021681846 -0.00057406949 -384.79612 0 307500 -384.79612 -384.79612 -0.00028624334 -0.00040402054 -0.00016552549 -0.000289184 -384.79612 0 307600 -384.79612 -384.79612 -3.9663253e-06 2.896028e-06 -3.3581772e-07 -1.4459186e-05 -384.79612 0 307700 -384.79612 -384.79612 5.6338581e-08 1.4184647e-08 9.5824778e-08 5.9006319e-08 -384.79612 0 307756 -384.79612 -384.79612 3.1184578e-09 3.3605666e-09 3.3187921e-09 2.6760148e-09 -384.79612 0 Loop time of 1.29394 on 1 procs for 1074 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 = -384.792515049 -384.79611934 -384.79611934 Force two-norm initial, final = 0.651548 5.12376e-12 Force max component initial, final = 0.607135 2.59477e-12 Final line search alpha, max atom move = 1 2.59477e-12 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1273 | 1.1273 | 1.1273 | 0.0 | 87.12 Neigh | 0.034737 | 0.034737 | 0.034737 | 0.0 | 2.68 Comm | 0.032903 | 0.032903 | 0.032903 | 0.0 | 2.54 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.08 Other | | 0.09776 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307756 -384.73677 -384.73677 208.30444 -153.61975 0.18358826 778.34948 -384.73677 0 307800 -384.74014 -384.74014 6.8222805 34.936887 -18.075667 3.6056213 -384.74014 0 307900 -384.7402 -384.7402 1.2571088 2.1111437 0.58825768 1.0719249 -384.7402 0 308000 -384.7402 -384.7402 -0.19406168 -0.18806959 0.41792718 -0.81204262 -384.7402 0 308100 -384.7402 -384.7402 -0.069568445 -0.0095684586 -0.035251043 -0.16388583 -384.7402 0 308200 -384.7402 -384.7402 -6.0669341e-05 0.0018155408 0.00053615209 -0.0025337009 -384.7402 0 308276 -384.7402 -384.7402 0.0077885235 0.0082287846 0.0037897151 0.011347071 -384.7402 0 Loop time of 0.553575 on 1 procs for 520 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 = -384.736765834 -384.740201728 -384.740201728 Force two-norm initial, final = 0.647479 1.12354e-05 Force max component initial, final = 0.600836 8.75745e-06 Final line search alpha, max atom move = 1 8.75745e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4619 | 0.4619 | 0.4619 | 0.0 | 83.44 Neigh | 0.027824 | 0.027824 | 0.027824 | 0.0 | 5.03 Comm | 0.016594 | 0.016594 | 0.016594 | 0.0 | 3.00 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.09 Other | | 0.04664 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 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 : 308276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308276 -384.68512 -384.68512 203.10384 -145.43053 7.2701736 747.47187 -384.68512 0 308300 -384.68791 -384.68791 126.70541 140.71266 72.469415 166.93414 -384.68791 0 308400 -384.68812 -384.68812 2.8579447 2.0484558 17.274722 -10.749343 -384.68812 0 308500 -384.68813 -384.68813 -0.03329661 -0.14805181 -0.16983658 0.21799856 -384.68813 0 308600 -384.68813 -384.68813 0.09825911 0.09035377 0.22164991 -0.017226347 -384.68813 0 308700 -384.68813 -384.68813 -0.086855575 -0.37124912 0.11045117 0.00023122453 -384.68813 0 308800 -384.68813 -384.68813 -0.025951407 -0.018805281 -0.033449197 -0.025599744 -384.68813 0 308900 -384.68813 -384.68813 -0.00018505649 -0.00015010553 -0.00020390827 -0.00020115568 -384.68813 0 309000 -384.68813 -384.68813 -1.5144757e-06 -1.6183072e-06 -1.5448465e-06 -1.3802735e-06 -384.68813 0 309064 -384.68813 -384.68813 7.7916613e-08 1.6312583e-07 5.1410894e-08 1.9213121e-08 -384.68813 0 Loop time of 0.976242 on 1 procs for 788 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 = -384.68511709 -384.688128747 -384.688128747 Force two-norm initial, final = 0.619776 1.33045e-10 Force max component initial, final = 0.577139 1.26009e-10 Final line search alpha, max atom move = 1 1.26009e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79963 | 0.79963 | 0.79963 | 0.0 | 81.91 Neigh | 0.059942 | 0.059942 | 0.059942 | 0.0 | 6.14 Comm | 0.027864 | 0.027864 | 0.027864 | 0.0 | 2.85 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.08 Other | | 0.08782 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 83 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 : 309064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309064 -384.63957 -384.63957 203.99222 -104.03281 16.503785 699.5057 -384.63957 0 309100 -384.64198 -384.64198 115.02925 136.49218 125.36745 83.228125 -384.64198 0 309200 -384.6421 -384.6421 4.6033837 6.3894834 1.1625759 6.2580919 -384.6421 0 309300 -384.6421 -384.6421 1.8658509 3.273453 0.63042629 1.6936734 -384.6421 0 309400 -384.6421 -384.6421 0.20528866 0.012799301 0.60779919 -0.0047325116 -384.6421 0 309500 -384.6421 -384.6421 -0.056179112 -0.12332708 -0.049431411 0.0042211551 -384.6421 0 309600 -384.6421 -384.6421 -0.064600849 -0.096208323 -0.029563136 -0.068031086 -384.6421 0 309700 -384.6421 -384.6421 -0.013102932 -0.016677043 -0.017034864 -0.0055968896 -384.6421 0 309744 -384.6421 -384.6421 -0.0028432079 -0.016105124 0.007248445 0.00032705564 -384.6421 0 Loop time of 0.820708 on 1 procs for 680 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.639565519 -384.642100508 -384.642100508 Force two-norm initial, final = 0.574528 1.58331e-05 Force max component initial, final = 0.540234 1.24431e-05 Final line search alpha, max atom move = 1 1.24431e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66985 | 0.66985 | 0.66985 | 0.0 | 81.62 Neigh | 0.055276 | 0.055276 | 0.055276 | 0.0 | 6.74 Comm | 0.025036 | 0.025036 | 0.025036 | 0.0 | 3.05 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.09 Other | | 0.06965 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309744 -384.6015 -384.6015 196.83098 -52.495934 25.233116 617.75576 -384.6015 0 309800 -384.60338 -384.60338 13.408196 8.8254138 8.6969143 22.702261 -384.60338 0 309900 -384.60343 -384.60343 -1.3056195 -1.3579748 -0.85401221 -1.7048714 -384.60343 0 310000 -384.60343 -384.60343 0.53117513 0.10513084 0.40467747 1.0837171 -384.60343 0 310100 -384.60343 -384.60343 0.19421735 0.36161969 0.039264408 0.18176796 -384.60343 0 310200 -384.60343 -384.60343 -0.0021065538 0.034945534 -0.039677021 -0.0015881745 -384.60343 0 310300 -384.60343 -384.60343 -0.001147036 -0.0017824085 0.01102565 -0.012684349 -384.60343 0 310400 -384.60343 -384.60343 6.729322e-05 -0.00013595443 0.00010723829 0.0002305958 -384.60343 0 310500 -384.60343 -384.60343 3.4719384e-06 2.3244369e-06 2.6246942e-06 5.4666842e-06 -384.60343 0 310600 -384.60343 -384.60343 6.3658335e-09 -3.8300468e-08 4.2352901e-08 1.5045068e-08 -384.60343 0 310611 -384.60343 -384.60343 9.8132484e-09 -3.171848e-09 2.4820788e-08 7.7908055e-09 -384.60343 0 Loop time of 1.39293 on 1 procs for 867 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 = -384.601502775 -384.60343035 -384.60343035 Force two-norm initial, final = 0.502903 2.34307e-11 Force max component initial, final = 0.477215 1.91785e-11 Final line search alpha, max atom move = 1 1.91785e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1299 | 1.1299 | 1.1299 | 0.0 | 81.12 Neigh | 0.050634 | 0.050634 | 0.050634 | 0.0 | 3.64 Comm | 0.058095 | 0.058095 | 0.058095 | 0.0 | 4.17 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.02 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.07 Other | | 0.1531 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310611 -384.57119 -384.57119 168.88055 -30.411891 20.73371 516.31983 -384.57119 0 310700 -384.57249 -384.57249 11.952429 10.435507 5.8014345 19.620344 -384.57249 0 310800 -384.5725 -384.5725 2.3573664 3.1988933 3.2374408 0.63576525 -384.5725 0 310900 -384.5725 -384.5725 -0.68534801 -1.4404999 1.0922222 -1.7077664 -384.5725 0 311000 -384.5725 -384.5725 -0.34617113 -0.16141142 -0.22378142 -0.65332055 -384.5725 0 311100 -384.5725 -384.5725 -0.013255425 0.015829408 -0.31359282 0.25799714 -384.5725 0 311200 -384.5725 -384.5725 0.024703878 0.054163139 0.017373261 0.0025752343 -384.5725 0 311300 -384.5725 -384.5725 0.032556261 0.019203704 0.062422084 0.016042994 -384.5725 0 311400 -384.5725 -384.5725 4.627587e-05 2.842267e-05 4.4110721e-05 6.6294217e-05 -384.5725 0 311490 -384.5725 -384.5725 -6.3832336e-08 5.1607971e-07 -3.9136583e-07 -3.1621089e-07 -384.5725 0 Loop time of 0.931362 on 1 procs for 879 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 = -384.571186561 -384.572497058 -384.572497058 Force two-norm initial, final = 0.418744 1.09972e-09 Force max component initial, final = 0.398952 3.98873e-10 Final line search alpha, max atom move = 1 3.98873e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77297 | 0.77297 | 0.77297 | 0.0 | 82.99 Neigh | 0.05281 | 0.05281 | 0.05281 | 0.0 | 5.67 Comm | 0.027113 | 0.027113 | 0.027113 | 0.0 | 2.91 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.09 Other | | 0.0775 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 75 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 : 311490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311490 -384.54837 -384.54837 125.44748 -34.024159 12.221463 398.14512 -384.54837 0 311500 -384.54899 -384.54899 68.864761 9.6017934 171.90014 25.092346 -384.54899 0 311600 -384.54911 -384.54911 -13.27149 -19.643138 -17.052673 -3.1186585 -384.54911 0 311700 -384.54911 -384.54911 -4.6146267 -6.5044798 -5.9194315 -1.4199687 -384.54911 0 311800 -384.54911 -384.54911 0.052044693 -0.013991399 0.32487871 -0.15475323 -384.54911 0 311900 -384.54911 -384.54911 -0.23244123 -0.067013178 -0.48925166 -0.14105885 -384.54911 0 312000 -384.54911 -384.54911 -0.090343539 0.011328214 -0.17185034 -0.11050849 -384.54911 0 312100 -384.54911 -384.54911 -0.12667333 -0.065507465 -0.065375185 -0.24913734 -384.54911 0 312200 -384.54911 -384.54911 -0.054669454 -0.061876515 -0.10571084 0.0035789882 -384.54911 0 312284 -384.54911 -384.54911 0.018800415 0.048949599 0.0073580742 9.3571284e-05 -384.54911 0 Loop time of 1.02439 on 1 procs for 794 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 = -384.548371838 -384.549114981 -384.549114981 Force two-norm initial, final = 0.322449 6.96419e-05 Force max component initial, final = 0.307704 3.78379e-05 Final line search alpha, max atom move = 1 3.78379e-05 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85343 | 0.85343 | 0.85343 | 0.0 | 83.31 Neigh | 0.03903 | 0.03903 | 0.03903 | 0.0 | 3.81 Comm | 0.060622 | 0.060622 | 0.060622 | 0.0 | 5.92 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.08 Other | | 0.07037 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 79 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312284 -384.53313 -384.53313 80.418301 -38.927565 4.1673981 276.01507 -384.53313 0 312300 -384.5334 -384.5334 -63.213917 -53.4875 -109.74757 -26.406685 -384.5334 0 312400 -384.53345 -384.53345 -5.8435452 -8.8149754 -8.9680654 0.25240502 -384.53345 0 312500 -384.53346 -384.53346 -4.1991396 -5.6985028 -5.7303798 -1.1685363 -384.53346 0 312600 -384.53346 -384.53346 0.062336275 -0.21444961 -0.231873 0.63333144 -384.53346 0 312700 -384.53346 -384.53346 -0.22441445 -0.62996558 0.068651475 -0.11192923 -384.53346 0 312800 -384.53346 -384.53346 -0.11965584 -0.054085736 -0.087602397 -0.21727938 -384.53346 0 312900 -384.53346 -384.53346 0.00098175922 -0.001322035 0.0029413548 0.0013259578 -384.53346 0 313000 -384.53346 -384.53346 2.4647152e-05 -8.2278414e-06 2.0243785e-05 6.1925512e-05 -384.53346 0 313042 -384.53346 -384.53346 -0.00019575985 -0.00027188555 -0.00025940558 -5.5988411e-05 -384.53346 0 Loop time of 0.930891 on 1 procs for 758 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 = -384.533126804 -384.533461757 -384.533461757 Force two-norm initial, final = 0.223775 3.06474e-07 Force max component initial, final = 0.213346 2.10186e-07 Final line search alpha, max atom move = 1 2.10186e-07 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73852 | 0.73852 | 0.73852 | 0.0 | 79.33 Neigh | 0.050335 | 0.050335 | 0.050335 | 0.0 | 5.41 Comm | 0.041262 | 0.041262 | 0.041262 | 0.0 | 4.43 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.08 Other | | 0.0999 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313042 -384.52608 -384.52608 43.751163 -16.898407 -0.40537851 148.55728 -384.52608 0 313100 -384.52616 -384.52616 0.68219261 4.6871218 -2.8033396 0.1627956 -384.52616 0 313200 -384.52616 -384.52616 -2.9147579 -4.7551514 -3.4600053 -0.52911693 -384.52616 0 313300 -384.52616 -384.52616 0.30522967 -0.36330351 -0.054105579 1.3330981 -384.52616 0 313400 -384.52616 -384.52616 0.082962587 0.97633818 -0.57675939 -0.15069102 -384.52616 0 313500 -384.52616 -384.52616 -0.22084042 -0.49917594 -0.21561567 0.052270339 -384.52616 0 313600 -384.52616 -384.52616 -0.028645759 -0.034945833 0.023702387 -0.074693831 -384.52616 0 313700 -384.52616 -384.52616 -0.023266063 -0.049522292 -0.00070059656 -0.0195753 -384.52616 0 313780 -384.52616 -384.52616 -1.6276261e-06 -1.9012236e-05 7.0848936e-05 -5.6719578e-05 -384.52616 0 Loop time of 0.831945 on 1 procs for 738 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 = -384.526075587 -384.526163484 -384.526163484 Force two-norm initial, final = 0.119109 2.97565e-07 Force max component initial, final = 0.11484 8.21447e-08 Final line search alpha, max atom move = 1 8.21447e-08 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71297 | 0.71297 | 0.71297 | 0.0 | 85.70 Neigh | 0.026253 | 0.026253 | 0.026253 | 0.0 | 3.16 Comm | 0.022226 | 0.022226 | 0.022226 | 0.0 | 2.67 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.09 Other | | 0.06962 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 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 : 313780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313780 -384.52763 -384.52763 20.16948 30.615818 -1.0727034 30.965326 -384.52763 0 313800 -384.52763 -384.52763 -3.1428416 -3.2240354 -9.1209856 2.9164963 -384.52763 0 313900 -384.52763 -384.52763 -0.75990247 -0.82176701 0.30534113 -1.7632815 -384.52763 0 314000 -384.52763 -384.52763 -0.073299172 0.1040875 -0.20362192 -0.12036309 -384.52763 0 314100 -384.52763 -384.52763 -0.02348514 -0.0085595317 0.0073666118 -0.0692625 -384.52763 0 314200 -384.52763 -384.52763 -0.0016626297 -0.0027470171 -0.0022744984 3.3626377e-05 -384.52763 0 314300 -384.52763 -384.52763 0.00036742235 0.00038723149 0.00023835227 0.0004766833 -384.52763 0 314400 -384.52763 -384.52763 -5.0908317e-08 2.5715198e-07 1.6761883e-06 -2.0860653e-06 -384.52763 0 314500 -384.52763 -384.52763 -9.4329041e-09 7.6887715e-09 -1.2875113e-08 -2.3112371e-08 -384.52763 0 314514 -384.52763 -384.52763 -8.5132284e-09 -2.6577291e-09 -1.8932802e-08 -3.9491543e-09 -384.52763 0 Loop time of 0.853526 on 1 procs for 734 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 = -384.527625925 -384.527633851 -384.527633851 Force two-norm initial, final = 0.0347555 1.53862e-11 Force max component initial, final = 0.0239386 1.46371e-11 Final line search alpha, max atom move = 1 1.46371e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.734 | 0.734 | 0.734 | 0.0 | 86.00 Neigh | 0.0025492 | 0.0025492 | 0.0025492 | 0.0 | 0.30 Comm | 0.020732 | 0.020732 | 0.020732 | 0.0 | 2.43 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.08 Other | | 0.09538 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 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 : 314514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314514 -384.53753 -384.53753 -13.791188 63.262294 -3.2571342 -101.37872 -384.53753 0 314600 -384.53762 -384.53762 1.095768 0.43422932 0.3397499 2.5133249 -384.53762 0 314700 -384.53762 -384.53762 -0.32113861 -0.17246747 -0.4845598 -0.30638858 -384.53762 0 314800 -384.53762 -384.53762 -0.18471008 0.00055199488 -0.30883456 -0.24584769 -384.53762 0 314900 -384.53762 -384.53762 -0.339341 -0.46036005 -0.21800174 -0.33966122 -384.53762 0 315000 -384.53762 -384.53762 -0.12170929 -0.11701596 -0.12892057 -0.11919134 -384.53762 0 315100 -384.53762 -384.53762 -0.006829558 0.0028073909 -0.032897574 0.0096015095 -384.53762 0 315128 -384.53762 -384.53762 -0.087436791 -0.091183903 -0.14770532 -0.023421146 -384.53762 0 Loop time of 0.745736 on 1 procs for 614 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 = -384.537533458 -384.537617987 -384.537617987 Force two-norm initial, final = 0.0982165 0.000137671 Force max component initial, final = 0.0783751 0.000114189 Final line search alpha, max atom move = 1 0.000114189 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66484 | 0.66484 | 0.66484 | 0.0 | 89.15 Neigh | 0.010771 | 0.010771 | 0.010771 | 0.0 | 1.44 Comm | 0.017208 | 0.017208 | 0.017208 | 0.0 | 2.31 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.08 Other | | 0.05219 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 315128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315128 -384.55504 -384.55504 -66.601277 57.779547 -8.2714401 -249.31194 -384.55504 0 315200 -384.55539 -384.55539 3.0507443 6.2255089 6.3629116 -3.4361875 -384.55539 0 315300 -384.5554 -384.5554 3.5515958 5.4334714 5.4713415 -0.25002554 -384.5554 0 315400 -384.5554 -384.5554 2.1822329 2.8755264 2.8879794 0.78319291 -384.5554 0 315500 -384.5554 -384.5554 -0.29353328 -0.090935985 -0.50937019 -0.28029368 -384.5554 0 315600 -384.5554 -384.5554 -0.12019539 -0.068935019 -0.30341088 0.011759732 -384.5554 0 315700 -384.5554 -384.5554 -0.15287495 -0.17368042 -0.30549372 0.020549298 -384.5554 0 315800 -384.5554 -384.5554 -0.21413229 -0.36551941 -0.37783609 0.10095863 -384.5554 0 315900 -384.5554 -384.5554 -0.051077386 -0.00021543624 0.056459846 -0.20947657 -384.5554 0 316000 -384.5554 -384.5554 0.03493021 0.023002752 0.041481161 0.040306716 -384.5554 0 316087 -384.5554 -384.5554 -0.0084774254 -0.0074819719 -0.0043986833 -0.013551621 -384.5554 0 Loop time of 1.14486 on 1 procs for 959 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.555041184 -384.555403867 -384.555403867 Force two-norm initial, final = 0.207999 1.34043e-05 Force max component initial, final = 0.192736 1.04768e-05 Final line search alpha, max atom move = 1 1.04768e-05 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97216 | 0.97216 | 0.97216 | 0.0 | 84.92 Neigh | 0.055062 | 0.055062 | 0.055062 | 0.0 | 4.81 Comm | 0.030255 | 0.030255 | 0.030255 | 0.0 | 2.64 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.08 Other | | 0.08623 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316087 -384.57974 -384.57974 -129.29111 31.802761 -17.484264 -402.19183 -384.57974 0 316100 -384.58046 -384.58046 -33.518569 -25.551725 -53.537075 -21.466906 -384.58046 0 316200 -384.58059 -384.58059 2.7678579 4.4569788 4.5328436 -0.6862486 -384.58059 0 316300 -384.58059 -384.58059 2.0210842 2.6124531 2.6984305 0.75236899 -384.58059 0 316400 -384.58059 -384.58059 -0.22802372 -0.59482616 -0.50691622 0.41767122 -384.58059 0 316500 -384.58059 -384.58059 -1.1255152 -1.5026067 -1.3953171 -0.4786218 -384.58059 0 316600 -384.58059 -384.58059 -0.033594637 -0.054812888 -0.061617914 0.015646891 -384.58059 0 316700 -384.58059 -384.58059 -0.067927761 -0.10364002 -0.082510334 -0.017632932 -384.58059 0 316725 -384.58059 -384.58059 0.030948854 0.0025231453 0.071869946 0.01845347 -384.58059 0 Loop time of 0.715231 on 1 procs for 638 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 = -384.579742314 -384.580591404 -384.580591404 Force two-norm initial, final = 0.326236 6.47887e-05 Force max component initial, final = 0.310893 5.55463e-05 Final line search alpha, max atom move = 1 5.55463e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60883 | 0.60883 | 0.60883 | 0.0 | 85.12 Neigh | 0.026768 | 0.026768 | 0.026768 | 0.0 | 3.74 Comm | 0.020164 | 0.020164 | 0.020164 | 0.0 | 2.82 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.09 Other | | 0.05871 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 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 : 316725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316725 -384.61203 -384.61203 -186.64183 16.646817 -29.537495 -547.0348 -384.61203 0 316800 -384.6135 -384.6135 0.048884437 -11.828078 -17.564046 29.538777 -384.6135 0 316900 -384.61355 -384.61355 7.604565 -3.5214528 -3.5742899 29.909438 -384.61355 0 317000 -384.61356 -384.61356 2.9832472 0.59384114 0.51362829 7.8422721 -384.61356 0 317100 -384.61356 -384.61356 -0.010231099 -0.030336804 -0.25938816 0.25903167 -384.61356 0 317200 -384.61356 -384.61356 0.015335545 -0.11539076 0.027886604 0.1335108 -384.61356 0 317300 -384.61356 -384.61356 0.015118106 0.056186648 -0.21581169 0.20497936 -384.61356 0 317400 -384.61356 -384.61356 -0.00087131363 0.0084868232 0.0071781763 -0.01827894 -384.61356 0 317425 -384.61356 -384.61356 -0.037228082 0.0048662686 -0.01625123 -0.10029929 -384.61356 0 Loop time of 1.08317 on 1 procs for 700 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 = -384.612028559 -384.613564067 -384.613564067 Force two-norm initial, final = 0.441375 8.17565e-05 Force max component initial, final = 0.422791 7.75244e-05 Final line search alpha, max atom move = 1 7.75244e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79916 | 0.79916 | 0.79916 | 0.0 | 73.78 Neigh | 0.15447 | 0.15447 | 0.15447 | 0.0 | 14.26 Comm | 0.040266 | 0.040266 | 0.040266 | 0.0 | 3.72 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.06 Other | | 0.08847 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 248 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317425 -384.65267 -384.65267 -215.10307 40.371311 -29.259571 -656.42094 -384.65267 0 317500 -384.65484 -384.65484 -48.527774 -60.857397 -56.128799 -28.597126 -384.65484 0 317600 -384.65491 -384.65491 -6.238252 -11.240187 -10.764539 3.2899705 -384.65491 0 317700 -384.65492 -384.65492 -3.0209954 -4.7194721 -4.6740814 0.33056722 -384.65492 0 317800 -384.65492 -384.65492 -1.4845497 -0.80878495 -1.5034768 -2.1413874 -384.65492 0 317900 -384.65492 -384.65492 -0.24872082 -0.20996378 -0.1698737 -0.36632497 -384.65492 0 318000 -384.65492 -384.65492 -0.27014167 -0.22103815 -0.34703555 -0.2423513 -384.65492 0 318100 -384.65492 -384.65492 -0.15972226 -0.16969716 -0.12806484 -0.18140477 -384.65492 0 318200 -384.65492 -384.65492 -0.030380308 -0.043796752 -0.070148882 0.022804711 -384.65492 0 318300 -384.65492 -384.65492 0.29652482 0.13725557 0.31053799 0.44178088 -384.65492 0 318400 -384.65492 -384.65492 -0.034704969 -0.068274219 -0.035097981 -0.00074270552 -384.65492 0 318500 -384.65492 -384.65492 0.00085740642 0.021420565 0.024627147 -0.043475493 -384.65492 0 318600 -384.65492 -384.65492 -0.004334991 -0.003042107 -0.0058912631 -0.0040716028 -384.65492 0 318666 -384.65492 -384.65492 1.4736586e-05 3.4258846e-05 4.8658134e-05 -3.8707221e-05 -384.65492 0 Loop time of 1.4496 on 1 procs for 1241 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.652668309 -384.654918528 -384.654918528 Force two-norm initial, final = 0.530028 6.0131e-08 Force max component initial, final = 0.50721 3.75871e-08 Final line search alpha, max atom move = 1 3.75871e-08 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1957 | 1.1957 | 1.1957 | 0.0 | 82.48 Neigh | 0.098702 | 0.098702 | 0.098702 | 0.0 | 6.81 Comm | 0.042613 | 0.042613 | 0.042613 | 0.0 | 2.94 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.02 Modify | 0.0012274 | 0.0012274 | 0.0012274 | 0.0 | 0.08 Other | | 0.1111 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 210 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318666 -384.70144 -384.70144 -225.15994 82.136611 -22.248733 -735.3677 -384.70144 0 318700 -384.70414 -384.70414 -8.252117 16.516591 -12.789719 -28.483224 -384.70414 0 318800 -384.70431 -384.70431 1.2245913 -0.82764806 2.3043871 2.1970348 -384.70431 0 318900 -384.70432 -384.70432 -0.39995346 -0.34149003 -0.44686905 -0.41150131 -384.70432 0 319000 -384.70432 -384.70432 -0.018884062 -0.050737177 -0.025960657 0.020045649 -384.70432 0 319100 -384.70432 -384.70432 -0.021740567 -0.031446374 -0.081696813 0.047921485 -384.70432 0 319200 -384.70432 -384.70432 -0.00021235936 -0.00091786303 -0.0012020044 0.0014827894 -384.70432 0 319243 -384.70432 -384.70432 4.1394801e-06 6.2149862e-05 -3.0241049e-05 -1.9490373e-05 -384.70432 0 Loop time of 0.63026 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 = -384.701443432 -384.704320795 -384.704320795 Force two-norm initial, final = 0.596722 3.40325e-07 Force max component initial, final = 0.568054 7.50331e-08 Final line search alpha, max atom move = 1 7.50331e-08 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50559 | 0.50559 | 0.50559 | 0.0 | 80.22 Neigh | 0.05277 | 0.05277 | 0.05277 | 0.0 | 8.37 Comm | 0.019918 | 0.019918 | 0.019918 | 0.0 | 3.16 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.09 Other | | 0.05132 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319243 -384.75698 -384.75698 -226.44619 112.59727 -12.137529 -779.7983 -384.75698 0 319300 -384.76018 -384.76018 25.652049 32.907952 42.873492 1.1747024 -384.76018 0 319400 -384.76031 -384.76031 -0.67215443 -1.2289499 -1.0893206 0.3018072 -384.76031 0 319500 -384.76031 -384.76031 -0.60262343 -0.72135621 -0.12261943 -0.96389466 -384.76031 0 319600 -384.76031 -384.76031 -1.0788857 -2.5583085 -0.55170382 -0.12664484 -384.76031 0 319700 -384.76031 -384.76031 0.23701706 -0.062206731 0.34317172 0.4300862 -384.76031 0 319800 -384.76031 -384.76031 0.16228971 0.28912042 -0.039229919 0.23697864 -384.76031 0 319900 -384.76031 -384.76031 0.18077505 0.3581154 -0.027024304 0.21123405 -384.76031 0 320000 -384.76031 -384.76031 0.0064819031 -0.032672059 -0.021326461 0.073444229 -384.76031 0 320100 -384.76031 -384.76031 -0.00073339356 -0.0039179398 -0.0013601103 0.0030778694 -384.76031 0 320200 -384.76031 -384.76031 -2.8854297e-05 -4.928852e-05 -3.0327253e-05 -6.9471173e-06 -384.76031 0 320300 -384.76031 -384.76031 -1.9945536e-06 -8.2009771e-07 -4.096025e-06 -1.067538e-06 -384.76031 0 320400 -384.76031 -384.76031 1.2276605e-08 1.0600277e-08 1.2982263e-08 1.3247273e-08 -384.76031 0 320419 -384.76031 -384.76031 -3.3379412e-09 -6.5810931e-09 -2.5323325e-09 -9.0039789e-10 -384.76031 0 Loop time of 1.3299 on 1 procs for 1176 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 = -384.756977472 -384.76031018 -384.76031018 Force two-norm initial, final = 0.636706 1.2063e-11 Force max component initial, final = 0.602201 5.07981e-12 Final line search alpha, max atom move = 1 5.07981e-12 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1362 | 1.1362 | 1.1362 | 0.0 | 85.43 Neigh | 0.0456 | 0.0456 | 0.0456 | 0.0 | 3.43 Comm | 0.037121 | 0.037121 | 0.037121 | 0.0 | 2.79 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.02 Modify | 0.0012219 | 0.0012219 | 0.0012219 | 0.0 | 0.09 Other | | 0.1095 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 87 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320419 -384.81691 -384.81691 -230.92811 109.71257 -10.278559 -792.21834 -384.81691 0 320500 -384.82052 -384.82052 -2.1651487 -3.6098997 -7.5639045 4.6783581 -384.82052 0 320600 -384.82058 -384.82058 1.5488602 0.36909653 1.220452 3.0570322 -384.82058 0 320700 -384.82058 -384.82058 0.10070004 0.10550288 0.033239465 0.16335777 -384.82058 0 320800 -384.82058 -384.82058 0.033721883 -0.044737741 0.10503488 0.040868514 -384.82058 0 320900 -384.82058 -384.82058 0.036186446 0.030767763 0.073864496 0.0039270789 -384.82058 0 320962 -384.82058 -384.82058 0.031564155 0.028993402 0.016459272 0.049239791 -384.82058 0 Loop time of 0.71239 on 1 procs for 543 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 = -384.816909321 -384.820578163 -384.820578163 Force two-norm initial, final = 0.648056 6.017e-05 Force max component initial, final = 0.611626 3.80234e-05 Final line search alpha, max atom move = 1 3.80234e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56805 | 0.56805 | 0.56805 | 0.0 | 79.74 Neigh | 0.058736 | 0.058736 | 0.058736 | 0.0 | 8.24 Comm | 0.018355 | 0.018355 | 0.018355 | 0.0 | 2.58 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.07 Other | | 0.06664 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 83 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320962 -384.87861 -384.87861 -235.2287 83.165001 -10.885699 -777.96539 -384.87861 0 321000 -384.88209 -384.88209 43.585519 76.020759 -16.260195 70.995993 -384.88209 0 321100 -384.88229 -384.88229 16.922164 3.8277166 -2.9729841 49.91176 -384.88229 0 321200 -384.88231 -384.88231 0.028539084 0.39956974 0.43353497 -0.74748746 -384.88231 0 321300 -384.88231 -384.88231 -0.44448274 -1.6921468 0.21718728 0.14151126 -384.88231 0 321400 -384.88231 -384.88231 -0.0096607033 -0.063289256 -0.031920406 0.066227553 -384.88231 0 321500 -384.88231 -384.88231 0.00065528665 0.00079351112 0.00082024127 0.00035210757 -384.88231 0 321600 -384.88231 -384.88231 -3.8193574e-05 -4.3105216e-05 -5.1979954e-05 -1.949555e-05 -384.88231 0 321700 -384.88231 -384.88231 1.0382609e-07 1.9546928e-06 1.8036934e-06 -3.4469079e-06 -384.88231 0 321770 -384.88231 -384.88231 1.3583002e-09 8.2777369e-09 -3.9233422e-09 -2.7949396e-10 -384.88231 0 Loop time of 1.25266 on 1 procs for 808 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 = -384.878613046 -384.882306437 -384.882306437 Force two-norm initial, final = 0.635589 8.38201e-12 Force max component initial, final = 0.600454 6.38574e-12 Final line search alpha, max atom move = 1 6.38574e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0488 | 1.0488 | 1.0488 | 0.0 | 83.73 Neigh | 0.072148 | 0.072148 | 0.072148 | 0.0 | 5.76 Comm | 0.039006 | 0.039006 | 0.039006 | 0.0 | 3.11 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.07 Other | | 0.09165 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 Neighbor list builds = 96 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321770 -384.93856 -384.93856 -236.8894 41.279771 -10.611458 -741.33652 -384.93856 0 321800 -384.94176 -384.94176 -16.498016 -31.706725 -5.1808294 -12.606492 -384.94176 0 321900 -384.94198 -384.94198 6.1739248 9.594785 0.19195169 8.7350377 -384.94198 0 322000 -384.94198 -384.94198 0.19219796 -0.12260912 0.031380084 0.66782291 -384.94198 0 322100 -384.94198 -384.94198 0.24050848 0.18465157 0.15781988 0.37905401 -384.94198 0 322200 -384.94198 -384.94198 -0.0057802806 -0.005869539 0.010840559 -0.022311862 -384.94198 0 322300 -384.94198 -384.94198 0.00013209292 0.00030721517 0.00044137819 -0.00035231461 -384.94198 0 322345 -384.94198 -384.94198 -4.1461631e-05 -0.0002091751 -7.9064071e-05 0.00016385428 -384.94198 0 Loop time of 0.799527 on 1 procs for 575 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 = -384.938555286 -384.94198315 -384.94198315 Force two-norm initial, final = 0.603925 2.15553e-07 Force max component initial, final = 0.572026 1.61325e-07 Final line search alpha, max atom move = 1 1.61325e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66447 | 0.66447 | 0.66447 | 0.0 | 83.11 Neigh | 0.036106 | 0.036106 | 0.036106 | 0.0 | 4.52 Comm | 0.0365 | 0.0365 | 0.0365 | 0.0 | 4.57 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.08 Other | | 0.06166 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322345 -384.99254 -384.99254 -217.30908 -4.2134268 1.8129798 -649.52679 -384.99254 0 322400 -384.99515 -384.99515 -3.5094655 -23.491392 36.491922 -23.528926 -384.99515 0 322500 -384.99524 -384.99524 -2.7631051 -3.6072935 -1.8373295 -2.8446924 -384.99524 0 322600 -384.99524 -384.99524 0.0064159026 -0.33622616 0.22291778 0.13255609 -384.99524 0 322700 -384.99524 -384.99524 0.029653278 -0.023906786 0.042062658 0.070803963 -384.99524 0 322800 -384.99524 -384.99524 -0.059902549 -0.067299144 -0.052628108 -0.059780396 -384.99524 0 322900 -384.99524 -384.99524 -0.0060523565 -0.020758153 0.0026301679 -2.9083905e-05 -384.99524 0 323000 -384.99524 -384.99524 0.00068745253 -0.0081874471 0.0023513596 0.007898445 -384.99524 0 323100 -384.99524 -384.99524 -3.5910343e-05 -1.6049918e-05 -5.9353664e-05 -3.2327448e-05 -384.99524 0 323200 -384.99524 -384.99524 -1.171732e-05 -1.1709771e-05 -1.1284553e-05 -1.2157636e-05 -384.99524 0 323278 -384.99524 -384.99524 -3.3381367e-08 -4.1558356e-08 -3.8240689e-08 -2.0345055e-08 -384.99524 0 Loop time of 1.33418 on 1 procs for 933 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 = -384.992538145 -384.995237678 -384.995237678 Force two-norm initial, final = 0.528672 6.60986e-11 Force max component initial, final = 0.501053 3.20456e-11 Final line search alpha, max atom move = 1 3.20456e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0817 | 1.0817 | 1.0817 | 0.0 | 81.08 Neigh | 0.072183 | 0.072183 | 0.072183 | 0.0 | 5.41 Comm | 0.045684 | 0.045684 | 0.045684 | 0.0 | 3.42 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.07 Other | | 0.1334 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323278 -385.03562 -385.03562 -178.14602 -55.477357 26.08422 -505.04493 -385.03562 0 323300 -385.03712 -385.03712 -61.489518 -57.084348 -76.484674 -50.899531 -385.03712 0 323400 -385.03727 -385.03727 -9.6000319 4.7671335 -19.089366 -14.477863 -385.03727 0 323500 -385.03727 -385.03727 0.15186994 1.0311537 -0.72557885 0.15003494 -385.03727 0 323600 -385.03727 -385.03727 0.20076112 -0.52213174 0.21036662 0.91404847 -385.03727 0 323700 -385.03727 -385.03727 -0.0051367768 0.012053784 -0.013732299 -0.013731815 -385.03727 0 323789 -385.03727 -385.03727 0.0017410381 0.0019238553 -0.0131707 0.016469959 -385.03727 0 Loop time of 0.615399 on 1 procs for 511 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 = -385.035623328 -385.037269904 -385.037269904 Force two-norm initial, final = 0.414342 1.65611e-05 Force max component initial, final = 0.389507 1.27043e-05 Final line search alpha, max atom move = 1 1.27043e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51655 | 0.51655 | 0.51655 | 0.0 | 83.94 Neigh | 0.032747 | 0.032747 | 0.032747 | 0.0 | 5.32 Comm | 0.017415 | 0.017415 | 0.017415 | 0.0 | 2.83 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.09 Other | | 0.04802 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323789 -385.06348 -385.06348 -115.14641 -104.21295 62.499076 -303.72537 -385.06348 0 323800 -385.06402 -385.06402 -15.620395 -9.2976687 -39.741071 2.1775533 -385.06402 0 323900 -385.06413 -385.06413 -1.146502 -2.487216 -0.4373564 -0.51493373 -385.06413 0 324000 -385.06413 -385.06413 1.4154437 -0.63022439 2.922212 1.9543435 -385.06413 0 324100 -385.06413 -385.06413 -0.018259547 -0.035276253 -0.03737798 0.017875591 -385.06413 0 324200 -385.06413 -385.06413 0.0023918352 0.0021496166 0.0021998666 0.0028260225 -385.06413 0 324300 -385.06413 -385.06413 6.1691502e-07 1.1584047e-05 -4.2749067e-06 -5.4583954e-06 -385.06413 0 324316 -385.06413 -385.06413 4.7350017e-07 6.9200022e-07 1.8240941e-06 -1.0955938e-06 -385.06413 0 Loop time of 0.785195 on 1 procs for 527 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 = -385.063480029 -385.064127519 -385.064127519 Force two-norm initial, final = 0.265925 3.79139e-09 Force max component initial, final = 0.2342 1.40621e-09 Final line search alpha, max atom move = 1 1.40621e-09 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68821 | 0.68821 | 0.68821 | 0.0 | 87.65 Neigh | 0.013872 | 0.013872 | 0.013872 | 0.0 | 1.77 Comm | 0.018827 | 0.018827 | 0.018827 | 0.0 | 2.40 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.07 Other | | 0.06363 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324316 -385.0739 -385.0739 -42.339217 -148.45519 101.34924 -79.911708 -385.0739 0 324400 -385.07399 -385.07399 1.780398 2.8266865 0.29231263 2.222195 -385.07399 0 324500 -385.07399 -385.07399 -0.16580465 -0.087193131 -0.72628754 0.3160667 -385.07399 0 324600 -385.07399 -385.07399 -0.65666071 -1.1469277 -0.58401021 -0.23904426 -385.07399 0 324700 -385.07399 -385.07399 0.041331862 0.067665846 -0.41671892 0.47304866 -385.07399 0 324800 -385.07399 -385.07399 -0.052377194 0.064716432 -0.17478372 -0.047064294 -385.07399 0 324839 -385.07399 -385.07399 0.051089016 0.071869596 0.02796665 0.053430802 -385.07399 0 Loop time of 0.568407 on 1 procs for 523 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 = -385.073895171 -385.073990887 -385.073990887 Force two-norm initial, final = 0.154825 7.31298e-05 Force max component initial, final = 0.114459 5.54171e-05 Final line search alpha, max atom move = 1 5.54171e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49432 | 0.49432 | 0.49432 | 0.0 | 86.97 Neigh | 0.0055187 | 0.0055187 | 0.0055187 | 0.0 | 0.97 Comm | 0.015454 | 0.015454 | 0.015454 | 0.0 | 2.72 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.09 Other | | 0.05249 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324839 -385.06771 -385.06771 27.045649 -183.50786 137.57936 127.06544 -385.06771 0 324900 -385.06783 -385.06783 -1.105043 0.47935697 -2.9942655 -0.80022043 -385.06783 0 325000 -385.06783 -385.06783 -0.95080313 -0.34261767 -0.39111483 -2.1186769 -385.06783 0 325100 -385.06783 -385.06783 0.20675717 0.41671272 0.16078388 0.042774909 -385.06783 0 325200 -385.06783 -385.06783 0.0015803957 0.017649098 -0.025914614 0.013006703 -385.06783 0 325300 -385.06783 -385.06783 0.0016294818 0.024589018 0.0075140633 -0.027214636 -385.06783 0 325400 -385.06783 -385.06783 -0.0099209367 -0.0078116795 -0.011682897 -0.010268234 -385.06783 0 325421 -385.06783 -385.06783 0.030603928 0.035617016 0.023680766 0.032514001 -385.06783 0 Loop time of 0.631161 on 1 procs for 582 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 = -385.067711274 -385.067832519 -385.067832519 Force two-norm initial, final = 0.204516 4.27372e-05 Force max component initial, final = 0.141478 2.74667e-05 Final line search alpha, max atom move = 1 2.74667e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5536 | 0.5536 | 0.5536 | 0.0 | 87.71 Neigh | 0.0049443 | 0.0049443 | 0.0049443 | 0.0 | 0.78 Comm | 0.017265 | 0.017265 | 0.017265 | 0.0 | 2.74 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.09 Other | | 0.05465 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 325421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325421 -385.04833 -385.04833 74.999154 -210.70711 160.93231 274.77226 -385.04833 0 325500 -385.0488 -385.0488 -9.6553236 -9.0306505 -13.405783 -6.5295376 -385.0488 0 325600 -385.04881 -385.04881 -0.43058583 -0.5181789 -0.30886512 -0.46471346 -385.04881 0 325700 -385.04881 -385.04881 -0.32307345 -0.56673119 -0.36623271 -0.036256464 -385.04881 0 325800 -385.04881 -385.04881 0.092146351 0.020720797 0.01277718 0.24294108 -385.04881 0 325900 -385.04881 -385.04881 -0.013724617 0.051396724 -0.15515932 0.062588745 -385.04881 0 326000 -385.04881 -385.04881 0.0025083247 0.0027242456 0.0016150203 0.0031857081 -385.04881 0 326100 -385.04881 -385.04881 -0.00035971623 -0.00021924534 -0.0011912189 0.0003313155 -385.04881 0 326200 -385.04881 -385.04881 -2.8675243e-06 -2.4771361e-06 -4.1504554e-06 -1.9749812e-06 -385.04881 0 326293 -385.04881 -385.04881 1.5888968e-09 1.363616e-10 -7.2466702e-10 5.3549958e-09 -385.04881 0 Loop time of 1.10719 on 1 procs for 872 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.04832872 -385.048806468 -385.048806468 Force two-norm initial, final = 0.302743 5.69408e-12 Force max component initial, final = 0.211844 4.12814e-12 Final line search alpha, max atom move = 1 4.12814e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95045 | 0.95045 | 0.95045 | 0.0 | 85.84 Neigh | 0.032827 | 0.032827 | 0.032827 | 0.0 | 2.96 Comm | 0.028261 | 0.028261 | 0.028261 | 0.0 | 2.55 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.09 Other | | 0.09453 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 326293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326293 -385.01963 -385.01963 102.56198 17.575208 -32.553952 322.66467 -385.01963 0 326300 -385.02017 -385.02017 -5.7701142 -0.86005488 -44.76388 28.313592 -385.02017 0 326400 -385.02034 -385.02034 -5.3653051 -5.3845223 -3.2706617 -7.4407311 -385.02034 0 326500 -385.02034 -385.02034 -0.22667599 -0.088590279 -0.51077179 -0.080665893 -385.02034 0 326600 -385.02034 -385.02034 -1.2991827 -0.59506748 -1.7001327 -1.6023478 -385.02034 0 326700 -385.02034 -385.02034 -0.047434547 0.061128517 -0.067729037 -0.13570312 -385.02034 0 326800 -385.02034 -385.02034 -0.035883816 -0.10022934 -0.033365039 0.025942936 -385.02034 0 326900 -385.02034 -385.02034 0.0069425625 0.010879086 -0.0017023124 0.011650914 -385.02034 0 326999 -385.02034 -385.02034 0.0067777764 0.0071905136 0.0066891969 0.0064536187 -385.02034 0 Loop time of 0.907582 on 1 procs for 706 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 = -385.019628237 -385.020342744 -385.020342744 Force two-norm initial, final = 0.267265 9.36786e-06 Force max component initial, final = 0.248787 5.54485e-06 Final line search alpha, max atom move = 1 5.54485e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78711 | 0.78711 | 0.78711 | 0.0 | 86.73 Neigh | 0.027788 | 0.027788 | 0.027788 | 0.0 | 3.06 Comm | 0.023247 | 0.023247 | 0.023247 | 0.0 | 2.56 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.08 Other | | 0.06851 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 56 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 : 326999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326999 -384.98774 -384.98774 112.33036 -220.30544 143.19743 414.0991 -384.98774 0 327000 -384.98783 -384.98783 -182.69544 -250.15837 -139.72976 -158.19818 -384.98783 0 327100 -384.98879 -384.98879 -1.7379777 -0.29528031 -5.5819928 0.66333994 -384.98879 0 327200 -384.98879 -384.98879 -0.26961819 -0.5583134 -0.29858479 0.048043627 -384.98879 0 327300 -384.98879 -384.98879 -0.093294111 -0.41556055 0.033535609 0.10214261 -384.98879 0 327400 -384.98879 -384.98879 0.15956976 0.26909517 0.31111513 -0.10150101 -384.98879 0 327500 -384.98879 -384.98879 -0.0017128829 -0.0022825821 -0.0028479981 -8.0686432e-06 -384.98879 0 327600 -384.98879 -384.98879 -6.7811387e-05 -0.00014475941 0.00010580212 -0.00016447688 -384.98879 0 327700 -384.98879 -384.98879 -7.5814889e-07 6.9283829e-06 -1.6979658e-05 7.7768287e-06 -384.98879 0 327800 -384.98879 -384.98879 -3.3078624e-08 2.7025987e-08 -7.7678234e-08 -4.8583624e-08 -384.98879 0 327838 -384.98879 -384.98879 3.3763314e-09 -6.4278118e-11 6.9063141e-10 9.502641e-09 -384.98879 0 Loop time of 0.984198 on 1 procs for 839 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 = -384.987743151 -384.98879116 -384.98879116 Force two-norm initial, final = 0.394792 8.00789e-12 Force max component initial, final = 0.319319 7.32651e-12 Final line search alpha, max atom move = 1 7.32651e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84535 | 0.84535 | 0.84535 | 0.0 | 85.89 Neigh | 0.015504 | 0.015504 | 0.015504 | 0.0 | 1.58 Comm | 0.02572 | 0.02572 | 0.02572 | 0.0 | 2.61 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.09 Other | | 0.09654 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 327838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327838 -384.95223 -384.95223 122.34042 -212.46352 141.47429 438.0105 -384.95223 0 327900 -384.95343 -384.95343 4.6858584 1.6008399 3.1117142 9.3450213 -384.95343 0 328000 -384.95344 -384.95344 0.58653445 0.34060592 0.44673048 0.97226696 -384.95344 0 328100 -384.95344 -384.95344 3.189852 0.53797831 2.5135316 6.5180462 -384.95344 0 328200 -384.95344 -384.95344 -0.035868033 -0.047659738 -0.0021430527 -0.057801309 -384.95344 0 328300 -384.95344 -384.95344 0.00064886135 0.00056681209 0.00047008294 0.00090968901 -384.95344 0 328400 -384.95344 -384.95344 -8.3725103e-06 -1.2369565e-05 -2.6249588e-05 1.3501622e-05 -384.95344 0 328437 -384.95344 -384.95344 -3.6015384e-06 5.6096259e-06 -5.1016562e-06 -1.1312585e-05 -384.95344 0 Loop time of 0.759657 on 1 procs for 599 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 = -384.952234945 -384.953438261 -384.953438261 Force two-norm initial, final = 0.409654 1.09246e-08 Force max component initial, final = 0.337792 8.72298e-09 Final line search alpha, max atom move = 1 8.72298e-09 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63428 | 0.63428 | 0.63428 | 0.0 | 83.50 Neigh | 0.03515 | 0.03515 | 0.03515 | 0.0 | 4.63 Comm | 0.020342 | 0.020342 | 0.020342 | 0.0 | 2.68 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.08 Other | | 0.06917 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 63 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 : 328437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328437 -384.91656 -384.91656 135.06887 -167.97298 131.54752 441.63208 -384.91656 0 328500 -384.91772 -384.91772 -6.3531762 -15.970207 -14.819226 11.729904 -384.91772 0 328600 -384.91773 -384.91773 0.51444861 -0.66168063 1.0334645 1.171562 -384.91773 0 328700 -384.91773 -384.91773 1.5810082 2.4909876 0.52014572 1.7318913 -384.91773 0 328800 -384.91773 -384.91773 0.0054938914 0.01262241 -0.0010069201 0.0048661845 -384.91773 0 328900 -384.91773 -384.91773 0.0069273994 -0.0016955645 0.0070990814 0.015378681 -384.91773 0 329000 -384.91773 -384.91773 0.0027564416 0.0051423027 0.0024933199 0.00063370209 -384.91773 0 329100 -384.91773 -384.91773 0.00044582956 0.00040279291 0.00027179895 0.00066289681 -384.91773 0 329200 -384.91773 -384.91773 3.4508972e-05 -7.4463261e-05 0.00014465641 3.3333765e-05 -384.91773 0 329300 -384.91773 -384.91773 3.6975441e-06 -4.0077424e-06 1.248846e-05 2.6119146e-06 -384.91773 0 329400 -384.91773 -384.91773 1.7341839e-07 1.9561379e-07 1.1696106e-07 2.0768033e-07 -384.91773 0 329457 -384.91773 -384.91773 -1.288722e-08 -1.6454497e-08 -1.5851785e-08 -6.355379e-09 -384.91773 0 Loop time of 1.50789 on 1 procs for 1020 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 = -384.916560492 -384.917732769 -384.917732769 Force two-norm initial, final = 0.397425 1.8411e-11 Force max component initial, final = 0.340628 1.26957e-11 Final line search alpha, max atom move = 1 1.26957e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3202 | 1.3202 | 1.3202 | 0.0 | 87.56 Neigh | 0.018518 | 0.018518 | 0.018518 | 0.0 | 1.23 Comm | 0.046596 | 0.046596 | 0.046596 | 0.0 | 3.09 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.07 Other | | 0.1212 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 329457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329457 -384.88349 -384.88349 154.02978 -93.750355 120.01213 435.82756 -384.88349 0 329500 -384.88449 -384.88449 9.6016734 16.865384 6.9393267 5.0003096 -384.88449 0 329600 -384.88452 -384.88452 0.17741319 0.23552088 0.28175232 0.014966365 -384.88452 0 329700 -384.88452 -384.88452 -2.1689438 -1.954292 -3.2963122 -1.2562271 -384.88452 0 329800 -384.88452 -384.88452 0.053505263 0.091790809 0.03477554 0.03394944 -384.88452 0 329900 -384.88452 -384.88452 0.0030786835 -0.0040927352 0.0067416404 0.0065871452 -384.88452 0 329960 -384.88452 -384.88452 0.0017233907 0.00028457518 0.0019826539 0.0029029431 -384.88452 0 Loop time of 0.670972 on 1 procs for 503 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 = -384.883489778 -384.884524955 -384.884524955 Force two-norm initial, final = 0.374032 2.78202e-06 Force max component initial, final = 0.336196 2.23912e-06 Final line search alpha, max atom move = 1 2.23912e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55223 | 0.55223 | 0.55223 | 0.0 | 82.30 Neigh | 0.032885 | 0.032885 | 0.032885 | 0.0 | 4.90 Comm | 0.020644 | 0.020644 | 0.020644 | 0.0 | 3.08 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.09 Other | | 0.06447 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 329960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329960 -384.85537 -384.85537 159.39225 -19.852106 101.71323 396.31563 -384.85537 0 330000 -384.85613 -384.85613 5.2242165 7.6512061 1.0865517 6.9348918 -384.85613 0 330100 -384.85616 -384.85616 -3.5221451 -3.753072 -2.7545174 -4.0588459 -384.85616 0 330200 -384.85616 -384.85616 -0.36222508 0.16445087 -0.73649438 -0.51463173 -384.85616 0 330300 -384.85616 -384.85616 -0.023718149 -0.04241556 0.017975666 -0.046714554 -384.85616 0 330400 -384.85616 -384.85616 -0.001951728 -0.0039655158 -0.0010615376 -0.0008281306 -384.85616 0 330500 -384.85616 -384.85616 -9.0304607e-05 -9.7823893e-05 -8.8713309e-05 -8.437662e-05 -384.85616 0 330577 -384.85616 -384.85616 6.7410455e-07 -9.9069503e-06 1.1284514e-05 6.4475031e-07 -384.85616 0 Loop time of 0.841121 on 1 procs for 617 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 = -384.855371082 -384.856164557 -384.856164557 Force two-norm initial, final = 0.330684 1.35202e-08 Force max component initial, final = 0.305762 8.70748e-09 Final line search alpha, max atom move = 1 8.70748e-09 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70068 | 0.70068 | 0.70068 | 0.0 | 83.30 Neigh | 0.027743 | 0.027743 | 0.027743 | 0.0 | 3.30 Comm | 0.025289 | 0.025289 | 0.025289 | 0.0 | 3.01 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.10 Other | | 0.08647 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 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 : 330577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330577 -384.83394 -384.83394 144.46982 28.781704 78.884515 325.74323 -384.83394 0 330600 -384.83439 -384.83439 11.502763 15.928431 6.0560657 12.523793 -384.83439 0 330700 -384.83443 -384.83443 1.5307183 -2.992036 0.62352781 6.9606631 -384.83443 0 330800 -384.83443 -384.83443 0.087858621 -0.095531035 -0.057105211 0.41621211 -384.83443 0 330900 -384.83443 -384.83443 -0.16816601 -0.079521783 -0.27281697 -0.15215927 -384.83443 0 331000 -384.83443 -384.83443 -0.0020816188 -0.00017021439 -0.0044774683 -0.0015971739 -384.83443 0 331100 -384.83443 -384.83443 -9.9128762e-05 -0.00012007654 -0.00010852176 -6.8787994e-05 -384.83443 0 331200 -384.83443 -384.83443 -3.2968691e-07 1.7807352e-07 -7.3546686e-07 -4.3166739e-07 -384.83443 0 331300 -384.83443 -384.83443 -9.9811546e-08 2.6411465e-08 7.6153636e-08 -4.0199974e-07 -384.83443 0 331350 -384.83443 -384.83443 -7.8256645e-09 -1.0192408e-08 -5.7557395e-09 -7.5288462e-09 -384.83443 0 Loop time of 1.0597 on 1 procs for 773 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 = -384.833936884 -384.834434581 -384.834434581 Force two-norm initial, final = 0.269818 1.23369e-11 Force max component initial, final = 0.251357 7.86607e-12 Final line search alpha, max atom move = 1 7.86607e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88893 | 0.88893 | 0.88893 | 0.0 | 83.89 Neigh | 0.035713 | 0.035713 | 0.035713 | 0.0 | 3.37 Comm | 0.031994 | 0.031994 | 0.031994 | 0.0 | 3.02 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.09 Other | | 0.1019 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 331350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331350 -384.82022 -384.82022 110.11373 41.824886 52.539601 235.9767 -384.82022 0 331400 -384.82044 -384.82044 -19.630546 -21.28703 -27.752387 -9.8522196 -384.82044 0 331500 -384.82045 -384.82045 -1.8129831 -3.1119434 -0.64579522 -1.6812107 -384.82045 0 331600 -384.82045 -384.82045 0.48778147 1.2085941 -0.21569721 0.47044753 -384.82045 0 331700 -384.82045 -384.82045 0.04579928 0.059650524 -0.0014821038 0.07922942 -384.82045 0 331800 -384.82045 -384.82045 -0.013738069 -0.016153695 -0.0057099936 -0.019350517 -384.82045 0 331900 -384.82045 -384.82045 -0.0010929746 0.00094162585 -0.001631237 -0.0025893125 -384.82045 0 332000 -384.82045 -384.82045 -1.1099084e-05 -1.3094508e-05 -5.6856105e-05 3.665336e-05 -384.82045 0 332100 -384.82045 -384.82045 2.2492907e-08 1.3870699e-07 -1.6267442e-07 9.1446147e-08 -384.82045 0 332144 -384.82045 -384.82045 -1.0442353e-09 7.385805e-10 -3.464348e-11 -3.8366429e-09 -384.82045 0 Loop time of 1.06922 on 1 procs for 794 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.820224211 -384.820448028 -384.820448028 Force two-norm initial, final = 0.195107 8.85727e-12 Force max component initial, final = 0.182116 2.96091e-12 Final line search alpha, max atom move = 1 2.96091e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92236 | 0.92236 | 0.92236 | 0.0 | 86.27 Neigh | 0.02593 | 0.02593 | 0.02593 | 0.0 | 2.43 Comm | 0.028791 | 0.028791 | 0.028791 | 0.0 | 2.69 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.09 Other | | 0.09098 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 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 : 332144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332144 -384.8146 -384.8146 59.26274 29.051333 21.289631 127.44726 -384.8146 0 332200 -384.81464 -384.81464 25.945413 24.072878 19.02413 34.73923 -384.81464 0 332300 -384.81464 -384.81464 0.34245436 0.56359796 1.0502416 -0.58647647 -384.81464 0 332400 -384.81464 -384.81464 0.068264477 0.093170131 0.23200805 -0.12038475 -384.81464 0 332500 -384.81464 -384.81464 0.017921794 0.033905684 0.025448055 -0.0055883575 -384.81464 0 332600 -384.81464 -384.81464 0.0083680987 0.015934501 0.013558016 -0.0043882213 -384.81464 0 332700 -384.81464 -384.81464 0.00018422726 0.00017042878 0.00016924003 0.00021301295 -384.81464 0 332800 -384.81464 -384.81464 6.7791208e-07 3.7325247e-07 6.3679468e-07 1.0236891e-06 -384.81464 0 332900 -384.81464 -384.81464 8.10103e-09 2.6186808e-09 2.0534803e-09 1.9630929e-08 -384.81464 0 332913 -384.81464 -384.81464 -1.5633283e-09 -1.726913e-09 1.3498226e-08 -1.6461297e-08 -384.81464 0 Loop time of 1.00163 on 1 procs for 769 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 = -384.814595618 -384.814644194 -384.814644194 Force two-norm initial, final = 0.104044 1.80011e-11 Force max component initial, final = 0.0983682 1.27052e-11 Final line search alpha, max atom move = 1 1.27052e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86221 | 0.86221 | 0.86221 | 0.0 | 86.08 Neigh | 0.010805 | 0.010805 | 0.010805 | 0.0 | 1.08 Comm | 0.02804 | 0.02804 | 0.02804 | 0.0 | 2.80 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.09 Other | | 0.09948 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 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 : 332913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332913 -384.81702 -384.81702 1.1028445 5.9060438 -10.88215 8.2846394 -384.81702 0 333000 -384.81704 -384.81704 -0.19710069 -0.022317571 -0.39429016 -0.17469433 -384.81704 0 333100 -384.81704 -384.81704 -0.30549201 0.10700425 -0.42577757 -0.59770271 -384.81704 0 333200 -384.81704 -384.81704 -0.045179089 -0.099854391 0.019734042 -0.05541692 -384.81704 0 333300 -384.81704 -384.81704 -0.025842459 -0.0063683558 -0.0017193728 -0.069439649 -384.81704 0 333400 -384.81704 -384.81704 -0.0010413454 -0.00100774 -0.00083410299 -0.0012821931 -384.81704 0 333455 -384.81704 -384.81704 2.784471e-05 2.4039488e-05 2.8331712e-05 3.1162931e-05 -384.81704 0 Loop time of 0.729478 on 1 procs for 542 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.817015396 -384.817036246 -384.817036246 Force two-norm initial, final = 0.0214949 4.62529e-08 Force max component initial, final = 0.00839966 2.40536e-08 Final line search alpha, max atom move = 1 2.40536e-08 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62387 | 0.62387 | 0.62387 | 0.0 | 85.52 Neigh | 0.0059538 | 0.0059538 | 0.0059538 | 0.0 | 0.82 Comm | 0.019724 | 0.019724 | 0.019724 | 0.0 | 2.70 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.09 Other | | 0.07915 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333455 -384.82725 -384.82725 -55.611632 -12.243688 -39.833043 -114.75817 -384.82725 0 333500 -384.8274 -384.8274 5.7160964 6.6968726 3.0789755 7.372441 -384.8274 0 333600 -384.8274 -384.8274 0.1884381 0.2570991 0.14000687 0.16820835 -384.8274 0 333700 -384.8274 -384.8274 -0.14145519 -0.15653824 -0.13318924 -0.1346381 -384.8274 0 333800 -384.8274 -384.8274 -0.21786089 -0.38612224 -0.34288563 0.075425191 -384.8274 0 333900 -384.8274 -384.8274 -0.26204981 -0.3662273 -0.022926173 -0.39699594 -384.8274 0 334000 -384.8274 -384.8274 -0.029591371 -0.018925766 -0.069281743 -0.0005666048 -384.8274 0 334100 -384.8274 -384.8274 -0.005770404 -0.0029103802 -0.013145227 -0.0012556044 -384.8274 0 334200 -384.8274 -384.8274 -3.69413e-05 1.6346493e-05 7.1459001e-07 -0.00012788498 -384.8274 0 334300 -384.8274 -384.8274 -2.9346382e-09 -9.3313224e-09 -1.4480839e-08 1.5008247e-08 -384.8274 0 334339 -384.8274 -384.8274 7.4317326e-09 1.5465219e-08 3.4988741e-09 3.3311049e-09 -384.8274 0 Loop time of 1.11639 on 1 procs for 884 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 = -384.827250834 -384.827400153 -384.827400153 Force two-norm initial, final = 0.104947 1.48513e-11 Force max component initial, final = 0.0885788 1.19366e-11 Final line search alpha, max atom move = 1 1.19366e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96036 | 0.96036 | 0.96036 | 0.0 | 86.02 Neigh | 0.019151 | 0.019151 | 0.019151 | 0.0 | 1.72 Comm | 0.03154 | 0.03154 | 0.03154 | 0.0 | 2.83 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.10 Other | | 0.1041 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 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 : 334339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334339 -384.84474 -384.84474 -100.98157 -8.82851 -63.486982 -230.62921 -384.84474 0 334400 -384.84514 -384.84514 -3.9052639 -7.9176421 -0.69225204 -3.1058976 -384.84514 0 334500 -384.84515 -384.84515 1.1710543 2.9539838 -0.81354526 1.3727244 -384.84515 0 334600 -384.84515 -384.84515 0.37754607 0.047999306 0.63436237 0.45027655 -384.84515 0 334700 -384.84515 -384.84515 0.029066505 -0.18108366 0.068458875 0.1998243 -384.84515 0 334800 -384.84515 -384.84515 -0.11406541 -0.2344718 -0.14746563 0.039741206 -384.84515 0 334900 -384.84515 -384.84515 -0.028464057 0.0029304573 -0.013414058 -0.07490857 -384.84515 0 335000 -384.84515 -384.84515 -0.038277511 -0.048394618 -0.074398205 0.0079602893 -384.84515 0 335100 -384.84515 -384.84515 -0.0053587759 -0.010421653 -0.0088514661 0.0031967911 -384.84515 0 335200 -384.84515 -384.84515 -0.0026771325 -0.0035380708 -0.0037397969 -0.00075352991 -384.84515 0 335300 -384.84515 -384.84515 -0.00055342134 0.001255052 -0.00032544592 -0.0025898701 -384.84515 0 335316 -384.84515 -384.84515 -0.00069124756 -0.0024553706 -0.0014258804 0.0018075084 -384.84515 0 Loop time of 1.92138 on 1 procs for 977 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 = -384.844736581 -384.845148189 -384.845148189 Force two-norm initial, final = 0.198367 2.81022e-06 Force max component initial, final = 0.178007 1.89491e-06 Final line search alpha, max atom move = 1 1.89491e-06 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6835 | 1.6835 | 1.6835 | 0.0 | 87.62 Neigh | 0.03301 | 0.03301 | 0.03301 | 0.0 | 1.72 Comm | 0.030647 | 0.030647 | 0.030647 | 0.0 | 1.60 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.05 Other | | 0.173 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 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 : 335316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335316 -384.86857 -384.86857 -123.14607 28.598711 -80.331337 -317.7056 -384.86857 0 335400 -384.86931 -384.86931 2.1426363 2.0620581 2.6219365 1.7439143 -384.86931 0 335500 -384.86931 -384.86931 0.090337735 0.30639418 -0.17794041 0.14255944 -384.86931 0 335600 -384.86931 -384.86931 0.2229726 -0.033701463 0.34353183 0.35908743 -384.86931 0 335700 -384.86931 -384.86931 0.074716363 0.12486528 0.025080907 0.0742029 -384.86931 0 335800 -384.86931 -384.86931 0.0099226618 0.016903702 0.0064267578 0.0064375255 -384.86931 0 335900 -384.86931 -384.86931 8.9725761e-05 8.2140471e-06 0.00017628859 8.4674645e-05 -384.86931 0 336000 -384.86931 -384.86931 3.2203887e-05 4.1339316e-05 -3.2363092e-05 8.7635436e-05 -384.86931 0 336030 -384.86931 -384.86931 -7.3221554e-07 1.83272e-06 3.2642097e-06 -7.2935763e-06 -384.86931 0 Loop time of 1.05788 on 1 procs for 714 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 = -384.868573917 -384.869311158 -384.869311158 Force two-norm initial, final = 0.269817 1.35548e-08 Force max component initial, final = 0.245189 5.62907e-09 Final line search alpha, max atom move = 1 5.62907e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93597 | 0.93597 | 0.93597 | 0.0 | 88.48 Neigh | 0.019907 | 0.019907 | 0.019907 | 0.0 | 1.88 Comm | 0.02283 | 0.02283 | 0.02283 | 0.0 | 2.16 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.07 Other | | 0.07831 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 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 : 336030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336030 -384.89753 -384.89753 -133.88076 85.172206 -97.007933 -389.80657 -384.89753 0 336100 -384.89855 -384.89855 -5.6895306 -10.823975 1.7351926 -7.9798094 -384.89855 0 336200 -384.89857 -384.89857 1.0668185 -0.1151631 0.9615234 2.3540951 -384.89857 0 336300 -384.89858 -384.89858 1.0158036 1.3372864 1.8160675 -0.10594305 -384.89858 0 336400 -384.89858 -384.89858 -0.46818122 -0.48795179 -3.3221819 2.40559 -384.89858 0 336500 -384.89858 -384.89858 -0.3717272 -0.056756308 -0.75310123 -0.30532406 -384.89858 0 336600 -384.89858 -384.89858 -0.20031238 -0.16976255 -0.45400337 0.022828778 -384.89858 0 336700 -384.89858 -384.89858 -0.099302603 -0.15379595 -0.16717351 0.023061645 -384.89858 0 336800 -384.89858 -384.89858 -0.087329938 0.0066038088 -0.10445262 -0.164141 -384.89858 0 336900 -384.89858 -384.89858 -0.024811145 -0.055715061 -0.011678101 -0.0070402744 -384.89858 0 337000 -384.89858 -384.89858 -0.0084738275 -0.016254034 -0.011475057 0.002307608 -384.89858 0 337100 -384.89858 -384.89858 0.0012908524 0.0010173661 -0.00094388615 0.0037990774 -384.89858 0 337200 -384.89858 -384.89858 3.0450324e-08 -2.2072417e-07 2.1430079e-07 9.7774356e-08 -384.89858 0 337300 -384.89858 -384.89858 1.336872e-08 1.1120704e-08 1.3195497e-08 1.578996e-08 -384.89858 0 337319 -384.89858 -384.89858 -2.9983652e-09 -3.1469239e-09 -5.018229e-09 -8.2994275e-10 -384.89858 0 Loop time of 2.0306 on 1 procs for 1289 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 = -384.897530951 -384.898576136 -384.898576136 Force two-norm initial, final = 0.334373 5.46339e-12 Force max component initial, final = 0.300789 3.87174e-12 Final line search alpha, max atom move = 1 3.87174e-12 Iterations, force evaluations = 1289 2578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7381 | 1.7381 | 1.7381 | 0.0 | 85.59 Neigh | 0.050112 | 0.050112 | 0.050112 | 0.0 | 2.47 Comm | 0.059345 | 0.059345 | 0.059345 | 0.0 | 2.92 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0014725 | 0.0014725 | 0.0014725 | 0.0 | 0.07 Other | | 0.1813 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337319 -384.92985 -384.92985 -133.34366 139.28951 -112.43937 -426.88111 -384.92985 0 337400 -384.93106 -384.93106 18.954355 18.039745 20.667684 18.155637 -384.93106 0 337500 -384.93107 -384.93107 0.47629981 2.0725268 -0.32459617 -0.3190312 -384.93107 0 337600 -384.93107 -384.93107 -0.29103153 0.016138714 -0.085261592 -0.80397172 -384.93107 0 337700 -384.93107 -384.93107 -0.000892834 0.053623897 -0.025494767 -0.030807632 -384.93107 0 337800 -384.93107 -384.93107 2.6402491e-05 -6.5452214e-06 -2.4585932e-06 8.8211288e-05 -384.93107 0 337900 -384.93107 -384.93107 -0.00019606311 -0.00026148505 -0.00021817277 -0.00010853152 -384.93107 0 338000 -384.93107 -384.93107 8.5112314e-07 -2.5902171e-08 -2.8956879e-07 2.8688404e-06 -384.93107 0 338068 -384.93107 -384.93107 -9.2451927e-08 -1.3369705e-07 1.3676028e-08 -1.5733476e-07 -384.93107 0 Loop time of 0.944045 on 1 procs for 749 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 = -384.929853557 -384.931067387 -384.931067387 Force two-norm initial, final = 0.374644 1.60154e-10 Force max component initial, final = 0.329342 1.21402e-10 Final line search alpha, max atom move = 1 1.21402e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82027 | 0.82027 | 0.82027 | 0.0 | 86.89 Neigh | 0.027128 | 0.027128 | 0.027128 | 0.0 | 2.87 Comm | 0.030904 | 0.030904 | 0.030904 | 0.0 | 3.27 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.07 Other | | 0.06491 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338068 -384.96291 -384.96291 -123.36677 178.49786 -123.16203 -425.43615 -384.96291 0 338100 -384.964 -384.964 -31.037634 -54.448037 27.899676 -66.564542 -384.964 0 338200 -384.96414 -384.96414 -1.363177 -6.0243211 -0.0034720668 1.9382621 -384.96414 0 338300 -384.96415 -384.96415 -0.33860604 0.38013559 0.096837626 -1.4927913 -384.96415 0 338400 -384.96415 -384.96415 -0.41104699 -0.54016392 -0.33911779 -0.35385926 -384.96415 0 338500 -384.96415 -384.96415 -0.0027116086 -0.028615524 -0.01247229 0.032952988 -384.96415 0 338582 -384.96415 -384.96415 -8.8056367e-05 -0.0014452649 -0.00076455337 0.0019456491 -384.96415 0 Loop time of 0.549808 on 1 procs for 514 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 = -384.962910458 -384.964147639 -384.964147639 Force two-norm initial, final = 0.384706 1.97352e-06 Force max component initial, final = 0.328175 1.50107e-06 Final line search alpha, max atom move = 1 1.50107e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44785 | 0.44785 | 0.44785 | 0.0 | 81.46 Neigh | 0.039212 | 0.039212 | 0.039212 | 0.0 | 7.13 Comm | 0.017203 | 0.017203 | 0.017203 | 0.0 | 3.13 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.09 Other | | 0.04495 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338582 -384.9931 -384.9931 -102.04287 198.3806 -126.58013 -377.92908 -384.9931 0 338600 -384.99396 -384.99396 -12.546936 -22.080012 22.583751 -38.144547 -384.99396 0 338700 -384.99406 -384.99406 2.4696646 8.2969813 18.921439 -19.809427 -384.99406 0 338800 -384.99407 -384.99407 0.010915362 -0.031920469 -0.39486271 0.45952927 -384.99407 0 338900 -384.99407 -384.99407 -0.023890305 -0.17792552 -0.28446676 0.39072136 -384.99407 0 339000 -384.99407 -384.99407 -0.011838443 0.035124141 0.0062150737 -0.076854543 -384.99407 0 339046 -384.99407 -384.99407 -0.0040917008 -0.032098342 -0.022339062 0.042162302 -384.99407 0 Loop time of 0.627215 on 1 procs for 464 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.993103097 -384.994070154 -384.994070154 Force two-norm initial, final = 0.357197 4.99253e-05 Force max component initial, final = 0.29148 3.25233e-05 Final line search alpha, max atom move = 1 3.25233e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50526 | 0.50526 | 0.50526 | 0.0 | 80.56 Neigh | 0.063256 | 0.063256 | 0.063256 | 0.0 | 10.09 Comm | 0.017383 | 0.017383 | 0.017383 | 0.0 | 2.77 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.07 Other | | 0.04077 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 Neighbor list builds = 131 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339046 -385.01576 -385.01576 -56.187649 205.89725 -116.49757 -257.96263 -385.01576 0 339100 -385.01623 -385.01623 -2.8863153 -1.7897596 -11.285244 4.4160572 -385.01623 0 339200 -385.01625 -385.01625 1.946063 2.1694036 1.7300042 1.9387811 -385.01625 0 339300 -385.01625 -385.01625 0.7409337 0.3653915 1.5342789 0.3231307 -385.01625 0 339400 -385.01625 -385.01625 -0.08988761 0.0061298307 -0.06893781 -0.20685485 -385.01625 0 339500 -385.01625 -385.01625 -0.0063473497 0.024552264 0.0099958154 -0.053590128 -385.01625 0 339600 -385.01625 -385.01625 -0.00015905006 -0.00019274977 -0.00023410563 -5.029477e-05 -385.01625 0 339604 -385.01625 -385.01625 5.2283964e-06 -3.4049676e-05 1.5954758e-05 3.3780106e-05 -385.01625 0 Loop time of 0.644453 on 1 procs for 558 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 = -385.015757368 -385.016248207 -385.016248207 Force two-norm initial, final = 0.278472 8.24944e-08 Force max component initial, final = 0.19893 2.62482e-08 Final line search alpha, max atom move = 1 2.62482e-08 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55379 | 0.55379 | 0.55379 | 0.0 | 85.93 Neigh | 0.022573 | 0.022573 | 0.022573 | 0.0 | 3.50 Comm | 0.017368 | 0.017368 | 0.017368 | 0.0 | 2.70 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.09 Other | | 0.05001 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339604 -385.02611 -385.02611 1.0398556 194.87023 -97.911177 -93.839484 -385.02611 0 339700 -385.02622 -385.02622 -0.75042463 4.6145344 1.8687908 -8.7345992 -385.02622 0 339800 -385.02622 -385.02622 1.5654458 0.99708447 2.8093199 0.88993316 -385.02622 0 339900 -385.02622 -385.02622 0.006059173 0.044977801 -0.039824018 0.013023736 -385.02622 0 340000 -385.02622 -385.02622 -0.0047909824 -0.030954889 0.0094026866 0.0071792552 -385.02622 0 340100 -385.02622 -385.02622 -0.018240184 -0.028580589 -0.014596416 -0.011543548 -385.02622 0 340200 -385.02622 -385.02622 -0.001298833 -0.0013589361 -0.0014421133 -0.0010954497 -385.02622 0 340300 -385.02622 -385.02622 -0.0019978078 -0.0014333202 -0.0019113113 -0.0026487918 -385.02622 0 340400 -385.02622 -385.02622 -5.3947551e-08 -2.8679713e-07 2.6731875e-08 9.8222606e-08 -385.02622 0 340449 -385.02622 -385.02622 -1.0334217e-09 -3.1950718e-09 -3.2823162e-09 3.377123e-09 -385.02622 0 Loop time of 0.918753 on 1 procs for 845 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.026114605 -385.026222588 -385.026222588 Force two-norm initial, final = 0.185454 1.28112e-11 Force max component initial, final = 0.150264 3.11966e-12 Final line search alpha, max atom move = 1 3.11966e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79722 | 0.79722 | 0.79722 | 0.0 | 86.77 Neigh | 0.0091202 | 0.0091202 | 0.0091202 | 0.0 | 0.99 Comm | 0.023757 | 0.023757 | 0.023757 | 0.0 | 2.59 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.08 Other | | 0.08774 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340449 -385.0208 -385.0208 66.670657 161.8256 -74.01889 112.20526 -385.0208 0 340500 -385.0209 -385.0209 1.9629869 -0.91536373 1.5066667 5.2976578 -385.0209 0 340600 -385.02091 -385.02091 0.87863605 0.64751641 1.7533329 0.23505883 -385.02091 0 340700 -385.02091 -385.02091 0.16467613 0.21193991 0.12791604 0.15417243 -385.02091 0 340800 -385.02091 -385.02091 0.07374228 0.11962827 0.067073095 0.034525475 -385.02091 0 340900 -385.02091 -385.02091 -0.0010551914 -0.0010661577 -0.00030016355 -0.0017992528 -385.02091 0 341000 -385.02091 -385.02091 -0.00015675092 -5.4555144e-05 -0.00033324327 -8.2454329e-05 -385.02091 0 341100 -385.02091 -385.02091 1.2361358e-07 -2.5399519e-06 1.0103662e-07 2.8097561e-06 -385.02091 0 341200 -385.02091 -385.02091 -4.6469004e-09 1.0279524e-08 1.4961518e-07 -1.738354e-07 -385.02091 0 341274 -385.02091 -385.02091 -4.4987001e-09 4.54708e-09 -1.0039933e-09 -1.7039187e-08 -385.02091 0 Loop time of 1.02907 on 1 procs for 825 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 = -385.020800898 -385.020909903 -385.020909903 Force two-norm initial, final = 0.165418 1.48605e-11 Force max component initial, final = 0.124782 1.3139e-11 Final line search alpha, max atom move = 1 1.3139e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92633 | 0.92633 | 0.92633 | 0.0 | 90.02 Neigh | 0.0060461 | 0.0060461 | 0.0060461 | 0.0 | 0.59 Comm | 0.023214 | 0.023214 | 0.023214 | 0.0 | 2.26 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.08 Other | | 0.07251 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 341274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341274 -384.99901 -384.99901 124.42324 106.76247 -51.585242 318.09248 -384.99901 0 341300 -384.99963 -384.99963 -47.572836 -85.98447 -49.36924 -7.3647977 -384.99963 0 341400 -384.99967 -384.99967 -0.174597 -0.87591442 0.6524869 -0.30036347 -384.99967 0 341500 -384.99967 -384.99967 -0.070033406 0.04939432 -0.18889118 -0.07060336 -384.99967 0 341600 -384.99967 -384.99967 -0.10397723 -0.20834027 -0.04153317 -0.06205824 -384.99967 0 341700 -384.99967 -384.99967 -0.0037795709 -0.0041430479 -0.0039614851 -0.0032341796 -384.99967 0 341765 -384.99967 -384.99967 0.0052404124 0.0063673812 0.0035326835 0.0058211726 -384.99967 0 Loop time of 0.962054 on 1 procs for 491 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 = -384.999012263 -384.999672964 -384.999672964 Force two-norm initial, final = 0.275284 7.25292e-06 Force max component initial, final = 0.245297 4.91075e-06 Final line search alpha, max atom move = 1 4.91075e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8327 | 0.8327 | 0.8327 | 0.0 | 86.55 Neigh | 0.025352 | 0.025352 | 0.025352 | 0.0 | 2.64 Comm | 0.014307 | 0.014307 | 0.014307 | 0.0 | 1.49 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.05 Other | | 0.08914 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 341765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341765 -384.96286 -384.96286 172.20326 42.588825 -30.263256 504.28421 -384.96286 0 341800 -384.96434 -384.96434 -6.3825964 -30.164515 -3.1091078 14.125833 -384.96434 0 341900 -384.96441 -384.96441 6.3919072 14.369064 10.22925 -5.4225924 -384.96441 0 342000 -384.96442 -384.96442 2.5600914 0.90673373 5.5288984 1.2446421 -384.96442 0 342100 -384.96442 -384.96442 -0.040989632 0.076328218 -0.0048372889 -0.19445983 -384.96442 0 342200 -384.96442 -384.96442 -0.21451305 0.12307041 -0.44640497 -0.32020459 -384.96442 0 342300 -384.96442 -384.96442 -0.073067577 -0.17002054 -0.023046543 -0.026135643 -384.96442 0 342400 -384.96442 -384.96442 -0.073893328 -0.030461297 -0.1673117 -0.02390699 -384.96442 0 342462 -384.96442 -384.96442 -0.021089947 -0.024067163 -0.026714969 -0.01248771 -384.96442 0 Loop time of 0.810093 on 1 procs for 697 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 = -384.9628593 -384.964416675 -384.964416675 Force two-norm initial, final = 0.413891 4.60896e-05 Force max component initial, final = 0.388929 2.06086e-05 Final line search alpha, max atom move = 1 2.06086e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67596 | 0.67596 | 0.67596 | 0.0 | 83.44 Neigh | 0.045689 | 0.045689 | 0.045689 | 0.0 | 5.64 Comm | 0.023187 | 0.023187 | 0.023187 | 0.0 | 2.86 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.09 Other | | 0.0644 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342462 -384.91627 -384.91627 201.8948 -23.745273 -14.858417 644.28808 -384.91627 0 342500 -384.91872 -384.91872 7.5460452 8.0568325 8.9117109 5.6695922 -384.91872 0 342600 -384.9188 -384.9188 0.26009042 0.44444522 1.3002341 -0.96440801 -384.9188 0 342700 -384.9188 -384.9188 -0.20557221 0.91776701 -1.1230147 -0.41146894 -384.9188 0 342800 -384.9188 -384.9188 -0.30795425 -0.087861622 -0.91302017 0.077019051 -384.9188 0 342900 -384.9188 -384.9188 -0.026061393 -0.14450107 -0.025787183 0.092104072 -384.9188 0 343000 -384.9188 -384.9188 0.0047522648 0.0043672756 0.005152352 0.0047371669 -384.9188 0 343100 -384.9188 -384.9188 0.00090799157 0.0013784894 0.00092835346 0.00041713182 -384.9188 0 343200 -384.9188 -384.9188 -0.00016309356 0.00012047965 -0.00047203574 -0.00013772458 -384.9188 0 343300 -384.9188 -384.9188 -8.9619156e-06 -8.3764893e-06 -9.4625824e-06 -9.046675e-06 -384.9188 0 343400 -384.9188 -384.9188 -3.4696851e-10 -3.4331883e-09 -5.6386837e-09 8.0309665e-09 -384.9188 0 343442 -384.9188 -384.9188 -6.4754249e-10 -1.2878795e-08 -3.9681346e-09 1.4904302e-08 -384.9188 0 Loop time of 1.18259 on 1 procs for 980 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.916267478 -384.918801157 -384.918801157 Force two-norm initial, final = 0.527394 2.19852e-11 Force max component initial, final = 0.496991 1.14947e-11 Final line search alpha, max atom move = 1 1.14947e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0379 | 1.0379 | 1.0379 | 0.0 | 87.76 Neigh | 0.024566 | 0.024566 | 0.024566 | 0.0 | 2.08 Comm | 0.029557 | 0.029557 | 0.029557 | 0.0 | 2.50 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.08 Other | | 0.08944 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 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 : 343442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343442 -384.8638 -384.8638 208.6165 -86.375118 -3.5617194 715.78634 -384.8638 0 343500 -384.86681 -384.86681 -26.511803 -13.806839 -59.704377 -6.0241937 -384.86681 0 343600 -384.86687 -384.86687 0.47707831 0.80093279 0.28677595 0.34352619 -384.86687 0 343700 -384.86687 -384.86687 0.26790146 0.055476549 0.43521004 0.31301779 -384.86687 0 343800 -384.86687 -384.86687 0.021365963 0.017760805 0.064807275 -0.018470191 -384.86687 0 343900 -384.86687 -384.86687 0.1068039 0.16209776 0.11575375 0.042560206 -384.86687 0 344000 -384.86687 -384.86687 -0.001722484 -0.0032791152 -0.0032369778 0.001348641 -384.86687 0 344100 -384.86687 -384.86687 -0.00042168436 -0.00053553091 -0.00045546673 -0.00027405544 -384.86687 0 344200 -384.86687 -384.86687 6.8682575e-06 7.018341e-06 6.813706e-06 6.7727256e-06 -384.86687 0 344297 -384.86687 -384.86687 1.0615645e-09 -2.0377269e-09 2.5469388e-09 2.6754816e-09 -384.86687 0 Loop time of 0.963985 on 1 procs for 855 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 = -384.863804933 -384.866874345 -384.866874345 Force two-norm initial, final = 0.589871 1.00297e-11 Force max component initial, final = 0.552261 2.67216e-12 Final line search alpha, max atom move = 1 2.67216e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82037 | 0.82037 | 0.82037 | 0.0 | 85.10 Neigh | 0.028367 | 0.028367 | 0.028367 | 0.0 | 2.94 Comm | 0.025598 | 0.025598 | 0.025598 | 0.0 | 2.66 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.09 Other | | 0.0886 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 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 : 344297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344297 -384.809 -384.809 200.20177 -141.01966 -2.0126354 743.63761 -384.809 0 344300 -384.80997 -384.80997 615.58111 550.3377 44.820356 1251.5853 -384.80997 0 344400 -384.81225 -384.81225 -8.2783137 -13.912536 3.855777 -14.778182 -384.81225 0 344500 -384.81226 -384.81226 -1.9104547 -2.9583534 -1.2199704 -1.5530404 -384.81226 0 344600 -384.81226 -384.81226 0.18885979 -0.46003264 1.2242771 -0.19766512 -384.81226 0 344700 -384.81226 -384.81226 0.0070885878 0.16650688 -0.14342975 -0.0018113722 -384.81226 0 344800 -384.81226 -384.81226 -0.060123547 -0.058256265 0.020925234 -0.14303961 -384.81226 0 344900 -384.81226 -384.81226 -0.00016995658 0.0011335095 -0.00097851312 -0.00066486606 -384.81226 0 344914 -384.81226 -384.81226 -5.0123134e-05 8.2171236e-05 0.00011012156 -0.0003426622 -384.81226 0 Loop time of 0.742941 on 1 procs for 617 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 = -384.808999627 -384.812259798 -384.812259798 Force two-norm initial, final = 0.61901 3.3484e-07 Force max component initial, final = 0.573876 2.64379e-07 Final line search alpha, max atom move = 1 2.64379e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62512 | 0.62512 | 0.62512 | 0.0 | 84.14 Neigh | 0.039581 | 0.039581 | 0.039581 | 0.0 | 5.33 Comm | 0.020342 | 0.020342 | 0.020342 | 0.0 | 2.74 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.08 Other | | 0.05716 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 77 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344914 -384.75484 -384.75484 193.00214 -167.37382 2.0067239 744.37351 -384.75484 0 345000 -384.75798 -384.75798 -8.4297118 -4.2137699 -0.86724722 -20.208118 -384.75798 0 345100 -384.758 -384.758 -5.8368888 -3.8229084 -3.3948307 -10.292927 -384.758 0 345200 -384.758 -384.758 -2.1774708 -1.228806 -1.164405 -4.1392013 -384.758 0 345300 -384.758 -384.758 -0.27480358 -0.025875142 0.052856783 -0.85139237 -384.758 0 345400 -384.758 -384.758 -0.45404434 -0.19031051 -0.89497373 -0.27684878 -384.758 0 345500 -384.758 -384.758 -0.11338303 -0.15280436 -0.031082762 -0.15626197 -384.758 0 345600 -384.758 -384.758 -0.25497096 -0.00040989684 -0.33624427 -0.4282587 -384.758 0 345700 -384.758 -384.758 0.033910544 0.020963983 0.041838936 0.038928714 -384.758 0 345800 -384.758 -384.758 0.0050765773 0.0035476015 0.010697259 0.0009848712 -384.758 0 345860 -384.758 -384.758 0.010327025 0.014696448 0.0019862671 0.014298359 -384.758 0 Loop time of 1.06372 on 1 procs for 946 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 = -384.754836437 -384.758000221 -384.758000221 Force two-norm initial, final = 0.622729 1.64028e-05 Force max component initial, final = 0.574566 1.13492e-05 Final line search alpha, max atom move = 1 1.13492e-05 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87919 | 0.87919 | 0.87919 | 0.0 | 82.65 Neigh | 0.053351 | 0.053351 | 0.053351 | 0.0 | 5.02 Comm | 0.030237 | 0.030237 | 0.030237 | 0.0 | 2.84 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.08 Other | | 0.09989 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 112 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345860 -384.70406 -384.70406 190.94917 -155.41887 9.7804433 718.48595 -384.70406 0 345900 -384.70673 -384.70673 -6.9764487 -69.674474 -2.6037083 51.348836 -384.70673 0 346000 -384.70684 -384.70684 19.275216 4.438369 5.5898877 47.797391 -384.70684 0 346100 -384.70687 -384.70687 3.6995 1.1717769 1.0968845 8.8298385 -384.70687 0 346200 -384.70688 -384.70688 1.8101797 -0.34144406 -0.5411408 6.3131239 -384.70688 0 346300 -384.70688 -384.70688 0.029738339 -0.032212399 -0.1030696 0.22449702 -384.70688 0 346400 -384.70688 -384.70688 -0.054479391 0.093244585 -0.097063597 -0.15961916 -384.70688 0 346500 -384.70688 -384.70688 -0.038471535 -0.14323547 -0.024930671 0.052751532 -384.70688 0 346600 -384.70688 -384.70688 0.0066065509 0.0086542923 -0.0024542972 0.013619658 -384.70688 0 346700 -384.70688 -384.70688 -0.00082203968 -0.0015480304 -0.00036557806 -0.00055251052 -384.70688 0 346800 -384.70688 -384.70688 -1.7900599e-05 6.9547358e-05 0.00015204264 -0.00027529179 -384.70688 0 346900 -384.70688 -384.70688 3.8936636e-05 5.2149969e-05 3.2315764e-05 3.2344175e-05 -384.70688 0 346994 -384.70688 -384.70688 6.2225031e-08 4.2908803e-08 8.3927555e-08 5.9838735e-08 -384.70688 0 Loop time of 1.45725 on 1 procs for 1134 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 = -384.704062368 -384.706877332 -384.706877332 Force two-norm initial, final = 0.598651 9.76099e-11 Force max component initial, final = 0.554708 6.48083e-11 Final line search alpha, max atom move = 1 6.48083e-11 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1284 | 1.1284 | 1.1284 | 0.0 | 77.43 Neigh | 0.13175 | 0.13175 | 0.13175 | 0.0 | 9.04 Comm | 0.054055 | 0.054055 | 0.054055 | 0.0 | 3.71 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.02 Modify | 0.0011711 | 0.0011711 | 0.0011711 | 0.0 | 0.08 Other | | 0.1416 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 246 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346994 -384.65887 -384.65887 199.04273 -104.8654 20.92363 681.06996 -384.65887 0 347000 -384.66063 -384.66063 29.853022 103.98481 13.554044 -27.979791 -384.66063 0 347100 -384.66128 -384.66128 1.319625 4.7911125 5.2590312 -6.0912687 -384.66128 0 347200 -384.66131 -384.66131 5.0601048 7.9801493 8.1699905 -0.96982552 -384.66131 0 347300 -384.66131 -384.66131 3.9637805 5.2306077 5.3147474 1.3459865 -384.66131 0 347400 -384.66131 -384.66131 1.1426538 0.49690359 2.2144451 0.71661268 -384.66131 0 347500 -384.66131 -384.66131 -0.19972628 -0.19741189 -0.12104884 -0.28071811 -384.66131 0 347600 -384.66131 -384.66131 -0.027921926 -0.046237061 0.0074533456 -0.044982061 -384.66131 0 347680 -384.66131 -384.66131 -0.030681679 -0.087469818 -0.022470637 0.017895416 -384.66131 0 Loop time of 0.792921 on 1 procs for 686 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 = -384.6588721 -384.661309519 -384.661309519 Force two-norm initial, final = 0.560211 8.51393e-05 Force max component initial, final = 0.525934 6.75724e-05 Final line search alpha, max atom move = 1 6.75724e-05 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60242 | 0.60242 | 0.60242 | 0.0 | 75.97 Neigh | 0.10227 | 0.10227 | 0.10227 | 0.0 | 12.90 Comm | 0.026362 | 0.026362 | 0.026362 | 0.0 | 3.32 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.08 Other | | 0.06109 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 208 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347680 -384.62103 -384.62103 195.9361 -48.268623 26.575358 609.50157 -384.62103 0 347700 -384.62271 -384.62271 85.72593 18.259688 68.970583 169.94752 -384.62271 0 347800 -384.62288 -384.62288 -10.721643 -15.423333 -16.427307 -0.31428727 -384.62288 0 347900 -384.62289 -384.62289 -7.4252457 -10.434362 -10.914894 -0.92648142 -384.62289 0 348000 -384.62289 -384.62289 -1.2595157 -1.8847573 -2.0637877 0.1699978 -384.62289 0 348100 -384.62289 -384.62289 -0.57545008 -0.73266223 -0.16173055 -0.83195746 -384.62289 0 348200 -384.62289 -384.62289 0.15009391 0.23401306 0.16051039 0.05575828 -384.62289 0 348300 -384.62289 -384.62289 0.017141047 0.063538932 0.20182852 -0.21394431 -384.62289 0 348400 -384.62289 -384.62289 -0.037211259 -0.049799358 -0.040553174 -0.021281245 -384.62289 0 348500 -384.62289 -384.62289 0.00047095497 -6.8149319e-05 0.0012932287 0.00018778556 -384.62289 0 348600 -384.62289 -384.62289 0.00051052559 0.00019583357 0.00078718461 0.00054855859 -384.62289 0 348700 -384.62289 -384.62289 5.0567842e-07 -3.542476e-06 -4.3237449e-06 9.3832562e-06 -384.62289 0 348800 -384.62289 -384.62289 1.6290335e-07 2.5216247e-07 7.0039387e-08 1.6650818e-07 -384.62289 0 348817 -384.62289 -384.62289 6.6487096e-09 2.6953091e-09 6.8105548e-09 1.0440265e-08 -384.62289 0 Loop time of 1.13409 on 1 procs for 1137 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 = -384.621026513 -384.622891427 -384.622891427 Force two-norm initial, final = 0.496142 1.20096e-11 Force max component initial, final = 0.470783 8.06335e-12 Final line search alpha, max atom move = 1 8.06335e-12 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94542 | 0.94542 | 0.94542 | 0.0 | 83.36 Neigh | 0.062622 | 0.062622 | 0.062622 | 0.0 | 5.52 Comm | 0.03394 | 0.03394 | 0.03394 | 0.0 | 2.99 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.08 Other | | 0.09092 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 138 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348817 -384.5909 -384.5909 169.44543 -22.454567 20.226823 510.56405 -384.5909 0 348900 -384.59217 -384.59217 -28.250624 -25.279304 -24.126328 -35.34624 -384.59217 0 349000 -384.59218 -384.59218 0.31828809 1.346869 0.095592452 -0.48759714 -384.59218 0 349100 -384.59218 -384.59218 0.81959833 0.37249433 1.3288489 0.75745174 -384.59218 0 349169 -384.59218 -384.59218 0.050272691 0.10783866 0.077090165 -0.034110752 -384.59218 0 Loop time of 0.37268 on 1 procs for 352 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 = -384.590900496 -384.592182903 -384.592182903 Force two-norm initial, final = 0.4136 0.00014196 Force max component initial, final = 0.394452 8.33361e-05 Final line search alpha, max atom move = 1 8.33361e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30324 | 0.30324 | 0.30324 | 0.0 | 81.37 Neigh | 0.027304 | 0.027304 | 0.027304 | 0.0 | 7.33 Comm | 0.011662 | 0.011662 | 0.011662 | 0.0 | 3.13 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.08 Other | | 0.03011 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 58 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 : 349169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349169 -384.56839 -384.56839 122.81826 -31.930404 7.5932809 392.79192 -384.56839 0 349200 -384.56907 -384.56907 0.13722342 2.9676365 5.976988 -8.5329542 -384.56907 0 349300 -384.56911 -384.56911 -7.6370936 -10.795552 -11.244366 -0.87136247 -384.56911 0 349400 -384.56912 -384.56912 -3.7560571 -4.7267417 -5.0115302 -1.5298994 -384.56912 0 349500 -384.56912 -384.56912 -0.2662738 -0.92390235 0.19313182 -0.068050859 -384.56912 0 349600 -384.56912 -384.56912 -0.00080244973 -0.0012387668 0.016042004 -0.017210587 -384.56912 0 349700 -384.56912 -384.56912 0.00075004873 -0.0024088728 0.00049197199 0.004167047 -384.56912 0 349800 -384.56912 -384.56912 -0.0039665018 -0.0043692555 -0.0033938341 -0.0041364159 -384.56912 0 349873 -384.56912 -384.56912 0.00024986151 -0.009729192 0.008106195 0.0023725815 -384.56912 0 Loop time of 0.722782 on 1 procs for 704 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 = -384.568387471 -384.569118413 -384.569118413 Force two-norm initial, final = 0.317685 1.00214e-05 Force max component initial, final = 0.303528 7.51968e-06 Final line search alpha, max atom move = 1 7.51968e-06 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58927 | 0.58927 | 0.58927 | 0.0 | 81.53 Neigh | 0.053749 | 0.053749 | 0.053749 | 0.0 | 7.44 Comm | 0.02221 | 0.02221 | 0.02221 | 0.0 | 3.07 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.09 Other | | 0.05674 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 118 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349873 -384.55349 -384.55349 79.637489 -40.357493 1.4745489 277.79541 -384.55349 0 349900 -384.55378 -384.55378 -38.342635 -7.5536337 -41.152396 -66.321875 -384.55378 0 350000 -384.55381 -384.55381 -5.8252415 0.0047554246 -1.8308522 -15.649628 -384.55381 0 350100 -384.55381 -384.55381 -0.92444747 0.43342983 -0.16165008 -3.0451222 -384.55381 0 350200 -384.55381 -384.55381 -0.017765838 -0.001193609 0.035561121 -0.087665027 -384.55381 0 350300 -384.55381 -384.55381 0.00020878412 0.047658037 -0.035442384 -0.011589301 -384.55381 0 350400 -384.55381 -384.55381 -0.00031897675 -0.00029943495 -0.00020572647 -0.00045176885 -384.55381 0 350486 -384.55381 -384.55381 -0.00058478883 -0.00099723189 -0.00042353221 -0.00033360239 -384.55381 0 Loop time of 0.647061 on 1 procs for 613 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 = -384.553485241 -384.553809002 -384.553809002 Force two-norm initial, final = 0.224879 8.78104e-07 Force max component initial, final = 0.214698 7.70828e-07 Final line search alpha, max atom move = 1 7.70828e-07 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5248 | 0.5248 | 0.5248 | 0.0 | 81.10 Neigh | 0.049787 | 0.049787 | 0.049787 | 0.0 | 7.69 Comm | 0.020077 | 0.020077 | 0.020077 | 0.0 | 3.10 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.09 Other | | 0.05171 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 106 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350486 -384.54672 -384.54672 46.736745 -17.152909 0.09736633 157.26578 -384.54672 0 350500 -384.54679 -384.54679 -0.50022873 -5.9884289 18.458539 -13.970797 -384.54679 0 350600 -384.5468 -384.5468 -2.6826008 -0.33527461 -0.10778625 -7.6047414 -384.5468 0 350700 -384.5468 -384.5468 -0.42280548 0.026746472 0.096709398 -1.3918723 -384.5468 0 350800 -384.5468 -384.5468 0.025142737 -0.21790897 -0.16017608 0.45351326 -384.5468 0 350900 -384.5468 -384.5468 0.043102068 0.036365078 0.064479228 0.028461897 -384.5468 0 351000 -384.5468 -384.5468 0.0068284744 0.0035749864 -0.0015999403 0.018510377 -384.5468 0 351100 -384.5468 -384.5468 0.0020023513 0.00089156075 -0.0012265813 0.0063420744 -384.5468 0 351146 -384.5468 -384.5468 0.0021224419 0.0028745445 0.0043670464 -0.00087426521 -384.5468 0 Loop time of 0.620234 on 1 procs for 660 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 = -384.546715548 -384.546804086 -384.546804086 Force two-norm initial, final = 0.12568 5.61577e-06 Force max component initial, final = 0.121555 3.37563e-06 Final line search alpha, max atom move = 1 3.37563e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53705 | 0.53705 | 0.53705 | 0.0 | 86.59 Neigh | 0.013277 | 0.013277 | 0.013277 | 0.0 | 2.14 Comm | 0.017788 | 0.017788 | 0.017788 | 0.0 | 2.87 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.09 Other | | 0.05143 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 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 : 351146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351146 -384.54845 -384.54845 25.452852 34.749946 2.7967602 38.811848 -384.54845 0 351200 -384.54846 -384.54846 0.13721735 -0.42290755 -0.38199054 1.2165501 -384.54846 0 351300 -384.54846 -384.54846 -0.0072070566 -0.27272509 0.20554056 0.045563355 -384.54846 0 351400 -384.54846 -384.54846 -0.2593271 -0.40351622 -0.040085341 -0.33437973 -384.54846 0 351500 -384.54846 -384.54846 -0.13427751 -0.2776244 0.11883745 -0.24404556 -384.54846 0 351600 -384.54846 -384.54846 0.044771836 0.016539716 0.14622899 -0.028453196 -384.54846 0 351700 -384.54846 -384.54846 0.0095355325 0.037582756 -0.0020541263 -0.0069220323 -384.54846 0 351800 -384.54846 -384.54846 0.00093848657 0.0080950629 3.8135916e-05 -0.0053177391 -384.54846 0 351900 -384.54846 -384.54846 0.0028942378 0.0032175519 0.003379856 0.0020853055 -384.54846 0 352000 -384.54846 -384.54846 4.618957e-06 1.9436343e-05 2.3364643e-05 -2.8944115e-05 -384.54846 0 352095 -384.54846 -384.54846 1.6771119e-08 -3.4447343e-08 4.2860734e-09 8.0474626e-08 -384.54846 0 Loop time of 0.971261 on 1 procs for 949 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 = -384.548453462 -384.548462426 -384.548462426 Force two-norm initial, final = 0.0412732 7.06074e-11 Force max component initial, final = 0.0300004 6.22049e-11 Final line search alpha, max atom move = 1 6.22049e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85239 | 0.85239 | 0.85239 | 0.0 | 87.76 Neigh | 0.0042424 | 0.0042424 | 0.0042424 | 0.0 | 0.44 Comm | 0.027201 | 0.027201 | 0.027201 | 0.0 | 2.80 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.10 Other | | 0.08629 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 352095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352095 -384.55843 -384.55843 -4.8213397 70.186543 5.0268427 -89.677405 -384.55843 0 352100 -384.55849 -384.55849 -16.414771 17.203711 -59.08768 -7.3603448 -384.55849 0 352200 -384.55851 -384.55851 2.1798082 3.8216738 2.2286223 0.48912849 -384.55851 0 352300 -384.55851 -384.55851 -0.29754455 0.024601475 -0.5572827 -0.35995244 -384.55851 0 352400 -384.55851 -384.55851 -0.50787579 -0.2458201 -0.21247187 -1.0653354 -384.55851 0 352500 -384.55851 -384.55851 -0.068777014 -0.092897489 -0.17112182 0.057688265 -384.55851 0 352600 -384.55851 -384.55851 0.00081095911 0.012122315 0.0018632141 -0.011552651 -384.55851 0 352645 -384.55851 -384.55851 -0.00035189095 0.00028962453 -0.00086297233 -0.00048232504 -384.55851 0 Loop time of 0.591192 on 1 procs for 550 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 = -384.558434454 -384.558514617 -384.558514617 Force two-norm initial, final = 0.0938805 8.28168e-07 Force max component initial, final = 0.0693197 6.67066e-07 Final line search alpha, max atom move = 1 6.67066e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50234 | 0.50234 | 0.50234 | 0.0 | 84.97 Neigh | 0.020216 | 0.020216 | 0.020216 | 0.0 | 3.42 Comm | 0.016546 | 0.016546 | 0.016546 | 0.0 | 2.80 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.09 Other | | 0.05143 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352645 -384.57595 -384.57595 -61.440857 58.8518 -0.21150735 -242.96286 -384.57595 0 352700 -384.57628 -384.57628 7.7685083 13.541027 14.012006 -4.2475087 -384.57628 0 352800 -384.5763 -384.5763 4.9790738 6.9621493 7.1033215 0.87175075 -384.5763 0 352900 -384.5763 -384.5763 0.43028834 0.96549745 1.0099597 -0.68459208 -384.5763 0 353000 -384.5763 -384.5763 -0.065996587 -0.139895 0.41798051 -0.47607527 -384.5763 0 353100 -384.5763 -384.5763 0.038915134 0.07266124 -0.0010492829 0.045133444 -384.5763 0 353200 -384.5763 -384.5763 -0.0024259885 0.0048785251 -0.0064825272 -0.0056739635 -384.5763 0 353300 -384.5763 -384.5763 -0.00038963436 -0.00015045055 -0.00028155207 -0.00073690045 -384.5763 0 353400 -384.5763 -384.5763 -1.4708056e-07 -1.3039347e-07 -2.257354e-07 -8.5112824e-08 -384.5763 0 353422 -384.5763 -384.5763 -3.8157325e-07 -4.521826e-07 -3.315091e-07 -3.6102807e-07 -384.5763 0 Loop time of 0.838249 on 1 procs for 777 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 = -384.575952335 -384.576299937 -384.576299937 Force two-norm initial, final = 0.203545 5.22222e-10 Force max component initial, final = 0.187804 3.49477e-10 Final line search alpha, max atom move = 1 3.49477e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69187 | 0.69187 | 0.69187 | 0.0 | 82.54 Neigh | 0.0504 | 0.0504 | 0.0504 | 0.0 | 6.01 Comm | 0.025297 | 0.025297 | 0.025297 | 0.0 | 3.02 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.09 Other | | 0.06982 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 102 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353422 -384.60066 -384.60066 -130.12202 23.402609 -14.207168 -399.56151 -384.60066 0 353500 -384.60147 -384.60147 -24.739244 -27.09046 -29.189168 -17.938104 -384.60147 0 353600 -384.60149 -384.60149 -15.038031 -19.721046 -19.958617 -5.4344285 -384.60149 0 353700 -384.6015 -384.6015 -3.6114483 -5.2722139 -5.3421196 -0.22001148 -384.6015 0 353800 -384.60151 -384.60151 1.726849 2.7674284 -1.858353 4.2714715 -384.60151 0 353900 -384.60151 -384.60151 0.01918358 -0.2729662 -0.099822713 0.43033965 -384.60151 0 354000 -384.60151 -384.60151 -0.01846732 0.052213885 -0.11824053 0.010624685 -384.60151 0 354100 -384.60151 -384.60151 -0.00060714885 -0.001031792 -0.00024394307 -0.00054571147 -384.60151 0 354200 -384.60151 -384.60151 2.5592858e-05 9.6417449e-05 7.073298e-05 -9.0371855e-05 -384.60151 0 354300 -384.60151 -384.60151 6.6451423e-08 -1.3794357e-07 2.1612905e-07 1.2116879e-07 -384.60151 0 354372 -384.60151 -384.60151 1.6333216e-07 7.5836524e-08 -4.3209109e-08 4.5736906e-07 -384.60151 0 Loop time of 1.0688 on 1 procs for 950 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 = -384.600661228 -384.601506496 -384.601506496 Force two-norm initial, final = 0.323788 3.65077e-10 Force max component initial, final = 0.308827 3.5353e-10 Final line search alpha, max atom move = 1 3.5353e-10 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84653 | 0.84653 | 0.84653 | 0.0 | 79.20 Neigh | 0.10069 | 0.10069 | 0.10069 | 0.0 | 9.42 Comm | 0.033726 | 0.033726 | 0.033726 | 0.0 | 3.16 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.09 Other | | 0.08669 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 210 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354372 -384.63306 -384.63306 -183.41657 12.570194 -24.613388 -538.20652 -384.63306 0 354400 -384.63442 -384.63442 12.641548 75.290648 3.152237 -40.518241 -384.63442 0 354500 -384.63456 -384.63456 -14.877048 -5.57114 -7.0832658 -31.976738 -384.63456 0 354600 -384.63459 -384.63459 -5.043412 -1.1674706 -1.8834484 -12.079317 -384.63459 0 354700 -384.63459 -384.63459 -1.3923605 0.11716789 -0.0059055352 -4.2883437 -384.63459 0 354800 -384.6346 -384.6346 0.15875551 0.15031697 0.28564735 0.04030222 -384.6346 0 354900 -384.6346 -384.6346 -0.068055834 -0.083874866 -0.11414719 -0.0061454442 -384.6346 0 355000 -384.6346 -384.6346 -0.23383132 -0.39224217 -0.29350188 -0.015749918 -384.6346 0 355100 -384.6346 -384.6346 -0.097893559 -0.030282985 -0.097783507 -0.16561418 -384.6346 0 355200 -384.6346 -384.6346 -0.044752662 -0.013728694 -0.095367952 -0.025161339 -384.6346 0 355300 -384.6346 -384.6346 -0.0038320574 -0.0081634858 -7.532308e-05 -0.0032573633 -384.6346 0 355400 -384.6346 -384.6346 -0.0017491804 -0.00053046889 -0.00042576739 -0.004291305 -384.6346 0 355500 -384.6346 -384.6346 4.6614748e-07 7.2642151e-06 8.8380493e-06 -1.4703822e-05 -384.6346 0 355600 -384.6346 -384.6346 -2.6036605e-07 -2.3146134e-07 -3.6105768e-07 -1.8857914e-07 -384.6346 0 355624 -384.6346 -384.6346 -4.0863718e-08 -7.6546195e-09 -2.3046193e-08 -9.1890343e-08 -384.6346 0 Loop time of 1.46205 on 1 procs for 1252 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 = -384.633058971 -384.634595757 -384.634595757 Force two-norm initial, final = 0.434456 7.4412e-11 Force max component initial, final = 0.415922 7.10167e-11 Final line search alpha, max atom move = 1 7.10167e-11 Iterations, force evaluations = 1252 2504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1564 | 1.1564 | 1.1564 | 0.0 | 79.10 Neigh | 0.13738 | 0.13738 | 0.13738 | 0.0 | 9.40 Comm | 0.047749 | 0.047749 | 0.047749 | 0.0 | 3.27 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.0012505 | 0.0012505 | 0.0012505 | 0.0 | 0.09 Other | | 0.119 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 278 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355624 -384.67376 -384.67376 -211.38025 39.812658 -29.670522 -644.28288 -384.67376 0 355700 -384.67589 -384.67589 -10.943587 8.1312881 2.3020123 -43.264061 -384.67589 0 355800 -384.67593 -384.67593 2.7615149 4.3035525 1.4693528 2.5116395 -384.67593 0 355900 -384.67593 -384.67593 0.6354451 0.87167398 0.16112941 0.8735319 -384.67593 0 356000 -384.67593 -384.67593 0.73067808 1.2149085 0.58065548 0.39647025 -384.67593 0 356100 -384.67593 -384.67593 -0.20955943 -0.23444385 -0.28463652 -0.10959791 -384.67593 0 356180 -384.67593 -384.67593 -0.0065935544 -0.026294651 0.0073982347 -0.00088424629 -384.67593 0 Loop time of 0.576431 on 1 procs for 556 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 = -384.673758624 -384.675930712 -384.675930712 Force two-norm initial, final = 0.520669 2.74508e-05 Force max component initial, final = 0.497774 2.03079e-05 Final line search alpha, max atom move = 1 2.03079e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47424 | 0.47424 | 0.47424 | 0.0 | 82.27 Neigh | 0.036759 | 0.036759 | 0.036759 | 0.0 | 6.38 Comm | 0.017691 | 0.017691 | 0.017691 | 0.0 | 3.07 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.09 Other | | 0.04714 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356180 -384.7221 -384.7221 -216.84743 88.167956 -24.357395 -714.35285 -384.7221 0 356200 -384.72455 -384.72455 -19.422953 15.826676 31.217071 -105.31261 -384.72455 0 356300 -384.72486 -384.72486 0.66004 32.352212 -5.7109634 -24.661129 -384.72486 0 356400 -384.72488 -384.72488 0.54148777 -0.24556437 0.85385034 1.0161773 -384.72488 0 356500 -384.72488 -384.72488 0.075711731 0.060998623 0.14059596 0.025540606 -384.72488 0 356600 -384.72488 -384.72488 0.10446314 0.097845198 0.26360005 -0.048055823 -384.72488 0 356700 -384.72488 -384.72488 0.00015452466 0.00060801993 -0.0023693928 0.0022249469 -384.72488 0 356800 -384.72488 -384.72488 0.00017665024 0.00016579769 0.00013848714 0.00022566589 -384.72488 0 356900 -384.72488 -384.72488 -3.6975692e-08 -4.2514819e-07 -3.6665883e-07 6.8087994e-07 -384.72488 0 356961 -384.72488 -384.72488 -1.4439327e-07 -1.4432815e-07 -1.4403193e-07 -1.4481974e-07 -384.72488 0 Loop time of 0.775373 on 1 procs for 781 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 = -384.722104762 -384.724876328 -384.724876328 Force two-norm initial, final = 0.580959 1.94278e-10 Force max component initial, final = 0.551767 1.11876e-10 Final line search alpha, max atom move = 1 1.11876e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63921 | 0.63921 | 0.63921 | 0.0 | 82.44 Neigh | 0.049151 | 0.049151 | 0.049151 | 0.0 | 6.34 Comm | 0.023471 | 0.023471 | 0.023471 | 0.0 | 3.03 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.09 Other | | 0.06268 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356961 -384.77648 -384.77648 -214.72235 122.21943 -15.002344 -751.38413 -384.77648 0 357000 -384.77946 -384.77946 -11.567796 -61.730703 -25.577995 52.605311 -384.77946 0 357100 -384.77962 -384.77962 -1.2426133 -0.53600698 -2.0443537 -1.1474793 -384.77962 0 357200 -384.77962 -384.77962 -0.10650005 0.034582914 0.10321127 -0.45729432 -384.77962 0 357300 -384.77962 -384.77962 0.12686815 0.26626066 0.018787197 0.09555661 -384.77962 0 357400 -384.77962 -384.77962 -0.00022721029 -0.001640369 -0.00038814021 0.0013468783 -384.77962 0 357426 -384.77962 -384.77962 0.00019752233 0.0009869701 -6.8879548e-05 -0.00032552357 -384.77962 0 Loop time of 0.494705 on 1 procs for 465 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 = -384.776478418 -384.779622472 -384.779622472 Force two-norm initial, final = 0.6155 1.01681e-06 Force max component initial, final = 0.58021 7.61762e-07 Final line search alpha, max atom move = 1 7.61762e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40708 | 0.40708 | 0.40708 | 0.0 | 82.29 Neigh | 0.030109 | 0.030109 | 0.030109 | 0.0 | 6.09 Comm | 0.015451 | 0.015451 | 0.015451 | 0.0 | 3.12 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.09 Other | | 0.04154 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357426 -384.83427 -384.83427 -211.30394 126.26941 -9.2942323 -750.88699 -384.83427 0 357500 -384.83754 -384.83754 -47.328473 -45.976456 -51.25979 -44.749173 -384.83754 0 357600 -384.83762 -384.83762 -0.5149229 1.2046127 -0.41563555 -2.3337458 -384.83762 0 357700 -384.83762 -384.83762 -0.42027809 -0.70179049 -0.96895114 0.40990735 -384.83762 0 357800 -384.83762 -384.83762 -0.078852309 -0.20328573 -0.012586583 -0.020684612 -384.83762 0 357900 -384.83762 -384.83762 -0.24897242 -0.2117964 -0.4724623 -0.062658541 -384.83762 0 358000 -384.83762 -384.83762 -0.084096033 -0.014790739 -0.071333431 -0.16616393 -384.83762 0 358100 -384.83762 -384.83762 -0.029845271 -0.042958401 -0.050263596 0.0036861837 -384.83762 0 358200 -384.83762 -384.83762 -0.00082957516 0.00089215143 -0.0015068361 -0.0018740408 -384.83762 0 358300 -384.83762 -384.83762 -0.0023359142 -0.0010381843 -0.0033751325 -0.0025944258 -384.83762 0 358400 -384.83762 -384.83762 -0.0011943785 -0.0014451939 -0.00070970601 -0.0014282356 -384.83762 0 358428 -384.83762 -384.83762 -7.9438778e-05 -5.7957496e-05 -8.0313824e-05 -0.00010004501 -384.83762 0 Loop time of 1.09478 on 1 procs for 1002 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 = -384.834267024 -384.837616919 -384.837616919 Force two-norm initial, final = 0.616995 1.1878e-07 Force max component initial, final = 0.579675 7.72508e-08 Final line search alpha, max atom move = 1 7.72508e-08 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90783 | 0.90783 | 0.90783 | 0.0 | 82.92 Neigh | 0.057673 | 0.057673 | 0.057673 | 0.0 | 5.27 Comm | 0.033382 | 0.033382 | 0.033382 | 0.0 | 3.05 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 0.09 Other | | 0.09469 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 118 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358428 -384.89256 -384.89256 -220.80497 94.803593 -14.651634 -742.56688 -384.89256 0 358500 -384.89583 -384.89583 51.278247 33.345375 52.034896 68.45447 -384.89583 0 358600 -384.89589 -384.89589 -1.2974632 -2.7412985 -0.62886001 -0.52223101 -384.89589 0 358700 -384.89589 -384.89589 0.4651723 0.45196686 0.38868762 0.5548624 -384.89589 0 358800 -384.89589 -384.89589 -0.52477381 -0.61907964 -0.47133068 -0.48391111 -384.89589 0 358900 -384.89589 -384.89589 -0.16850179 -0.13456407 -0.076279674 -0.29466162 -384.89589 0 358978 -384.89589 -384.89589 0.0033836031 -0.0036265874 -0.0053325246 0.019109921 -384.89589 0 Loop time of 0.567177 on 1 procs for 550 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 = -384.892556075 -384.895885916 -384.895885916 Force two-norm initial, final = 0.607597 1.74664e-05 Force max component initial, final = 0.573106 1.47522e-05 Final line search alpha, max atom move = 1 1.47522e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46902 | 0.46902 | 0.46902 | 0.0 | 82.69 Neigh | 0.030967 | 0.030967 | 0.030967 | 0.0 | 5.46 Comm | 0.019321 | 0.019321 | 0.019321 | 0.0 | 3.41 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.09 Other | | 0.04723 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 61 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 : 358978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358978 -384.94791 -384.94791 -219.92399 51.285639 -15.944519 -695.11309 -384.94791 0 359000 -384.95058 -384.95058 -68.557182 49.052026 -119.77689 -134.94668 -384.95058 0 359100 -384.95089 -384.95089 -5.1362868 -15.814323 -7.0238896 7.4293521 -384.95089 0 359200 -384.95089 -384.95089 3.065883 2.5556037 5.4194766 1.2225687 -384.95089 0 359300 -384.95089 -384.95089 -0.24282486 -1.0960062 0.60715388 -0.23962224 -384.95089 0 359400 -384.95089 -384.95089 -0.028495895 -0.0075810403 -0.026766414 -0.051140231 -384.95089 0 359500 -384.95089 -384.95089 0.0084928712 0.0066063439 0.0042432603 0.014629009 -384.95089 0 359600 -384.95089 -384.95089 -6.0736262e-05 -0.00016676054 -0.00017368816 0.00015823991 -384.95089 0 359700 -384.95089 -384.95089 6.3906847e-08 2.0183526e-07 -1.8871016e-07 1.7859545e-07 -384.95089 0 359775 -384.95089 -384.95089 -1.2525866e-09 2.5550031e-10 -1.5401755e-09 -2.4730846e-09 -384.95089 0 Loop time of 0.817836 on 1 procs for 797 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.947910426 -384.950892 -384.950892 Force two-norm initial, final = 0.56623 3.33701e-12 Force max component initial, final = 0.536344 1.90863e-12 Final line search alpha, max atom move = 1 1.90863e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67329 | 0.67329 | 0.67329 | 0.0 | 82.33 Neigh | 0.049964 | 0.049964 | 0.049964 | 0.0 | 6.11 Comm | 0.025349 | 0.025349 | 0.025349 | 0.0 | 3.10 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.09 Other | | 0.06832 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 Neighbor list builds = 103 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359775 -384.99611 -384.99611 -200.78066 1.5054999 -7.8053588 -596.04212 -384.99611 0 359800 -384.99814 -384.99814 -9.1056958 -5.0321233 15.10064 -37.385604 -384.99814 0 359900 -384.99832 -384.99832 -1.8001437 -6.948986 8.5549369 -7.0063819 -384.99832 0 360000 -384.99832 -384.99832 -0.29699209 -0.30441647 0.18601058 -0.77257038 -384.99832 0 360100 -384.99832 -384.99832 -0.15589771 -0.16422912 -0.11895126 -0.18451275 -384.99832 0 360200 -384.99832 -384.99832 0.0020662608 0.00098959432 0.0034004489 0.0018087391 -384.99832 0 360300 -384.99832 -384.99832 -5.6680666e-06 -6.016893e-06 -8.6380861e-06 -2.3492208e-06 -384.99832 0 360400 -384.99832 -384.99832 -8.3405483e-08 -4.4129197e-07 3.0763841e-07 -1.1656288e-07 -384.99832 0 360474 -384.99832 -384.99832 -2.7040063e-09 -2.5771137e-09 -7.8377e-10 -4.7511352e-09 -384.99832 0 Loop time of 0.702325 on 1 procs for 699 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 = -384.996109066 -384.998323787 -384.998323787 Force two-norm initial, final = 0.484228 1.94005e-11 Force max component initial, final = 0.45979 3.82637e-12 Final line search alpha, max atom move = 1 3.82637e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58979 | 0.58979 | 0.58979 | 0.0 | 83.98 Neigh | 0.030864 | 0.030864 | 0.030864 | 0.0 | 4.39 Comm | 0.021181 | 0.021181 | 0.021181 | 0.0 | 3.02 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.09 Other | | 0.05972 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360474 -385.0324 -385.0324 -157.93877 -51.189683 11.5767 -434.20332 -385.0324 0 360500 -385.03348 -385.03348 -4.9793231 -15.760691 -17.145961 17.968683 -385.03348 0 360600 -385.03358 -385.03358 9.7443252 16.586332 4.1225527 8.5240905 -385.03358 0 360700 -385.03358 -385.03358 0.94816286 0.92185123 3.5914485 -1.6688112 -385.03358 0 360800 -385.03358 -385.03358 0.0048519493 -0.30651054 0.29397757 0.027088815 -385.03358 0 360900 -385.03358 -385.03358 -0.039382615 -0.067958254 -0.02091272 -0.029276872 -385.03358 0 361000 -385.03358 -385.03358 -1.9518247e-06 -6.0504269e-07 2.18422e-06 -7.4346513e-06 -385.03358 0 361100 -385.03358 -385.03358 -7.7681738e-08 3.8587049e-07 9.4137472e-07 -1.5602904e-06 -385.03358 0 361200 -385.03358 -385.03358 2.8575568e-08 4.6127524e-08 -5.5028541e-09 4.5102036e-08 -385.03358 0 361279 -385.03358 -385.03358 -1.662547e-08 -2.4769947e-08 -2.334234e-08 -1.7641239e-09 -385.03358 0 Loop time of 0.804541 on 1 procs for 805 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 = -385.032397737 -385.033583868 -385.033583868 Force two-norm initial, final = 0.355408 2.65163e-11 Force max component initial, final = 0.334875 1.9099e-11 Final line search alpha, max atom move = 1 1.9099e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68599 | 0.68599 | 0.68599 | 0.0 | 85.26 Neigh | 0.023643 | 0.023643 | 0.023643 | 0.0 | 2.94 Comm | 0.023833 | 0.023833 | 0.023833 | 0.0 | 2.96 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.09 Other | | 0.07016 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22458 ave 22458 max 22458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22458 Ave neighs/atom = 193.603 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 : 361279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361279 -385.05281 -385.05281 -94.134743 -101.96995 42.581343 -223.01562 -385.05281 0 361300 -385.05312 -385.05312 -2.3511706 -2.4540858 -6.9813688 2.3819428 -385.05312 0 361400 -385.05315 -385.05315 2.2844397 1.8316803 -0.50525242 5.5268911 -385.05315 0 361500 -385.05315 -385.05315 -1.8009507 3.677811 -2.1206431 -6.96002 -385.05315 0 361600 -385.05315 -385.05315 -0.3069588 -0.23791071 -0.51686319 -0.16610249 -385.05315 0 361700 -385.05315 -385.05315 -0.0050523444 -0.0034179435 0.0073607444 -0.019099834 -385.05315 0 361800 -385.05315 -385.05315 0.00012921583 0.00033148895 -0.0002725071 0.00032866563 -385.05315 0 361900 -385.05315 -385.05315 -8.2648262e-06 -1.0495073e-05 -1.1830626e-05 -2.4687796e-06 -385.05315 0 361976 -385.05315 -385.05315 1.1941997e-06 1.1982118e-06 9.9673264e-07 1.3876547e-06 -385.05315 0 Loop time of 0.668768 on 1 procs for 697 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 = -385.052805241 -385.053153051 -385.053153051 Force two-norm initial, final = 0.201421 1.61435e-09 Force max component initial, final = 0.171971 1.07009e-09 Final line search alpha, max atom move = 1 1.07009e-09 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58231 | 0.58231 | 0.58231 | 0.0 | 87.07 Neigh | 0.0076945 | 0.0076945 | 0.0076945 | 0.0 | 1.15 Comm | 0.019361 | 0.019361 | 0.019361 | 0.0 | 2.89 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.09 Other | | 0.05864 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 361976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361976 -385.05584 -385.05584 -20.630714 -146.42248 77.483357 7.0469777 -385.05584 0 362000 -385.05587 -385.05587 0.16110622 -0.65856716 0.84260153 0.29928428 -385.05587 0 362100 -385.05587 -385.05587 1.3328629 0.49268561 2.3472801 1.158623 -385.05587 0 362200 -385.05587 -385.05587 0.059891918 0.053380837 -0.07044764 0.19674256 -385.05587 0 362300 -385.05587 -385.05587 -0.029232473 -0.067810337 -0.034244484 0.014357403 -385.05587 0 362400 -385.05587 -385.05587 0.056951107 0.027452788 0.072742002 0.070658531 -385.05587 0 362500 -385.05587 -385.05587 0.00030521796 -0.0027705756 0.0018274468 0.0018587827 -385.05587 0 362600 -385.05587 -385.05587 4.4172118e-06 -1.783593e-06 5.0173989e-06 1.0017829e-05 -385.05587 0 362700 -385.05587 -385.05587 -1.4747174e-06 -1.4647438e-06 -1.5240354e-06 -1.4353731e-06 -385.05587 0 362763 -385.05587 -385.05587 4.2015002e-09 1.0727114e-10 3.8788872e-09 8.6183424e-09 -385.05587 0 Loop time of 0.726781 on 1 procs for 787 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 = -385.055838734 -385.055874708 -385.055874708 Force two-norm initial, final = 0.128827 8.59545e-12 Force max component initial, final = 0.112897 6.64477e-12 Final line search alpha, max atom move = 1 6.64477e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64038 | 0.64038 | 0.64038 | 0.0 | 88.11 Neigh | 0.0018802 | 0.0018802 | 0.0018802 | 0.0 | 0.26 Comm | 0.020302 | 0.020302 | 0.020302 | 0.0 | 2.79 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.10 Other | | 0.06337 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 362763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362763 -385.0431 -385.0431 42.245751 -181.98895 108.42143 200.30478 -385.0431 0 362800 -385.04335 -385.04335 7.1495375 4.1220473 10.803037 6.5235286 -385.04335 0 362900 -385.04336 -385.04336 -0.41242566 -0.31750824 -1.0860024 0.16623367 -385.04336 0 363000 -385.04336 -385.04336 0.084359298 0.20943008 0.052407915 -0.0087601033 -385.04336 0 363100 -385.04336 -385.04336 0.0092706325 0.087901166 -0.067972135 0.0078828658 -385.04336 0 363200 -385.04336 -385.04336 -0.00065339428 -0.00081455962 -0.0021538452 0.0010082219 -385.04336 0 363267 -385.04336 -385.04336 0.00016329056 0.00017941246 0.00015605045 0.00015440876 -385.04336 0 Loop time of 0.486259 on 1 procs for 504 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 = -385.043096544 -385.043362532 -385.043362532 Force two-norm initial, final = 0.230506 2.62541e-07 Force max component initial, final = 0.154439 1.3837e-07 Final line search alpha, max atom move = 1 1.3837e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42076 | 0.42076 | 0.42076 | 0.0 | 86.53 Neigh | 0.0086107 | 0.0086107 | 0.0086107 | 0.0 | 1.77 Comm | 0.014006 | 0.014006 | 0.014006 | 0.0 | 2.88 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.09 Other | | 0.04235 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 363267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363267 -385.01845 -385.01845 84.872339 -208.39113 130.24105 332.76709 -385.01845 0 363300 -385.01911 -385.01911 6.7330755 4.8983348 4.1809864 11.119905 -385.01911 0 363400 -385.01915 -385.01915 0.30307968 -0.2721548 1.8162892 -0.63489536 -385.01915 0 363500 -385.01915 -385.01915 0.35017151 0.92759867 0.15027613 -0.027360276 -385.01915 0 363600 -385.01915 -385.01915 -0.051666305 0.14826289 0.01969573 -0.32295754 -385.01915 0 363674 -385.01915 -385.01915 0.0025545128 0.0044529009 0.0024969655 0.00071367204 -385.01915 0 Loop time of 0.515284 on 1 procs for 407 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.018446755 -385.019149703 -385.019149703 Force two-norm initial, final = 0.330804 8.84788e-06 Force max component initial, final = 0.256581 3.43469e-06 Final line search alpha, max atom move = 1 3.43469e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43801 | 0.43801 | 0.43801 | 0.0 | 85.00 Neigh | 0.017343 | 0.017343 | 0.017343 | 0.0 | 3.37 Comm | 0.014687 | 0.014687 | 0.014687 | 0.0 | 2.85 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.09 Other | | 0.04469 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 363674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363674 -384.98835 -384.98835 118.76343 22.785611 -23.20847 356.71315 -384.98835 0 363700 -384.9891 -384.9891 6.6897618 12.911086 12.151617 -4.9934171 -384.9891 0 363800 -384.98914 -384.98914 -0.98369699 -1.6264647 -2.7420073 1.4173811 -384.98914 0 363900 -384.98915 -384.98915 0.55585331 0.34743478 0.42483068 0.89529448 -384.98915 0 364000 -384.98915 -384.98915 -0.52371608 -0.23925159 -0.75656585 -0.57533081 -384.98915 0 364100 -384.98915 -384.98915 0.039697655 0.032730667 0.081795398 0.0045669003 -384.98915 0 364200 -384.98915 -384.98915 -0.0053887546 0.0030916643 -0.031163677 0.011905749 -384.98915 0 364300 -384.98915 -384.98915 0.0035193761 -0.0017628995 -0.0086642574 0.020985285 -384.98915 0 364374 -384.98915 -384.98915 -0.0057925736 0.016443264 -0.018629855 -0.015191129 -384.98915 0 Loop time of 1.20675 on 1 procs for 700 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 = -384.988350269 -384.989148116 -384.989148116 Force two-norm initial, final = 0.293705 2.63539e-05 Force max component initial, final = 0.275069 1.43686e-05 Final line search alpha, max atom move = 1 1.43686e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.018 | 1.018 | 1.018 | 0.0 | 84.36 Neigh | 0.017974 | 0.017974 | 0.017974 | 0.0 | 1.49 Comm | 0.026051 | 0.026051 | 0.026051 | 0.0 | 2.16 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.08 Other | | 0.1437 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 364374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364374 -384.95254 -384.95254 118.62795 -214.84923 113.86653 456.86656 -384.95254 0 364400 -384.95374 -384.95374 -14.466375 53.435654 -34.621211 -62.213568 -384.95374 0 364500 -384.95382 -384.95382 -8.6557258 -13.374268 -12.572257 -0.020652711 -384.95382 0 364600 -384.95382 -384.95382 -1.088226 -1.5661464 -1.5989229 -0.099608672 -384.95382 0 364700 -384.95382 -384.95382 -0.15029602 -0.06365882 0.0075686924 -0.39479794 -384.95382 0 364800 -384.95382 -384.95382 0.1338351 0.081702266 0.0075840141 0.31221902 -384.95382 0 364900 -384.95382 -384.95382 0.12901527 0.085774029 0.14420729 0.1570645 -384.95382 0 365000 -384.95382 -384.95382 -0.01655425 -0.042013548 -0.030201441 0.02255224 -384.95382 0 365100 -384.95382 -384.95382 -0.00015080895 0.0029738021 0.0031340662 -0.0065602952 -384.95382 0 365200 -384.95382 -384.95382 -0.00090278078 -0.001246762 -0.00075525179 -0.00070632857 -384.95382 0 365300 -384.95382 -384.95382 1.0583883e-05 1.2419668e-06 1.4239346e-05 1.6270335e-05 -384.95382 0 365400 -384.95382 -384.95382 -2.5938292e-08 -1.7429531e-07 4.9092398e-08 4.7388037e-08 -384.95382 0 365428 -384.95382 -384.95382 9.7165895e-09 -2.2246146e-08 5.3348732e-11 5.1342565e-08 -384.95382 0 Loop time of 2.14874 on 1 procs for 1054 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.952536983 -384.953819454 -384.953819454 Force two-norm initial, final = 0.418565 4.53711e-11 Force max component initial, final = 0.352336 3.95889e-11 Final line search alpha, max atom move = 1 3.95889e-11 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8152 | 1.8152 | 1.8152 | 0.0 | 84.48 Neigh | 0.063833 | 0.063833 | 0.063833 | 0.0 | 2.97 Comm | 0.081927 | 0.081927 | 0.081927 | 0.0 | 3.81 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.001267 | 0.001267 | 0.001267 | 0.0 | 0.06 Other | | 0.1862 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 365428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365428 -384.91451 -384.91451 130.05534 -201.78253 114.55862 477.38995 -384.91451 0 365500 -384.91588 -384.91588 0.26551432 -4.0397863 5.143668 -0.30733873 -384.91588 0 365600 -384.91589 -384.91589 -1.1842654 -4.1890792 -0.081232947 0.71751593 -384.91589 0 365700 -384.91589 -384.91589 0.3097949 0.27178072 0.084742963 0.57286101 -384.91589 0 365800 -384.91589 -384.91589 0.40139508 0.9730514 0.19522686 0.035906982 -384.91589 0 365900 -384.91589 -384.91589 0.035343911 0.071512632 0.00078280361 0.033736297 -384.91589 0 366000 -384.91589 -384.91589 0.0048058861 0.011924175 -0.0020842689 0.0045777527 -384.91589 0 366100 -384.91589 -384.91589 0.0018012629 0.0034617334 -0.00028354449 0.0022255997 -384.91589 0 366200 -384.91589 -384.91589 5.7654853e-07 4.9409545e-07 4.9726189e-07 7.3828825e-07 -384.91589 0 366300 -384.91589 -384.91589 -1.3312201e-10 -1.1054651e-09 -7.9711291e-10 1.503212e-09 -384.91589 0 366326 -384.91589 -384.91589 1.0589048e-09 1.6325427e-09 1.1323249e-09 4.1184692e-10 -384.91589 0 Loop time of 1.58039 on 1 procs for 898 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.914505618 -384.915894811 -384.915894811 Force two-norm initial, final = 0.430536 2.14289e-12 Force max component initial, final = 0.368209 1.25966e-12 Final line search alpha, max atom move = 1 1.25966e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.348 | 1.348 | 1.348 | 0.0 | 85.30 Neigh | 0.026212 | 0.026212 | 0.026212 | 0.0 | 1.66 Comm | 0.06051 | 0.06051 | 0.06051 | 0.0 | 3.83 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 0.07 Other | | 0.1444 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 366326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366326 -384.87734 -384.87734 144.52398 -150.49763 109.99965 474.06992 -384.87734 0 366400 -384.87862 -384.87862 -5.5838644 -12.48637 -4.7694767 0.50425318 -384.87862 0 366500 -384.87864 -384.87864 -0.17535988 -0.61035123 0.43270547 -0.34843386 -384.87864 0 366600 -384.87864 -384.87864 -0.29116947 -0.40043433 -0.046984156 -0.42608993 -384.87864 0 366700 -384.87864 -384.87864 -0.021575558 0.038768224 -0.10462212 0.0011272203 -384.87864 0 366800 -384.87864 -384.87864 -0.0015723324 0.00023380187 -0.00080653842 -0.0041442607 -384.87864 0 366812 -384.87864 -384.87864 -0.0014617504 -0.0031006538 -0.00047035526 -0.00081424216 -384.87864 0 Loop time of 0.876262 on 1 procs for 486 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 = -384.87733967 -384.878638991 -384.878638991 Force two-norm initial, final = 0.413542 6.6865e-06 Force max component initial, final = 0.365696 2.39264e-06 Final line search alpha, max atom move = 1 2.39264e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75646 | 0.75646 | 0.75646 | 0.0 | 86.33 Neigh | 0.027382 | 0.027382 | 0.027382 | 0.0 | 3.12 Comm | 0.018686 | 0.018686 | 0.018686 | 0.0 | 2.13 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.07 Other | | 0.073 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 366812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366812 -384.84367 -384.84367 157.42212 -79.22149 99.139187 452.34866 -384.84367 0 366900 -384.84479 -384.84479 2.8757216 -0.75640615 7.868586 1.514985 -384.84479 0 367000 -384.84479 -384.84479 -2.0681414 -3.4764325 0.83868321 -3.5666749 -384.84479 0 367100 -384.84479 -384.84479 -0.11194182 -0.061264004 -0.22792613 -0.046635323 -384.84479 0 367200 -384.84479 -384.84479 -0.0034592257 0.11743563 -0.038831789 -0.088981517 -384.84479 0 367300 -384.84479 -384.84479 -0.00049306122 -0.00066099967 -0.00038772898 -0.00043045502 -384.84479 0 367400 -384.84479 -384.84479 -7.1438472e-06 -7.6986827e-05 -4.1879612e-05 9.7434897e-05 -384.84479 0 367500 -384.84479 -384.84479 -1.7334839e-07 2.4671738e-06 -2.6480398e-06 -3.3917914e-07 -384.84479 0 367600 -384.84479 -384.84479 1.4879206e-07 1.8494984e-07 1.7102374e-07 9.0402602e-08 -384.84479 0 367604 -384.84479 -384.84479 -2.2093829e-08 -6.9267023e-08 4.2624653e-08 -3.9639117e-08 -384.84479 0 Loop time of 1.08688 on 1 procs for 792 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 = -384.843674799 -384.844794366 -384.844794366 Force two-norm initial, final = 0.380867 7.02666e-11 Force max component initial, final = 0.348989 5.3455e-11 Final line search alpha, max atom move = 1 5.3455e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87082 | 0.87082 | 0.87082 | 0.0 | 80.12 Neigh | 0.079494 | 0.079494 | 0.079494 | 0.0 | 7.31 Comm | 0.035329 | 0.035329 | 0.035329 | 0.0 | 3.25 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.08 Other | | 0.1002 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 367604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367604 -384.81569 -384.81569 161.62 -11.935683 86.077513 410.71818 -384.81569 0 367700 -384.81652 -384.81652 -2.3401475 -4.8391605 -2.6384267 0.45714476 -384.81652 0 367800 -384.81652 -384.81652 -1.6904554 -2.622985 -0.5882105 -1.8601707 -384.81652 0 367900 -384.81652 -384.81652 -0.64122427 -0.69083614 -0.31609225 -0.91674443 -384.81652 0 368000 -384.81652 -384.81652 -0.047121027 -0.041146823 -0.0740353 -0.026180959 -384.81652 0 368100 -384.81652 -384.81652 -0.0052711582 -0.0060334363 -0.011824372 0.0020443332 -384.81652 0 368200 -384.81652 -384.81652 -0.0076722184 -0.0048016357 0.013828033 -0.032043052 -384.81652 0 368300 -384.81652 -384.81652 -0.0061931858 -0.0022125956 -0.0084098044 -0.0079571573 -384.81652 0 368400 -384.81652 -384.81652 1.5563701e-05 1.7972834e-05 9.7762492e-07 2.7740645e-05 -384.81652 0 Loop time of 1.18275 on 1 procs for 796 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 = -384.815688556 -384.81652301 -384.81652301 Force two-norm initial, final = 0.338851 8.97254e-08 Force max component initial, final = 0.316925 2.61994e-08 Final line search alpha, max atom move = 1 2.61994e-08 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0217 | 1.0217 | 1.0217 | 0.0 | 86.38 Neigh | 0.013336 | 0.013336 | 0.013336 | 0.0 | 1.13 Comm | 0.029343 | 0.029343 | 0.029343 | 0.0 | 2.48 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.07 Other | | 0.1174 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 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 : 368400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368400 -384.79485 -384.79485 144.20468 25.860906 69.329285 337.42384 -384.79485 0 368500 -384.79535 -384.79535 -8.241053 -5.9693276 -11.126734 -7.627097 -384.79535 0 368600 -384.79535 -384.79535 -0.18937999 -0.19563101 -0.029967935 -0.34254101 -384.79535 0 368700 -384.79535 -384.79535 -0.19893981 0.26651073 -0.51048202 -0.35284814 -384.79535 0 368800 -384.79535 -384.79535 0.0048600852 0.0030734689 -0.012852754 0.024359541 -384.79535 0 368900 -384.79535 -384.79535 0.0013285895 -0.0014372613 -3.038409e-05 0.0054534139 -384.79535 0 369000 -384.79535 -384.79535 0.0057440949 0.0010162918 0.010100039 0.0061159544 -384.79535 0 369100 -384.79535 -384.79535 6.4095924e-05 -5.6515148e-05 0.00022907031 1.9732615e-05 -384.79535 0 369200 -384.79535 -384.79535 -4.6797317e-08 3.243961e-08 -2.2155775e-07 4.8726186e-08 -384.79535 0 369288 -384.79535 -384.79535 -3.8721132e-08 -5.6508265e-08 -1.4158134e-09 -5.8239319e-08 -384.79535 0 Loop time of 1.83196 on 1 procs for 888 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 = -384.794851947 -384.795351292 -384.795351292 Force two-norm initial, final = 0.277037 6.27537e-11 Force max component initial, final = 0.26041 4.49455e-11 Final line search alpha, max atom move = 1 4.49455e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5942 | 1.5942 | 1.5942 | 0.0 | 87.02 Neigh | 0.071388 | 0.071388 | 0.071388 | 0.0 | 3.90 Comm | 0.026746 | 0.026746 | 0.026746 | 0.0 | 1.46 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.05 Other | | 0.1386 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 369288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369288 -384.78193 -384.78193 101.79943 31.034155 44.440478 229.92365 -384.78193 0 369300 -384.7821 -384.7821 9.3747955 9.917139 15.702736 2.5045117 -384.7821 0 369400 -384.78215 -384.78215 1.4611987 2.5676662 -6.1490161 7.964946 -384.78215 0 369500 -384.78215 -384.78215 -0.066545582 -0.12811697 -0.31777078 0.246251 -384.78215 0 369600 -384.78215 -384.78215 -0.011904833 -0.028591398 -0.021168495 0.014045394 -384.78215 0 369700 -384.78215 -384.78215 -0.013014833 -0.019344953 -0.054828916 0.035129368 -384.78215 0 369800 -384.78215 -384.78215 0.00014062656 0.00029601855 0.00024022812 -0.00011436699 -384.78215 0 369900 -384.78215 -384.78215 -6.9960334e-05 -0.00011311655 -9.1827046e-05 -4.9374038e-06 -384.78215 0 370000 -384.78215 -384.78215 1.0263181e-06 1.0358126e-06 1.1354964e-06 9.0764535e-07 -384.78215 0 370096 -384.78215 -384.78215 -4.6812679e-09 -1.4896118e-08 -3.0592084e-08 3.1444399e-08 -384.78215 0 Loop time of 1.71303 on 1 procs for 808 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 = -384.781929653 -384.782147073 -384.782147073 Force two-norm initial, final = 0.187823 4.13007e-11 Force max component initial, final = 0.177471 2.42707e-11 Final line search alpha, max atom move = 1 2.42707e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3532 | 1.3532 | 1.3532 | 0.0 | 78.99 Neigh | 0.066276 | 0.066276 | 0.066276 | 0.0 | 3.87 Comm | 0.07461 | 0.07461 | 0.07461 | 0.0 | 4.36 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.05 Other | | 0.2179 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370096 -384.77709 -384.77709 54.089999 24.0727 18.200335 119.99696 -384.77709 0 370100 -384.7771 -384.7771 -26.382191 -103.17983 -25.663938 49.697196 -384.7771 0 370200 -384.77713 -384.77713 0.15764324 0.32162178 0.37766049 -0.22635254 -384.77713 0 370300 -384.77713 -384.77713 0.05829171 -0.005818853 0.0020605129 0.17863347 -384.77713 0 370400 -384.77713 -384.77713 0.057707642 0.081063863 -0.035715198 0.12777426 -384.77713 0 370500 -384.77713 -384.77713 -0.0016916689 -0.010702761 -0.0012022271 0.0068299817 -384.77713 0 370600 -384.77713 -384.77713 -7.5223463e-07 0.00017306039 -0.0002952119 0.0001198948 -384.77713 0 370700 -384.77713 -384.77713 2.4694098e-05 1.4940349e-05 3.5520347e-05 2.36216e-05 -384.77713 0 370748 -384.77713 -384.77713 -1.9336221e-07 1.5017023e-07 -2.5228542e-07 -4.7797144e-07 -384.77713 0 Loop time of 1.36366 on 1 procs for 652 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 = -384.777088141 -384.777132631 -384.777132631 Force two-norm initial, final = 0.0970638 4.47854e-10 Force max component initial, final = 0.0926324 3.68969e-10 Final line search alpha, max atom move = 1 3.68969e-10 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2204 | 1.2204 | 1.2204 | 0.0 | 89.50 Neigh | 0.0047631 | 0.0047631 | 0.0047631 | 0.0 | 0.35 Comm | 0.019481 | 0.019481 | 0.019481 | 0.0 | 1.43 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.05 Other | | 0.1181 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370748 -384.78024 -384.78024 1.2149693 13.16675 -8.3799622 -1.1418793 -384.78024 0 370800 -384.78026 -384.78026 -0.63868502 -0.23120495 -0.31264883 -1.3722013 -384.78026 0 370900 -384.78026 -384.78026 0.45365084 -0.6681643 1.9118277 0.11728912 -384.78026 0 371000 -384.78026 -384.78026 0.077093619 0.16243068 0.079446451 -0.010596276 -384.78026 0 371100 -384.78026 -384.78026 0.0071022913 -0.017333246 0.00011866318 0.038521457 -384.78026 0 371200 -384.78026 -384.78026 -0.011155397 -0.013567072 -0.0077826419 -0.012116477 -384.78026 0 371300 -384.78026 -384.78026 0.00047359488 0.0010424112 6.2519742e-05 0.00031585371 -384.78026 0 371400 -384.78026 -384.78026 -1.5490671e-05 -4.8539296e-05 1.4296653e-05 -1.222937e-05 -384.78026 0 371500 -384.78026 -384.78026 -3.2066257e-06 -3.1794601e-06 -3.2307751e-06 -3.209642e-06 -384.78026 0 371508 -384.78026 -384.78026 2.286007e-08 2.6905538e-07 2.7712118e-07 -4.7759635e-07 -384.78026 0 Loop time of 1.66168 on 1 procs for 760 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 = -384.780237718 -384.780262173 -384.780262173 Force two-norm initial, final = 0.0232063 6.21595e-10 Force max component initial, final = 0.0101647 3.68701e-10 Final line search alpha, max atom move = 1 3.68701e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4915 | 1.4915 | 1.4915 | 0.0 | 89.76 Neigh | 0.0025487 | 0.0025487 | 0.0025487 | 0.0 | 0.15 Comm | 0.03968 | 0.03968 | 0.03968 | 0.0 | 2.39 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.05 Other | | 0.127 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371508 -384.79126 -384.79126 -50.584498 -2.3251242 -31.002823 -118.42555 -384.79126 0 371600 -384.79142 -384.79142 1.0883042 0.5055806 1.2270774 1.5322545 -384.79142 0 371700 -384.79143 -384.79143 0.076211703 0.098621035 0.069761687 0.060252386 -384.79143 0 371800 -384.79143 -384.79143 0.15542208 0.21132265 -0.023318542 0.27826213 -384.79143 0 371900 -384.79143 -384.79143 0.024422524 -0.11622098 0.09194647 0.097542082 -384.79143 0 372000 -384.79143 -384.79143 0.0014633076 0.0014972096 0.003841732 -0.00094901875 -384.79143 0 372100 -384.79143 -384.79143 0.00012748739 0.00037004034 -0.00042802748 0.00044044931 -384.79143 0 372200 -384.79143 -384.79143 6.1820847e-06 1.0075466e-05 5.4715221e-06 2.9992657e-06 -384.79143 0 372300 -384.79143 -384.79143 -1.3631757e-07 -7.6371415e-08 -1.9559462e-07 -1.3698669e-07 -384.79143 0 372347 -384.79143 -384.79143 1.7211307e-09 -1.2913566e-08 4.3129539e-08 -2.5052581e-08 -384.79143 0 Loop time of 1.8991 on 1 procs for 839 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 = -384.791262463 -384.791426145 -384.791426145 Force two-norm initial, final = 0.105391 4.21605e-11 Force max component initial, final = 0.0914242 3.32938e-11 Final line search alpha, max atom move = 1 3.32938e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5764 | 1.5764 | 1.5764 | 0.0 | 83.01 Neigh | 0.051056 | 0.051056 | 0.051056 | 0.0 | 2.69 Comm | 0.055874 | 0.055874 | 0.055874 | 0.0 | 2.94 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.05 Other | | 0.2147 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 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 : 372347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372347 -384.80979 -384.80979 -95.59928 -3.611372 -49.335069 -233.8514 -384.80979 0 372400 -384.81022 -384.81022 -3.7072679 -10.806277 12.987705 -13.303232 -384.81022 0 372500 -384.81023 -384.81023 0.3240627 0.16340907 0.21501031 0.59376873 -384.81023 0 372600 -384.81023 -384.81023 0.5283715 0.35884252 1.1372592 0.089012765 -384.81023 0 372700 -384.81023 -384.81023 1.081016 0.58734794 1.8116338 0.84406619 -384.81023 0 372800 -384.81023 -384.81023 0.073871103 0.077942664 0.14996981 -0.0062991654 -384.81023 0 372898 -384.81023 -384.81023 0.062009043 0.018136987 0.030619252 0.13727089 -384.81023 0 Loop time of 1.33506 on 1 procs for 551 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 = -384.809791573 -384.810227619 -384.810227619 Force two-norm initial, final = 0.198521 0.000129885 Force max component initial, final = 0.180521 0.000105967 Final line search alpha, max atom move = 1 0.000105967 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0724 | 1.0724 | 1.0724 | 0.0 | 80.32 Neigh | 0.073233 | 0.073233 | 0.073233 | 0.0 | 5.49 Comm | 0.020216 | 0.020216 | 0.020216 | 0.0 | 1.51 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.012818 | 0.012818 | 0.012818 | 0.0 | 0.96 Other | | 0.1563 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372898 -384.83505 -384.83505 -122.40288 26.413927 -63.772805 -329.84975 -384.83505 0 372900 -384.8351 -384.8351 -41.357653 -89.951897 -67.35519 33.234126 -384.8351 0 373000 -384.83581 -384.83581 0.033205867 1.7414359 0.20813524 -1.8499535 -384.83581 0 373100 -384.83581 -384.83581 -0.35700345 -0.17044749 -0.19739414 -0.70316871 -384.83581 0 373200 -384.83581 -384.83581 -0.076106655 -0.14704711 -0.041888681 -0.039384179 -384.83581 0 373300 -384.83581 -384.83581 -0.052688922 -0.24559136 0.23797139 -0.1504468 -384.83581 0 373400 -384.83581 -384.83581 -0.0022863228 -0.0018878195 -0.00076066803 -0.004210481 -384.83581 0 373487 -384.83581 -384.83581 1.8058036e-05 3.018997e-06 -1.4171329e-05 6.5326439e-05 -384.83581 0 Loop time of 1.35699 on 1 procs for 589 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.835050684 -384.835811223 -384.835811223 Force two-norm initial, final = 0.276844 7.82376e-08 Force max component initial, final = 0.254597 5.04257e-08 Final line search alpha, max atom move = 1 5.04257e-08 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1194 | 1.1194 | 1.1194 | 0.0 | 82.49 Neigh | 0.082979 | 0.082979 | 0.082979 | 0.0 | 6.11 Comm | 0.05319 | 0.05319 | 0.05319 | 0.0 | 3.92 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.05 Other | | 0.1007 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373487 -384.8658 -384.8658 -132.63405 79.104612 -76.371965 -400.6348 -384.8658 0 373500 -384.86674 -384.86674 1.9577053 15.580871 -4.6828154 -5.0249394 -384.86674 0 373600 -384.86689 -384.86689 -1.3571971 1.1022651 -0.41359104 -4.7602654 -384.86689 0 373700 -384.86689 -384.86689 0.91162038 0.95251953 2.562397 -0.78005534 -384.86689 0 373800 -384.86689 -384.86689 0.19061081 -0.047707526 0.17146491 0.44807503 -384.86689 0 373900 -384.86689 -384.86689 0.047858657 0.055564012 0.082383214 0.0056287457 -384.86689 0 374000 -384.86689 -384.86689 0.0021286155 0.0038117636 0.0070059668 -0.004431884 -384.86689 0 374100 -384.86689 -384.86689 0.0021677272 -0.0029556949 0.0097696175 -0.00031074089 -384.86689 0 374163 -384.86689 -384.86689 -0.00036251473 -0.00071102354 -0.00010653564 -0.000269985 -384.86689 0 Loop time of 0.909529 on 1 procs for 676 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.865803321 -384.866892844 -384.866892844 Force two-norm initial, final = 0.339117 6.32386e-07 Force max component initial, final = 0.309191 5.48583e-07 Final line search alpha, max atom move = 1 5.48583e-07 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.781 | 0.781 | 0.781 | 0.0 | 85.87 Neigh | 0.030535 | 0.030535 | 0.030535 | 0.0 | 3.36 Comm | 0.021772 | 0.021772 | 0.021772 | 0.0 | 2.39 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.07 Other | | 0.0754 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 58 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 : 374163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374163 -384.90038 -384.90038 -131.68777 134.47934 -86.468768 -443.07388 -384.90038 0 374200 -384.90166 -384.90166 -23.383489 -7.5442371 -19.695824 -42.910407 -384.90166 0 374300 -384.90172 -384.90172 2.8516737 14.546713 0.25606253 -6.2477546 -384.90172 0 374400 -384.90172 -384.90172 0.18357441 0.20373769 0.20644164 0.14054391 -384.90172 0 374500 -384.90172 -384.90172 0.17171174 0.13392787 0.033590643 0.34761672 -384.90172 0 374600 -384.90172 -384.90172 0.1801877 0.32190712 0.015419339 0.20323663 -384.90172 0 374700 -384.90172 -384.90172 0.020119612 0.043801399 -0.0028080762 0.019365512 -384.90172 0 374800 -384.90172 -384.90172 0.0055861563 0.0074449165 -0.0012790566 0.010592609 -384.90172 0 374900 -384.90172 -384.90172 -0.001352318 0.0074841073 0.0044893675 -0.016030429 -384.90172 0 375000 -384.90172 -384.90172 -4.5433669e-05 -7.7648373e-05 -1.6049524e-05 -4.2603109e-05 -384.90172 0 375100 -384.90172 -384.90172 -1.2652682e-06 -4.3156155e-06 -4.1420348e-06 4.6618456e-06 -384.90172 0 375200 -384.90172 -384.90172 -5.3416795e-08 -3.2564545e-08 -6.7644983e-08 -6.0040858e-08 -384.90172 0 375207 -384.90172 -384.90172 2.1571374e-09 -2.8597647e-11 -7.7132814e-11 6.5771425e-09 -384.90172 0 Loop time of 1.25331 on 1 procs for 1044 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.90038097 -384.901720381 -384.901720381 Force two-norm initial, final = 0.382586 1.56962e-11 Force max component initial, final = 0.341889 5.07582e-12 Final line search alpha, max atom move = 1 5.07582e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.097 | 1.097 | 1.097 | 0.0 | 87.53 Neigh | 0.029455 | 0.029455 | 0.029455 | 0.0 | 2.35 Comm | 0.031438 | 0.031438 | 0.031438 | 0.0 | 2.51 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.08 Other | | 0.09417 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 61 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 : 375207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375207 -384.93638 -384.93638 -126.75301 170.71881 -96.286833 -454.69101 -384.93638 0 375300 -384.93773 -384.93773 1.2576193 33.318097 -19.21754 -10.327699 -384.93773 0 375400 -384.93775 -384.93775 -1.1578289 -2.9605048 -0.67087515 0.15789317 -384.93775 0 375500 -384.93775 -384.93775 -0.79136158 -1.7344381 -0.71968483 0.080038255 -384.93775 0 375600 -384.93775 -384.93775 -0.0363631 0.18369969 0.070652532 -0.36344152 -384.93775 0 375700 -384.93776 -384.93776 0.2099443 0.1380864 0.12065951 0.37108699 -384.93776 0 375800 -384.93776 -384.93776 0.0010952086 0.0030908598 0.0028496313 -0.0026548653 -384.93776 0 375900 -384.93776 -384.93776 0.00013978982 -9.2442113e-05 -0.00018707168 0.00069888326 -384.93776 0 376000 -384.93776 -384.93776 -4.674071e-07 -6.9418201e-07 -2.9645465e-07 -4.1158463e-07 -384.93776 0 376050 -384.93776 -384.93776 1.1235171e-08 1.0928276e-08 3.7881689e-09 1.8989069e-08 -384.93776 0 Loop time of 1.48593 on 1 procs for 843 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.936379243 -384.937755007 -384.937755007 Force two-norm initial, final = 0.40035 1.83799e-11 Force max component initial, final = 0.350794 1.46526e-11 Final line search alpha, max atom move = 1 1.46526e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2658 | 1.2658 | 1.2658 | 0.0 | 85.19 Neigh | 0.038735 | 0.038735 | 0.038735 | 0.0 | 2.61 Comm | 0.031783 | 0.031783 | 0.031783 | 0.0 | 2.14 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.06 Other | | 0.1485 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 75 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376050 -384.97031 -384.97031 -107.98311 190.44929 -96.751163 -417.64745 -384.97031 0 376100 -384.97145 -384.97145 -20.358879 -36.941219 -11.624824 -12.510594 -384.97145 0 376200 -384.97149 -384.97149 2.001087 2.6141028 -0.71770832 4.1068666 -384.97149 0 376300 -384.9715 -384.9715 -0.1813632 -0.0095461573 -0.18072911 -0.35381433 -384.9715 0 376400 -384.9715 -384.9715 -0.33843163 -0.27136979 -0.32943078 -0.4144943 -384.9715 0 376500 -384.9715 -384.9715 0.044799438 0.05990997 0.040413599 0.034074743 -384.9715 0 376600 -384.9715 -384.9715 -0.0006264595 -0.00073752627 -0.00061934053 -0.0005225117 -384.9715 0 376700 -384.9715 -384.9715 0.00043903665 0.00068768454 0.00054316143 8.6263995e-05 -384.9715 0 376800 -384.9715 -384.9715 4.1554955e-07 1.7028764e-07 5.5331861e-07 5.2304239e-07 -384.9715 0 376815 -384.9715 -384.9715 2.1270499e-07 -2.7832578e-06 5.1826275e-06 -1.7612547e-06 -384.9715 0 Loop time of 0.913075 on 1 procs for 765 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 = -384.970308766 -384.971495886 -384.971495886 Force two-norm initial, final = 0.377837 4.75315e-09 Force max component initial, final = 0.322164 3.99756e-09 Final line search alpha, max atom move = 1 3.99756e-09 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78759 | 0.78759 | 0.78759 | 0.0 | 86.26 Neigh | 0.032306 | 0.032306 | 0.032306 | 0.0 | 3.54 Comm | 0.023769 | 0.023769 | 0.023769 | 0.0 | 2.60 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.08 Other | | 0.0685 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376815 -384.99779 -384.99779 -74.754183 194.81679 -89.651754 -329.42758 -384.99779 0 376900 -384.99852 -384.99852 -11.402067 -14.639005 -9.7419127 -9.8252839 -384.99852 0 377000 -384.99852 -384.99852 -1.5101312 0.18826016 -2.8981318 -1.820522 -384.99852 0 377100 -384.99852 -384.99852 -0.4269453 -0.68806578 0.079284311 -0.67205442 -384.99852 0 377200 -384.99852 -384.99852 -0.0012456722 0.00054498774 0.0011053582 -0.0053873626 -384.99852 0 377300 -384.99852 -384.99852 0.0013311543 0.00088592636 0.0013220745 0.0017854621 -384.99852 0 377321 -384.99852 -384.99852 -8.5569441e-05 -0.00059156175 0.001906008 -0.0015711546 -384.99852 0 Loop time of 0.676065 on 1 procs for 506 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 = -384.99779441 -384.998524502 -384.998524502 Force two-norm initial, final = 0.315006 2.13573e-06 Force max component initial, final = 0.254076 1.47006e-06 Final line search alpha, max atom move = 1 1.47006e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5964 | 0.5964 | 0.5964 | 0.0 | 88.22 Neigh | 0.012492 | 0.012492 | 0.012492 | 0.0 | 1.85 Comm | 0.016189 | 0.016189 | 0.016189 | 0.0 | 2.39 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.08 Other | | 0.05036 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 377321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377321 -385.01406 -385.01406 -24.72353 180.94487 -75.004263 -180.1112 -385.01406 0 377400 -385.01429 -385.01429 7.1359278 0.59794287 1.1070581 19.702783 -385.01429 0 377500 -385.01429 -385.01429 0.32495684 -0.4671046 0.39346307 1.0485121 -385.01429 0 377600 -385.01429 -385.01429 -0.22549136 -0.39471646 -0.12379973 -0.15795791 -385.01429 0 377700 -385.01429 -385.01429 -0.13102069 -0.50805848 0.44499402 -0.3299976 -385.01429 0 377800 -385.01429 -385.01429 -0.016810002 -0.021311217 -0.018067337 -0.011051452 -385.01429 0 377900 -385.01429 -385.01429 -0.019459194 -0.008714228 -0.041525558 -0.0081377962 -385.01429 0 378000 -385.01429 -385.01429 -0.00042475757 -0.00029245233 -0.0011277821 0.00014596172 -385.01429 0 378100 -385.01429 -385.01429 -8.913083e-05 7.4636687e-06 -0.00015212076 -0.0001227354 -385.01429 0 378200 -385.01429 -385.01429 -5.1571822e-06 -4.3766242e-06 -6.5794576e-06 -4.5154648e-06 -385.01429 0 378300 -385.01429 -385.01429 -8.6625745e-09 -2.9349597e-08 2.5359525e-08 -2.1997651e-08 -385.01429 0 378368 -385.01429 -385.01429 -3.2684647e-09 -2.1872478e-09 -1.3435311e-09 -6.2746151e-09 -385.01429 0 Loop time of 2.16375 on 1 procs for 1047 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 = -385.014055317 -385.014293929 -385.014293929 Force two-norm initial, final = 0.210657 5.80058e-12 Force max component initial, final = 0.139544 4.83957e-12 Final line search alpha, max atom move = 1 4.83957e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8075 | 1.8075 | 1.8075 | 0.0 | 83.54 Neigh | 0.0074399 | 0.0074399 | 0.0074399 | 0.0 | 0.34 Comm | 0.045419 | 0.045419 | 0.045419 | 0.0 | 2.10 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.0011215 | 0.0011215 | 0.0011215 | 0.0 | 0.05 Other | | 0.302 | | | 13.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 378368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378368 -385.01534 -385.01534 33.221325 145.0092 -57.476727 12.131498 -385.01534 0 378400 -385.01537 -385.01537 2.8682269 -0.10907468 5.621904 3.0918514 -385.01537 0 378500 -385.01537 -385.01537 -0.91083007 -0.36898333 -1.9156224 -0.44788448 -385.01537 0 378600 -385.01537 -385.01537 -0.48747188 -0.16182184 -1.0152648 -0.28532905 -385.01537 0 378700 -385.01537 -385.01537 -0.68726991 -1.2443708 -0.41387548 -0.4035635 -385.01537 0 378800 -385.01537 -385.01537 -0.32481208 0.055654196 -0.5325571 -0.49753332 -385.01537 0 378900 -385.01537 -385.01537 -0.016725678 -0.019836173 0.0053639963 -0.035704856 -385.01537 0 379000 -385.01537 -385.01537 -0.0098997958 -0.019813139 0.0071138166 -0.017000065 -385.01537 0 379100 -385.01537 -385.01537 0.00043622918 0.0024349503 -0.0016929317 0.00056666894 -385.01537 0 379200 -385.01537 -385.01537 -7.2127297e-07 -6.4267562e-07 -5.3816264e-07 -9.8298065e-07 -385.01537 0 379300 -385.01537 -385.01537 1.1794947e-08 9.8181312e-09 1.0292828e-08 1.5273882e-08 -385.01537 0 379301 -385.01537 -385.01537 -3.7439766e-09 -2.9105587e-08 5.1936733e-09 1.2679984e-08 -385.01537 0 Loop time of 1.07372 on 1 procs for 933 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 = -385.015340133 -385.015373802 -385.015373802 Force two-norm initial, final = 0.121748 2.52084e-11 Force max component initial, final = 0.111827 2.24429e-11 Final line search alpha, max atom move = 1 2.24429e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92876 | 0.92876 | 0.92876 | 0.0 | 86.50 Neigh | 0.0035899 | 0.0035899 | 0.0035899 | 0.0 | 0.33 Comm | 0.040966 | 0.040966 | 0.040966 | 0.0 | 3.82 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.09 Other | | 0.09924 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 379301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379301 -385.00021 -385.00021 86.711577 88.126363 -41.993409 214.00178 -385.00021 0 379400 -385.00054 -385.00054 16.757149 10.233015 29.574531 10.4639 -385.00054 0 379500 -385.00054 -385.00054 -0.81092413 -0.64997732 -2.7100373 0.92724225 -385.00054 0 379600 -385.00054 -385.00054 -0.087656628 -0.16519145 -0.022671126 -0.075107313 -385.00054 0 379700 -385.00054 -385.00054 -0.022670295 -0.03037728 -0.010830698 -0.026802907 -385.00054 0 379800 -385.00054 -385.00054 -0.0020539923 -0.0012580212 -0.0031955758 -0.0017083798 -385.00054 0 379900 -385.00054 -385.00054 -8.560497e-05 -0.00017794102 -0.00011961273 4.0738844e-05 -385.00054 0 380000 -385.00054 -385.00054 -6.7916298e-06 -1.6019975e-05 1.2792734e-07 -4.482842e-06 -385.00054 0 380100 -385.00054 -385.00054 5.1588809e-08 4.1070083e-08 1.0471245e-08 1.032251e-07 -385.00054 0 380107 -385.00054 -385.00054 7.3771901e-09 -5.5926551e-08 2.3987625e-08 5.4070497e-08 -385.00054 0 Loop time of 0.938158 on 1 procs for 806 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 = -385.000209782 -385.000540838 -385.000540838 Force two-norm initial, final = 0.191394 6.3051e-11 Force max component initial, final = 0.165038 4.31331e-11 Final line search alpha, max atom move = 1 4.31331e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79878 | 0.79878 | 0.79878 | 0.0 | 85.14 Neigh | 0.037971 | 0.037971 | 0.037971 | 0.0 | 4.05 Comm | 0.02439 | 0.02439 | 0.02439 | 0.0 | 2.60 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.09 Other | | 0.07603 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 380107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380107 -384.97007 -384.97007 136.96157 25.031004 -25.481167 411.33488 -384.97007 0 380200 -384.97114 -384.97114 1.6053503 -0.10401797 0.21615812 4.7039108 -384.97114 0 380300 -384.97114 -384.97114 -2.1320817 -0.034709164 -2.39324 -3.9682961 -384.97114 0 380400 -384.97114 -384.97114 -1.2674912 -0.42760429 -1.5361144 -1.8387548 -384.97114 0 380500 -384.97114 -384.97114 -0.043818207 -0.0018921659 -0.044618442 -0.084944015 -384.97114 0 380600 -384.97114 -384.97114 -0.036011172 -0.02632555 -0.038082276 -0.043625691 -384.97114 0 380700 -384.97114 -384.97114 -0.00013374584 -8.5150774e-05 -0.00020236266 -0.00011372408 -384.97114 0 380800 -384.97114 -384.97114 -1.6910997e-07 1.9078494e-08 -5.2208038e-07 -4.3280218e-09 -384.97114 0 380900 -384.97114 -384.97114 -7.3573695e-09 1.0678327e-08 -4.2165942e-09 -2.8533841e-08 -384.97114 0 380902 -384.97114 -384.97114 -7.954106e-09 -8.1627621e-09 -8.7399134e-09 -6.9596426e-09 -384.97114 0 Loop time of 1.31756 on 1 procs for 795 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.97006565 -384.971139654 -384.971139654 Force two-norm initial, final = 0.337913 1.43743e-11 Force max component initial, final = 0.317249 6.74204e-12 Final line search alpha, max atom move = 1 6.74204e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1486 | 1.1486 | 1.1486 | 0.0 | 87.17 Neigh | 0.011104 | 0.011104 | 0.011104 | 0.0 | 0.84 Comm | 0.024688 | 0.024688 | 0.024688 | 0.0 | 1.87 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.06 Other | | 0.1322 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 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 : 380902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380902 -384.92849 -384.92849 169.44819 -40.549883 -12.494113 561.38858 -384.92849 0 381000 -384.93047 -384.93047 -0.84617018 28.813893 -28.968123 -2.3842805 -384.93047 0 381100 -384.93047 -384.93047 -0.44351684 -0.9085194 -0.43491219 0.012881069 -384.93047 0 381200 -384.93047 -384.93047 0.052908031 0.12391214 0.07147887 -0.036666918 -384.93047 0 381300 -384.93047 -384.93047 -0.050300521 -0.29155831 -0.065020636 0.20567738 -384.93047 0 381400 -384.93047 -384.93047 -0.00064783009 -0.012116314 0.0070984967 0.0030743269 -384.93047 0 381500 -384.93047 -384.93047 0.031958029 0.04294065 0.022098991 0.030834447 -384.93047 0 381600 -384.93047 -384.93047 0.0030084613 0.0061496052 0.0001478643 0.0027279143 -384.93047 0 381700 -384.93047 -384.93047 2.8342516e-05 -0.00027389129 -0.00016914633 0.00052806516 -384.93047 0 381732 -384.93047 -384.93047 -8.3321834e-05 -8.1732555e-05 -6.8229481e-05 -0.00010000347 -384.93047 0 Loop time of 1.179 on 1 procs for 830 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 = -384.928492561 -384.930473577 -384.930473577 Force two-norm initial, final = 0.460693 1.28701e-07 Force max component initial, final = 0.433039 7.7126e-08 Final line search alpha, max atom move = 1 7.7126e-08 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98873 | 0.98873 | 0.98873 | 0.0 | 83.86 Neigh | 0.031107 | 0.031107 | 0.031107 | 0.0 | 2.64 Comm | 0.02471 | 0.02471 | 0.02471 | 0.0 | 2.10 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.07 Other | | 0.1335 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 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 : 381732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381732 -384.87984 -384.87984 185.07294 -101.90233 -3.5079135 660.62906 -384.87984 0 381800 -384.88241 -384.88241 4.2337194 17.360693 -11.618313 6.9587785 -384.88241 0 381900 -384.88245 -384.88245 1.9104604 2.3101034 1.3372332 2.0840447 -384.88245 0 382000 -384.88245 -384.88245 0.78173392 1.4456576 0.7554034 0.14414078 -384.88245 0 382100 -384.88245 -384.88245 0.16033735 -0.05055103 0.14522828 0.3863348 -384.88245 0 382200 -384.88245 -384.88245 0.089220005 0.25441323 0.11676721 -0.10352043 -384.88245 0 382300 -384.88245 -384.88245 0.06328668 0.058614997 0.020720003 0.11052504 -384.88245 0 382400 -384.88245 -384.88245 0.0056778639 0.0062408683 0.0083437809 0.0024489426 -384.88245 0 382500 -384.88245 -384.88245 1.0388007e-06 0.00017877589 -0.00013825957 -3.7399914e-05 -384.88245 0 382600 -384.88245 -384.88245 -9.9337135e-08 -1.7011693e-07 -6.0184584e-08 -6.7709894e-08 -384.88245 0 382668 -384.88245 -384.88245 9.4977834e-10 3.076011e-10 -2.2297637e-09 4.7714976e-09 -384.88245 0 Loop time of 1.34193 on 1 procs for 936 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 = -384.879839574 -384.882449801 -384.882449801 Force two-norm initial, final = 0.546748 5.24061e-12 Force max component initial, final = 0.509684 3.68048e-12 Final line search alpha, max atom move = 1 3.68048e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1633 | 1.1633 | 1.1633 | 0.0 | 86.69 Neigh | 0.032251 | 0.032251 | 0.032251 | 0.0 | 2.40 Comm | 0.02862 | 0.02862 | 0.02862 | 0.0 | 2.13 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.07 Other | | 0.1167 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 65 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 : 382668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382668 -384.82778 -384.82778 179.99574 -155.1538 -0.44174125 695.58277 -384.82778 0 382700 -384.83056 -384.83056 -1.3922158 17.632615 -22.158695 0.34943238 -384.83056 0 382800 -384.83069 -384.83069 1.6787102 1.9156605 2.261745 0.85872499 -384.83069 0 382900 -384.83069 -384.83069 -1.0863158 -1.348729 -1.5029348 -0.40728376 -384.83069 0 383000 -384.83069 -384.83069 0.45953508 0.16373903 0.23354845 0.98131776 -384.83069 0 383100 -384.83069 -384.83069 -0.17380211 -0.093977727 -0.14666833 -0.28076027 -384.83069 0 383200 -384.83069 -384.83069 -0.1041362 -0.067510179 -0.18707407 -0.057824363 -384.83069 0 383300 -384.83069 -384.83069 -0.13573298 -0.22693997 0.057698995 -0.23795797 -384.83069 0 383400 -384.83069 -384.83069 0.0071279862 -0.025385213 -0.058177978 0.10494715 -384.83069 0 383500 -384.83069 -384.83069 0.00065219267 0.0015206523 0.00066240968 -0.00022648394 -384.83069 0 383600 -384.83069 -384.83069 4.5948329e-05 5.1825156e-05 5.395e-05 3.2069832e-05 -384.83069 0 383700 -384.83069 -384.83069 3.4203401e-07 1.40864e-07 8.2027797e-07 6.4960051e-08 -384.83069 0 383789 -384.83069 -384.83069 -6.4995805e-09 -1.4292923e-08 -1.8118743e-09 -3.3939446e-09 -384.83069 0 Loop time of 2.00249 on 1 procs for 1121 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 = -384.827784295 -384.830692321 -384.830692321 Force two-norm initial, final = 0.582552 2.77045e-11 Force max component initial, final = 0.536753 1.10342e-11 Final line search alpha, max atom move = 1 1.10342e-11 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7396 | 1.7396 | 1.7396 | 0.0 | 86.87 Neigh | 0.031636 | 0.031636 | 0.031636 | 0.0 | 1.58 Comm | 0.060148 | 0.060148 | 0.060148 | 0.0 | 3.00 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0011203 | 0.0011203 | 0.0011203 | 0.0 | 0.06 Other | | 0.1697 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 58 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 : 383789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383789 -384.77545 -384.77545 180.44613 -176.68037 7.1676182 710.85115 -384.77545 0 383800 -384.77793 -384.77793 14.867188 4.3526617 1.3491245 38.899777 -384.77793 0 383900 -384.77833 -384.77833 3.5699916 4.7786571 3.7627469 2.1685708 -384.77833 0 384000 -384.77834 -384.77834 -3.1931333 -4.4649299 -4.0418449 -1.0726251 -384.77834 0 384100 -384.77834 -384.77834 -0.27991405 -0.55017967 -0.04567355 -0.24388892 -384.77834 0 384200 -384.77834 -384.77834 0.059707649 0.5035516 -0.10551512 -0.21891353 -384.77834 0 384300 -384.77834 -384.77834 0.0082800027 -0.0049511493 0.019861852 0.0099293053 -384.77834 0 384400 -384.77834 -384.77834 0.0083463788 -0.01517051 0.026000365 0.014209281 -384.77834 0 384500 -384.77834 -384.77834 -0.012169791 -0.012110816 -0.011159689 -0.01323887 -384.77834 0 384600 -384.77834 -384.77834 0.00012626722 0.00013838525 0.00010684266 0.00013357376 -384.77834 0 384700 -384.77834 -384.77834 1.4083209e-07 2.0822125e-07 8.4622389e-07 -6.3194887e-07 -384.77834 0 384750 -384.77834 -384.77834 2.337651e-08 1.7456638e-08 2.392534e-08 2.8747552e-08 -384.77834 0 Loop time of 1.55286 on 1 procs for 961 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 = -384.775448476 -384.778337304 -384.778337304 Force two-norm initial, final = 0.597813 3.82842e-11 Force max component initial, final = 0.548642 2.21829e-11 Final line search alpha, max atom move = 1 2.21829e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2958 | 1.2958 | 1.2958 | 0.0 | 83.44 Neigh | 0.082168 | 0.082168 | 0.082168 | 0.0 | 5.29 Comm | 0.033793 | 0.033793 | 0.033793 | 0.0 | 2.18 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.07 Other | | 0.1398 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 56 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 : 384750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384750 -384.72571 -384.72571 179.44501 -163.47856 13.464502 688.3491 -384.72571 0 384800 -384.7283 -384.7283 -21.688519 -5.0232496 -35.205239 -24.837069 -384.7283 0 384900 -384.72836 -384.72836 2.8167947 2.991846 6.5395735 -1.0810355 -384.72836 0 385000 -384.72836 -384.72836 -0.24932978 -0.23066032 -0.24012882 -0.27720019 -384.72836 0 385100 -384.72836 -384.72836 -0.11361993 -0.17104323 0.076039437 -0.24585601 -384.72836 0 385200 -384.72836 -384.72836 -0.0020634424 -0.0088293394 -0.0095146716 0.012153684 -384.72836 0 385300 -384.72836 -384.72836 -0.0005258331 0.002142655 -0.0020746775 -0.0016454768 -384.72836 0 385348 -384.72836 -384.72836 -6.3016386e-05 -0.00017446618 0.00028694485 -0.00030152784 -384.72836 0 Loop time of 0.828843 on 1 procs for 598 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 = -384.725713412 -384.72836307 -384.72836307 Force two-norm initial, final = 0.576567 4.22042e-07 Force max component initial, final = 0.53138 2.32726e-07 Final line search alpha, max atom move = 1 2.32726e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69543 | 0.69543 | 0.69543 | 0.0 | 83.90 Neigh | 0.02923 | 0.02923 | 0.02923 | 0.0 | 3.53 Comm | 0.020266 | 0.020266 | 0.020266 | 0.0 | 2.45 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.08 Other | | 0.08312 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385348 -384.68106 -384.68106 191.97289 -107.70703 24.252123 659.37356 -384.68106 0 385400 -384.68329 -384.68329 -2.7854945 23.54597 -35.177175 3.2747216 -384.68329 0 385500 -384.68335 -384.68335 -7.7619686 -4.9568863 -4.9364893 -13.39253 -384.68335 0 385600 -384.68335 -384.68335 -1.4414088 -6.0953044 -1.3242555 3.0953333 -384.68335 0 385700 -384.68335 -384.68335 -0.082385772 0.13898369 0.0030313892 -0.3891724 -384.68335 0 385800 -384.68335 -384.68335 -0.073191102 -0.13207985 -0.020719751 -0.066773706 -384.68335 0 385900 -384.68335 -384.68335 -0.091244724 -0.10931739 -0.052801326 -0.11161546 -384.68335 0 386000 -384.68335 -384.68335 -0.10856211 -0.0020383011 -0.21667131 -0.10697672 -384.68335 0 386100 -384.68335 -384.68335 0.0057621201 -0.005837196 0.025432345 -0.0023087887 -384.68335 0 386200 -384.68335 -384.68335 -0.0019698507 -0.0010483074 -0.0036286926 -0.001232552 -384.68335 0 386300 -384.68335 -384.68335 0.00040080098 0.00066185605 0.00020476521 0.00033578167 -384.68335 0 386400 -384.68335 -384.68335 -8.5659957e-05 -9.7866335e-05 -0.00015843692 -6.766141e-07 -384.68335 0 386500 -384.68335 -384.68335 -6.4137021e-09 7.3438985e-09 -2.7951011e-08 1.3660065e-09 -384.68335 0 386523 -384.68335 -384.68335 4.9613031e-09 1.7342888e-09 1.7160111e-09 1.1433609e-08 -384.68335 0 Loop time of 1.69774 on 1 procs for 1175 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 = -384.681060805 -384.683351822 -384.683351822 Force two-norm initial, final = 0.543564 1.53025e-11 Force max component initial, final = 0.509117 8.82697e-12 Final line search alpha, max atom move = 1 8.82697e-12 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4675 | 1.4675 | 1.4675 | 0.0 | 86.44 Neigh | 0.034664 | 0.034664 | 0.034664 | 0.0 | 2.04 Comm | 0.040797 | 0.040797 | 0.040797 | 0.0 | 2.40 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.02 Modify | 0.0014024 | 0.0014024 | 0.0014024 | 0.0 | 0.08 Other | | 0.1531 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 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 : 386523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386523 -384.64335 -384.64335 190.92989 -48.497532 24.981703 596.30551 -384.64335 0 386600 -384.64515 -384.64515 -40.54385 -19.32878 -41.297368 -61.005401 -384.64515 0 386700 -384.64516 -384.64516 -0.3997689 -0.44648423 1.1881253 -1.9409478 -384.64516 0 386800 -384.64516 -384.64516 1.3359678 0.25115343 2.1479665 1.6087836 -384.64516 0 386900 -384.64516 -384.64516 0.00028544978 -0.049951074 0.074999261 -0.024191838 -384.64516 0 387000 -384.64516 -384.64516 -0.00013963139 0.00029771564 0.0010157746 -0.0017323844 -384.64516 0 387100 -384.64516 -384.64516 -8.8369306e-05 -0.00014250482 -0.00025156017 0.00012895707 -384.64516 0 387200 -384.64516 -384.64516 -1.5581232e-07 -2.8382774e-07 -3.5916959e-07 1.7556037e-07 -384.64516 0 387300 -384.64516 -384.64516 5.9136994e-09 3.7206413e-09 3.8600661e-09 1.0160391e-08 -384.64516 0 387301 -384.64516 -384.64516 -5.7258173e-08 -5.5521301e-08 -4.8049627e-08 -6.8203591e-08 -384.64516 0 Loop time of 1.24809 on 1 procs for 778 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 = -384.643347611 -384.645164494 -384.645164494 Force two-norm initial, final = 0.485733 8.13865e-11 Force max component initial, final = 0.460526 5.26687e-11 Final line search alpha, max atom move = 1 5.26687e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0579 | 1.0579 | 1.0579 | 0.0 | 84.76 Neigh | 0.038465 | 0.038465 | 0.038465 | 0.0 | 3.08 Comm | 0.028198 | 0.028198 | 0.028198 | 0.0 | 2.26 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.07 Other | | 0.1224 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 68 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 : 387301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387301 -384.61332 -384.61332 168.61057 -16.766604 18.999817 503.5985 -384.61332 0 387400 -384.61455 -384.61455 1.9127609 7.3428048 9.6521167 -11.256639 -384.61455 0 387500 -384.61456 -384.61456 -0.39661935 -0.57354679 0.024900481 -0.64121174 -384.61456 0 387600 -384.61456 -384.61456 0.25255957 0.77573248 -0.30584922 0.28779544 -384.61456 0 387700 -384.61456 -384.61456 0.023302268 0.02115397 0.038090241 0.010662594 -384.61456 0 387800 -384.61456 -384.61456 0.0067126333 0.006657098 0.0036634335 0.0098173683 -384.61456 0 387900 -384.61456 -384.61456 0.0011428409 0.0019213837 -0.0002941044 0.0018012435 -384.61456 0 388000 -384.61456 -384.61456 9.3531577e-05 0.00016937113 8.5515727e-05 2.570787e-05 -384.61456 0 388100 -384.61456 -384.61456 -2.8564609e-09 -3.0294035e-08 -2.8284419e-08 5.0009072e-08 -384.61456 0 388174 -384.61456 -384.61456 -1.0885469e-08 -1.5088289e-08 -2.1391084e-08 3.8229656e-09 -384.61456 0 Loop time of 1.92799 on 1 procs for 873 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 = -384.613324319 -384.614555385 -384.614555385 Force two-norm initial, final = 0.407694 2.15498e-11 Force max component initial, final = 0.389017 1.65277e-11 Final line search alpha, max atom move = 1 1.65277e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6248 | 1.6248 | 1.6248 | 0.0 | 84.27 Neigh | 0.096243 | 0.096243 | 0.096243 | 0.0 | 4.99 Comm | 0.070076 | 0.070076 | 0.070076 | 0.0 | 3.63 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.0011451 | 0.0011451 | 0.0011451 | 0.0 | 0.06 Other | | 0.1356 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 86 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 : 388174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388174 -384.59093 -384.59093 121.20452 -28.037388 5.2135389 386.43742 -384.59093 0 388200 -384.59158 -384.59158 3.3428299 10.798745 3.936385 -4.7066402 -384.59158 0 388300 -384.59164 -384.59164 1.1371578 0.38980141 1.2593707 1.7623013 -384.59164 0 388400 -384.59164 -384.59164 1.3401244 2.7174793 1.272663 0.030230941 -384.59164 0 388500 -384.59164 -384.59164 0.044069643 0.068161268 0.033609099 0.030438563 -384.59164 0 388600 -384.59164 -384.59164 -0.009661743 -0.0015933316 -0.019271318 -0.0081205798 -384.59164 0 388700 -384.59164 -384.59164 0.0001429121 -4.5423402e-06 -5.2677937e-05 0.00048595657 -384.59164 0 388800 -384.59164 -384.59164 -4.1996402e-06 -4.2350681e-06 -4.7909972e-06 -3.5728552e-06 -384.59164 0 388900 -384.59164 -384.59164 -1.477098e-07 -9.162347e-08 -2.1472792e-07 -1.3677802e-07 -384.59164 0 389000 -384.59164 -384.59164 -1.47905e-08 -1.8389822e-08 -9.270482e-09 -1.6711198e-08 -384.59164 0 389025 -384.59164 -384.59164 -9.6839581e-10 3.1701231e-10 -3.6313013e-09 4.0910159e-10 -384.59164 0 Loop time of 1.46279 on 1 procs for 851 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.590930719 -384.591638279 -384.591638279 Force two-norm initial, final = 0.312127 3.71482e-12 Force max component initial, final = 0.298572 2.80613e-12 Final line search alpha, max atom move = 1 2.80613e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2124 | 1.2124 | 1.2124 | 0.0 | 82.88 Neigh | 0.077685 | 0.077685 | 0.077685 | 0.0 | 5.31 Comm | 0.027623 | 0.027623 | 0.027623 | 0.0 | 1.89 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.06 Other | | 0.1441 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 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 : 389025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389025 -384.57625 -384.57625 75.700955 -41.298326 -1.5066362 269.90783 -384.57625 0 389100 -384.57656 -384.57656 -4.8331924 -4.360453 -1.7785153 -8.360609 -384.57656 0 389200 -384.57656 -384.57656 -2.177329 -0.42558929 -0.0099755889 -6.0964221 -384.57656 0 389300 -384.57656 -384.57656 -0.65293757 -0.27909634 -0.14767938 -1.532037 -384.57656 0 389400 -384.57656 -384.57656 -0.76032928 -1.2989006 -1.1052895 0.12320221 -384.57656 0 389500 -384.57656 -384.57656 -0.071665185 -0.14699954 -0.034149043 -0.033846975 -384.57656 0 389600 -384.57656 -384.57656 0.039129544 0.096087001 0.054317827 -0.033016197 -384.57656 0 389700 -384.57656 -384.57656 0.00112199 -0.012381575 0.0047457554 0.01100179 -384.57656 0 389800 -384.57656 -384.57656 -0.00071157366 -4.9652957e-05 0.00038860483 -0.0024736729 -384.57656 0 389900 -384.57656 -384.57656 7.1788776e-05 -0.00015833967 1.9562519e-05 0.00035414348 -384.57656 0 390000 -384.57656 -384.57656 2.7282348e-05 2.5238269e-05 4.6483642e-05 1.0125133e-05 -384.57656 0 390100 -384.57656 -384.57656 2.2042731e-08 -5.6018157e-07 -4.1061537e-07 1.0369251e-06 -384.57656 0 390147 -384.57656 -384.57656 -8.2220128e-08 -1.1713741e-07 -4.1665196e-09 -1.2535646e-07 -384.57656 0 Loop time of 2.21413 on 1 procs for 1122 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 = -384.576246034 -384.576564143 -384.576564143 Force two-norm initial, final = 0.21841 1.32834e-10 Force max component initial, final = 0.208571 9.68636e-11 Final line search alpha, max atom move = 1 9.68636e-11 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9436 | 1.9436 | 1.9436 | 0.0 | 87.78 Neigh | 0.037639 | 0.037639 | 0.037639 | 0.0 | 1.70 Comm | 0.052757 | 0.052757 | 0.052757 | 0.0 | 2.38 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.001291 | 0.001291 | 0.001291 | 0.0 | 0.06 Other | | 0.1786 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 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 : 390147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390147 -384.56969 -384.56969 48.186039 -16.570314 0.0068539144 161.12158 -384.56969 0 390200 -384.56977 -384.56977 4.7067259 7.395395 7.487782 -0.76299926 -384.56977 0 390300 -384.56978 -384.56978 3.3354817 4.5533374 4.5437468 0.90936097 -384.56978 0 390400 -384.56978 -384.56978 -0.92879219 -1.0763375 -1.2442645 -0.46577455 -384.56978 0 390500 -384.56978 -384.56978 0.28995188 0.52982662 -0.35837409 0.6984031 -384.56978 0 390600 -384.56978 -384.56978 -0.057106026 -0.059984771 -0.032617576 -0.07871573 -384.56978 0 390700 -384.56978 -384.56978 -0.051902894 -0.014389812 -0.057421571 -0.083897298 -384.56978 0 390800 -384.56978 -384.56978 -0.050490331 -0.049798956 -0.043452525 -0.058219513 -384.56978 0 390900 -384.56978 -384.56978 -0.054221999 -0.044816956 -0.072736948 -0.045112092 -384.56978 0 391000 -384.56978 -384.56978 -0.00059901636 -0.001086014 0.00080004799 -0.0015110831 -384.56978 0 391100 -384.56978 -384.56978 0.00010352597 0.00054373655 -4.6423729e-05 -0.00018673491 -384.56978 0 391195 -384.56978 -384.56978 -0.00013143353 -0.0001682968 -9.0536312e-05 -0.00013546748 -384.56978 0 Loop time of 1.42002 on 1 procs for 1048 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 = -384.569689896 -384.569779685 -384.569779685 Force two-norm initial, final = 0.128358 1.88803e-07 Force max component initial, final = 0.124519 1.30074e-07 Final line search alpha, max atom move = 1 1.30074e-07 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2083 | 1.2083 | 1.2083 | 0.0 | 85.09 Neigh | 0.019192 | 0.019192 | 0.019192 | 0.0 | 1.35 Comm | 0.03436 | 0.03436 | 0.03436 | 0.0 | 2.42 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0011146 | 0.0011146 | 0.0011146 | 0.0 | 0.08 Other | | 0.1568 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 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 : 391195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391195 -384.57154 -384.57154 29.186475 37.922559 5.567053 44.069812 -384.57154 0 391200 -384.57155 -384.57155 -53.896588 -42.000326 -70.302419 -49.387018 -384.57155 0 391300 -384.57155 -384.57155 -0.33422376 -0.32900594 0.51821482 -1.1918802 -384.57155 0 391400 -384.57155 -384.57155 -0.62227539 -0.44219631 -0.68514636 -0.73948349 -384.57155 0 391500 -384.57155 -384.57155 -0.0572997 -0.083476565 -0.051608955 -0.036813581 -384.57155 0 391600 -384.57155 -384.57155 -0.0083429961 -0.061945571 0.014421566 0.022495017 -384.57155 0 391700 -384.57155 -384.57155 -0.00076066595 -0.0061126586 0.0041085081 -0.00027784731 -384.57155 0 391800 -384.57155 -384.57155 0.00094151008 0.0010506962 0.00079277032 0.0009810637 -384.57155 0 391900 -384.57155 -384.57155 3.5614616e-06 8.5082143e-06 -5.7818243e-06 7.9579949e-06 -384.57155 0 392000 -384.57155 -384.57155 5.9858889e-08 1.8717214e-08 2.4973339e-08 1.3588611e-07 -384.57155 0 392032 -384.57155 -384.57155 2.0435297e-09 -5.1005181e-08 -2.8735087e-08 8.5870857e-08 -384.57155 0 Loop time of 1.07598 on 1 procs for 837 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 = -384.571544913 -384.571554475 -384.571554475 Force two-norm initial, final = 0.0460566 1.17053e-10 Force max component initial, final = 0.0340601 6.6367e-11 Final line search alpha, max atom move = 1 6.6367e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94171 | 0.94171 | 0.94171 | 0.0 | 87.52 Neigh | 0.0047259 | 0.0047259 | 0.0047259 | 0.0 | 0.44 Comm | 0.026832 | 0.026832 | 0.026832 | 0.0 | 2.49 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.09 Other | | 0.1016 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392032 -384.58155 -384.58155 -0.46314855 71.421976 8.3782694 -81.189692 -384.58155 0 392100 -384.58163 -384.58163 4.6225712 7.2564424 6.3355819 0.27568934 -384.58163 0 392200 -384.58163 -384.58163 2.6240395 3.8306874 3.259863 0.78156797 -384.58163 0 392300 -384.58163 -384.58163 1.2437508 1.2808773 1.2588349 1.1915403 -384.58163 0 392400 -384.58163 -384.58163 0.10157727 0.13579623 0.13703734 0.031898231 -384.58163 0 392500 -384.58163 -384.58163 0.057028433 0.045855212 0.10704076 0.018189322 -384.58163 0 392600 -384.58163 -384.58163 0.088385396 0.18843326 0.033643904 0.043079023 -384.58163 0 392700 -384.58163 -384.58163 0.057428662 0.12423874 -0.014822069 0.06286931 -384.58163 0 392800 -384.58163 -384.58163 -0.0075248122 -0.0056775973 -0.01021737 -0.0066794691 -384.58163 0 392892 -384.58163 -384.58163 -0.0014356308 -0.00037916112 -0.0028298758 -0.0010978556 -384.58163 0 Loop time of 1.2086 on 1 procs for 860 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 = -384.581551064 -384.581627153 -384.581627153 Force two-norm initial, final = 0.0896086 2.67104e-06 Force max component initial, final = 0.0627503 2.18718e-06 Final line search alpha, max atom move = 1 2.18718e-06 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0658 | 1.0658 | 1.0658 | 0.0 | 88.18 Neigh | 0.0050719 | 0.0050719 | 0.0050719 | 0.0 | 0.42 Comm | 0.027002 | 0.027002 | 0.027002 | 0.0 | 2.23 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.08 Other | | 0.1097 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392892 -384.59909 -384.59909 -59.244049 54.550557 3.3506786 -235.63338 -384.59909 0 392900 -384.59935 -384.59935 8.6721647 -3.8297248 25.096744 4.7494753 -384.59935 0 393000 -384.59943 -384.59943 -8.4659001 -3.3303227 -3.8624583 -18.204919 -384.59943 0 393100 -384.59943 -384.59943 -2.6693259 -0.50027922 -0.66106409 -6.8466343 -384.59943 0 393200 -384.59943 -384.59943 -0.57138465 -0.0019153319 -0.055318814 -1.6569198 -384.59943 0 393300 -384.59943 -384.59943 0.44206291 1.1242069 0.90594681 -0.70396499 -384.59943 0 393400 -384.59943 -384.59943 0.339033 0.058312526 0.24810065 0.71068581 -384.59943 0 393500 -384.59943 -384.59943 0.081235842 0.21755758 0.10581042 -0.079660475 -384.59943 0 393600 -384.59943 -384.59943 0.29311357 0.16705623 0.68427493 0.028009568 -384.59943 0 393700 -384.59943 -384.59943 0.042693315 0.06371615 0.017522007 0.046841788 -384.59943 0 393800 -384.59943 -384.59943 0.012771328 0.019104631 0.011181799 0.0080275538 -384.59943 0 393900 -384.59943 -384.59943 0.02350165 0.026718097 0.041942442 0.0018444105 -384.59943 0 394000 -384.59943 -384.59943 6.1488674e-05 -1.8322794e-05 -1.3020194e-06 0.00020409083 -384.59943 0 394100 -384.59943 -384.59943 5.2675839e-05 5.4110214e-05 5.7648242e-05 4.6269062e-05 -384.59943 0 394200 -384.59943 -384.59943 -1.3092055e-07 -8.2361483e-07 4.1034631e-07 2.0506858e-08 -384.59943 0 394263 -384.59943 -384.59943 -2.4599521e-10 -4.9595975e-09 5.1442853e-09 -9.2267338e-10 -384.59943 0 Loop time of 1.88958 on 1 procs for 1371 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 = -384.599087745 -384.599433352 -384.599433352 Force two-norm initial, final = 0.197527 9.28271e-12 Force max component initial, final = 0.182116 3.97557e-12 Final line search alpha, max atom move = 1 3.97557e-12 Iterations, force evaluations = 1371 2742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5748 | 1.5748 | 1.5748 | 0.0 | 83.34 Neigh | 0.055947 | 0.055947 | 0.055947 | 0.0 | 2.96 Comm | 0.05604 | 0.05604 | 0.05604 | 0.0 | 2.97 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0013747 | 0.0013747 | 0.0013747 | 0.0 | 0.07 Other | | 0.2011 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 77 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394263 -384.62393 -384.62393 -125.56563 19.546055 -7.1140573 -389.12887 -384.62393 0 394300 -384.62473 -384.62473 11.740541 11.616794 13.253407 10.351423 -384.62473 0 394400 -384.62478 -384.62478 -10.279292 -16.81548 -16.299007 2.2766113 -384.62478 0 394500 -384.62479 -384.62479 -3.8386398 -5.7226638 -5.5999217 -0.19333378 -384.62479 0 394600 -384.62479 -384.62479 -1.3534533 -1.923016 -1.8770542 -0.26028965 -384.62479 0 394700 -384.62479 -384.62479 -0.031086642 -1.5093408 0.35290576 1.0631751 -384.62479 0 394800 -384.62479 -384.62479 -0.19876833 -0.17031749 -0.11197087 -0.31401663 -384.62479 0 394900 -384.62479 -384.62479 -0.014005502 -0.067591636 -0.050718046 0.076293175 -384.62479 0 395000 -384.62479 -384.62479 -0.0070256179 -0.0028495529 -0.013186622 -0.0050406786 -384.62479 0 395100 -384.62479 -384.62479 0.00020836172 -0.00025790754 0.0011209597 -0.00023796705 -384.62479 0 395200 -384.62479 -384.62479 -4.0391007e-07 -5.3101528e-07 2.3305922e-05 -2.3986637e-05 -384.62479 0 395300 -384.62479 -384.62479 -1.1948006e-07 -1.7002495e-07 3.179654e-07 -5.0638062e-07 -384.62479 0 395400 -384.62479 -384.62479 -5.1151692e-09 -3.4952403e-08 -2.3514199e-08 4.3121095e-08 -384.62479 0 395477 -384.62479 -384.62479 5.9566641e-10 2.2621464e-10 6.7071993e-10 8.9006465e-10 -384.62479 0 Loop time of 2.09649 on 1 procs for 1214 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.623933205 -384.624789932 -384.624789932 Force two-norm initial, final = 0.315763 1.95082e-12 Force max component initial, final = 0.300725 6.87891e-13 Final line search alpha, max atom move = 1 6.87891e-13 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.759 | 1.759 | 1.759 | 0.0 | 83.90 Neigh | 0.13525 | 0.13525 | 0.13525 | 0.0 | 6.45 Comm | 0.040801 | 0.040801 | 0.040801 | 0.0 | 1.95 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.01 Modify | 0.0012221 | 0.0012221 | 0.0012221 | 0.0 | 0.06 Other | | 0.16 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 166 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395477 -384.65657 -384.65657 -177.47561 11.358806 -20.097798 -523.68784 -384.65657 0 395500 -384.65787 -384.65787 -20.228176 -1.4182227 7.9556459 -67.221952 -384.65787 0 395600 -384.65802 -384.65802 -14.018228 -4.5553347 -6.1991391 -31.30021 -384.65802 0 395700 -384.65805 -384.65805 -3.9187935 -1.3468039 -1.4214305 -8.9881462 -384.65805 0 395800 -384.65805 -384.65805 -1.4461502 0.30165486 0.28195595 -4.9220614 -384.65805 0 395900 -384.65805 -384.65805 -0.1177441 0.049985458 -0.44277625 0.039558499 -384.65805 0 396000 -384.65805 -384.65805 -0.055611307 0.027045881 -0.12541753 -0.068462271 -384.65805 0 396092 -384.65805 -384.65805 0.0084098367 0.037020499 -0.0061345413 -0.0056564476 -384.65805 0 Loop time of 1.66739 on 1 procs for 615 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 = -384.656569034 -384.658051362 -384.658051362 Force two-norm initial, final = 0.423221 2.99039e-05 Force max component initial, final = 0.404643 2.8597e-05 Final line search alpha, max atom move = 1 2.8597e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2453 | 1.2453 | 1.2453 | 0.0 | 74.69 Neigh | 0.23075 | 0.23075 | 0.23075 | 0.0 | 13.84 Comm | 0.054338 | 0.054338 | 0.054338 | 0.0 | 3.26 Output | 0.016274 | 0.016274 | 0.016274 | 0.0 | 0.98 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.04 Other | | 0.12 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 279 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396092 -384.69719 -384.69719 -201.80299 44.262242 -27.077775 -622.59345 -384.69719 0 396100 -384.69867 -384.69867 -7.1415314 47.743605 -132.15321 62.985007 -384.69867 0 396200 -384.69923 -384.69923 0.75539381 -10.884159 -8.883041 22.033381 -384.69923 0 396300 -384.69925 -384.69925 -3.7022868 -9.4224677 -9.6077886 7.9233958 -384.69925 0 396400 -384.69927 -384.69927 -5.0696711 -9.0075895 -9.1676336 2.9662099 -384.69927 0 396500 -384.69927 -384.69927 -0.37229702 0.37967991 -0.47224679 -1.0243242 -384.69927 0 396600 -384.69927 -384.69927 -0.18958909 0.12711543 -0.50503961 -0.1908431 -384.69927 0 396700 -384.69927 -384.69927 -0.22607195 -0.272432 -0.37044052 -0.035343333 -384.69927 0 396800 -384.69927 -384.69927 -0.65056213 -0.8475337 -0.67232316 -0.43182952 -384.69927 0 396900 -384.69927 -384.69927 -0.003375944 -0.002840738 -0.0053379947 -0.0019490992 -384.69927 0 396920 -384.69927 -384.69927 -0.011704302 0.021441022 -0.021236459 -0.035317469 -384.69927 0 Loop time of 1.741 on 1 procs for 828 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 = -384.697188182 -384.699272748 -384.699272748 Force two-norm initial, final = 0.504085 3.84934e-05 Force max component initial, final = 0.480956 2.7286e-05 Final line search alpha, max atom move = 1 2.7286e-05 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2525 | 1.2525 | 1.2525 | 0.0 | 71.94 Neigh | 0.24198 | 0.24198 | 0.24198 | 0.0 | 13.90 Comm | 0.097427 | 0.097427 | 0.097427 | 0.0 | 5.60 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.05 Other | | 0.148 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 310 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396920 -384.74491 -384.74491 -202.32259 98.489962 -21.506223 -683.9515 -384.74491 0 397000 -384.74748 -384.74748 -25.90753 -12.225021 -40.894495 -24.603075 -384.74748 0 397100 -384.74752 -384.74752 2.5192698 2.1754157 4.1405114 1.2418824 -384.74752 0 397200 -384.74752 -384.74752 0.77963637 -0.078966373 1.1201655 1.29771 -384.74752 0 397300 -384.74752 -384.74752 0.6162106 -0.45014264 1.8442244 0.45455003 -384.74752 0 397400 -384.74752 -384.74752 0.13513059 0.22242963 0.11658913 0.066373005 -384.74752 0 397500 -384.74752 -384.74752 0.12380839 0.24910418 0.015071621 0.10724937 -384.74752 0 397600 -384.74752 -384.74752 0.14210918 -0.062517157 0.26496363 0.22388106 -384.74752 0 397700 -384.74752 -384.74752 0.22316791 0.28796713 0.062805639 0.31873097 -384.74752 0 397800 -384.74752 -384.74752 0.071052993 0.012431334 0.077539389 0.12318825 -384.74752 0 397900 -384.74752 -384.74752 0.0022588326 0.007424177 0.0018360276 -0.0024837068 -384.74752 0 397922 -384.74752 -384.74752 0.0021809936 0.0021507397 0.0005302844 0.0038619567 -384.74752 0 Loop time of 1.98568 on 1 procs for 1002 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.744913592 -384.74751653 -384.74751653 Force two-norm initial, final = 0.558487 4.66944e-06 Force max component initial, final = 0.528221 2.98311e-06 Final line search alpha, max atom move = 1 2.98311e-06 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7249 | 1.7249 | 1.7249 | 0.0 | 86.87 Neigh | 0.041369 | 0.041369 | 0.041369 | 0.0 | 2.08 Comm | 0.033634 | 0.033634 | 0.033634 | 0.0 | 1.69 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.05 Other | | 0.1845 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 85 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397922 -384.79777 -384.79777 -198.90076 133.07371 -15.700213 -714.07578 -384.79777 0 398000 -384.80064 -384.80064 34.32959 19.789878 9.9523249 73.246566 -384.80064 0 398100 -384.80068 -384.80068 -0.72692944 -0.94342635 0.069928358 -1.3072903 -384.80068 0 398200 -384.80068 -384.80068 -0.56199003 -0.73513205 -0.35253857 -0.59829946 -384.80068 0 398300 -384.80068 -384.80068 0.48913483 0.59954073 1.0135976 -0.14573383 -384.80068 0 398400 -384.80068 -384.80068 -0.11729362 -0.0053059001 -0.21091835 -0.13565662 -384.80068 0 398500 -384.80068 -384.80068 -0.054105326 -0.051987601 -0.042718466 -0.067609912 -384.80068 0 398600 -384.80068 -384.80068 -0.062472629 -0.15743887 -0.0084068962 -0.021572115 -384.80068 0 398700 -384.80068 -384.80068 -0.020440093 0.039630173 -0.05204492 -0.048905533 -384.80068 0 398800 -384.80068 -384.80068 -0.0023661044 -0.0026107561 -0.0054693127 0.00098175555 -384.80068 0 398900 -384.80068 -384.80068 -9.1854542e-05 -0.00026068688 2.3329914e-05 -3.8206658e-05 -384.80068 0 399000 -384.80068 -384.80068 -3.5805525e-08 1.0435854e-07 -2.1907593e-07 7.3008097e-09 -384.80068 0 399069 -384.80068 -384.80068 -1.5963811e-08 -9.7836302e-09 -2.2102812e-08 -1.6004991e-08 -384.80068 0 Loop time of 1.4922 on 1 procs for 1147 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.797772917 -384.8006775 -384.8006775 Force two-norm initial, final = 0.587675 2.31976e-11 Force max component initial, final = 0.551346 1.70619e-11 Final line search alpha, max atom move = 1 1.70619e-11 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2962 | 1.2962 | 1.2962 | 0.0 | 86.87 Neigh | 0.03737 | 0.03737 | 0.03737 | 0.0 | 2.50 Comm | 0.035006 | 0.035006 | 0.035006 | 0.0 | 2.35 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.08 Other | | 0.1222 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399069 -384.85299 -384.85299 -195.58982 137.36563 -11.427582 -712.70751 -384.85299 0 399100 -384.85568 -384.85568 -70.537708 -131.24331 31.336188 -111.706 -384.85568 0 399200 -384.85596 -384.85596 4.862484 14.938283 11.669575 -12.020406 -384.85596 0 399300 -384.85598 -384.85598 2.6232912 7.0098938 7.1331949 -6.273215 -384.85598 0 399400 -384.85599 -384.85599 0.44796812 2.1107525 2.2963313 -3.0631795 -384.85599 0 399500 -384.85599 -384.85599 0.33057619 0.70260018 0.27995169 0.0091767098 -384.85599 0 399600 -384.85599 -384.85599 0.2420389 0.12853261 0.38190697 0.21567713 -384.85599 0 399700 -384.85599 -384.85599 0.44650978 0.1457971 0.42324691 0.77048534 -384.85599 0 399800 -384.85599 -384.85599 -0.24848864 -0.44683879 -0.026320066 -0.27230706 -384.85599 0 399900 -384.85599 -384.85599 -0.084091785 -0.15214334 -0.14455227 0.044420254 -384.85599 0 400000 -384.85599 -384.85599 -0.047480377 -0.13032718 -0.010574407 -0.0015395397 -384.85599 0 400100 -384.85599 -384.85599 -0.015089089 -0.022686641 0.010915414 -0.033496041 -384.85599 0 400200 -384.85599 -384.85599 -0.00084914319 -0.00086293897 -0.00057462682 -0.0011098638 -384.85599 0 400300 -384.85599 -384.85599 -0.00066017851 -0.00085111118 -0.00021766451 -0.00091175983 -384.85599 0 400359 -384.85599 -384.85599 4.2028584e-05 3.7703871e-05 6.3305097e-05 2.5076782e-05 -384.85599 0 Loop time of 1.9838 on 1 procs for 1290 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 = -384.852991676 -384.855993385 -384.855993385 Force two-norm initial, final = 0.588011 6.47146e-08 Force max component initial, final = 0.550154 4.88564e-08 Final line search alpha, max atom move = 1 4.88564e-08 Iterations, force evaluations = 1290 2580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5529 | 1.5529 | 1.5529 | 0.0 | 78.28 Neigh | 0.15145 | 0.15145 | 0.15145 | 0.0 | 7.63 Comm | 0.092546 | 0.092546 | 0.092546 | 0.0 | 4.67 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.02 Modify | 0.0012925 | 0.0012925 | 0.0012925 | 0.0 | 0.07 Other | | 0.1853 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 310 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400359 -384.90736 -384.90736 -201.7813 108.73243 -16.102073 -697.97426 -384.90736 0 400400 -384.91022 -384.91022 -0.47475942 27.972412 -11.265164 -18.131526 -384.91022 0 400500 -384.91032 -384.91032 -0.32902654 -0.36283923 -1.7435663 1.1193259 -384.91032 0 400600 -384.91032 -384.91032 -0.26250787 0.29830074 0.2626197 -1.348444 -384.91032 0 400700 -384.91032 -384.91032 -0.046722516 -0.14495674 -0.043015529 0.047804723 -384.91032 0 400800 -384.91032 -384.91032 -0.00010000221 0.0005557987 -0.0001211651 -0.00073464024 -384.91032 0 400900 -384.91032 -384.91032 -1.1927623e-05 -5.5811778e-06 -2.0068388e-05 -1.0133304e-05 -384.91032 0 401000 -384.91032 -384.91032 -5.0741174e-07 -9.7524208e-07 -4.5284599e-07 -9.4147166e-08 -384.91032 0 401080 -384.91032 -384.91032 -4.6199456e-10 -6.8036136e-10 1.3218379e-10 -8.3780612e-10 -384.91032 0 Loop time of 1.34621 on 1 procs for 721 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 = -384.907358776 -384.91031843 -384.91031843 Force two-norm initial, final = 0.572856 1.61317e-12 Force max component initial, final = 0.53866 6.46719e-13 Final line search alpha, max atom move = 1 6.46719e-13 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.158 | 1.158 | 1.158 | 0.0 | 86.02 Neigh | 0.034997 | 0.034997 | 0.034997 | 0.0 | 2.60 Comm | 0.024682 | 0.024682 | 0.024682 | 0.0 | 1.83 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.06 Other | | 0.1276 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 71 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 : 401080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401080 -384.95755 -384.95755 -198.50349 62.63629 -20.071014 -638.07574 -384.95755 0 401100 -384.95971 -384.95971 -19.34941 0.53485739 -21.699089 -36.883998 -384.95971 0 401200 -384.96002 -384.96002 -1.0476439 0.15946108 -0.36446336 -2.9379294 -384.96002 0 401300 -384.96002 -384.96002 -0.0029190273 1.8149248 1.200332 -3.0240139 -384.96002 0 401400 -384.96002 -384.96002 -0.81569927 -1.9000156 0.19493981 -0.74202204 -384.96002 0 401500 -384.96002 -384.96002 0.040939363 0.028922113 0.048930248 0.044965728 -384.96002 0 401600 -384.96002 -384.96002 0.0083770867 0.01817512 -0.0040554504 0.01101159 -384.96002 0 401700 -384.96002 -384.96002 0.01862789 0.052509829 -0.0351396 0.038513442 -384.96002 0 401800 -384.96002 -384.96002 0.0062823184 -0.014884332 -0.0028566378 0.036587925 -384.96002 0 401847 -384.96002 -384.96002 -0.0053420865 -0.0071974195 -0.002347886 -0.0064809541 -384.96002 0 Loop time of 1.48797 on 1 procs for 767 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 = -384.957547444 -384.960021714 -384.960021714 Force two-norm initial, final = 0.52012 7.77387e-06 Force max component initial, final = 0.492314 5.5508e-06 Final line search alpha, max atom move = 1 5.5508e-06 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2924 | 1.2924 | 1.2924 | 0.0 | 86.86 Neigh | 0.041201 | 0.041201 | 0.041201 | 0.0 | 2.77 Comm | 0.043209 | 0.043209 | 0.043209 | 0.0 | 2.90 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.06 Other | | 0.1101 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 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 : 401847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401847 -384.99922 -384.99922 -176.90912 10.399663 -14.214895 -526.91212 -384.99922 0 401900 -385.00082 -385.00082 -3.7514681 -6.3165916 1.9303839 -6.8681966 -385.00082 0 402000 -385.00089 -385.00089 -2.9242414 -2.3013936 -3.7707593 -2.7005715 -385.00089 0 402100 -385.00089 -385.00089 -0.56087178 -0.58068219 -0.15840563 -0.94352752 -385.00089 0 402200 -385.00089 -385.00089 0.27318769 0.44970325 0.28851056 0.081349251 -385.00089 0 402300 -385.00089 -385.00089 0.0096714605 0.13428019 -0.031755963 -0.073509848 -385.00089 0 402400 -385.00089 -385.00089 0.0039264265 0.0035981029 0.0023416084 0.0058395684 -385.00089 0 402415 -385.00089 -385.00089 0.00024443928 0.00030225218 2.4426308e-05 0.00040663937 -385.00089 0 Loop time of 1.14633 on 1 procs for 568 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 = -384.999216211 -385.000888197 -385.000888197 Force two-norm initial, final = 0.427458 5.44929e-07 Force max component initial, final = 0.406455 3.13732e-07 Final line search alpha, max atom move = 1 3.13732e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99408 | 0.99408 | 0.99408 | 0.0 | 86.72 Neigh | 0.05085 | 0.05085 | 0.05085 | 0.0 | 4.44 Comm | 0.032028 | 0.032028 | 0.032028 | 0.0 | 2.79 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.06 Other | | 0.06863 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 59 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402415 -385.0279 -385.0279 -131.1969 -43.764862 1.2406628 -351.0665 -385.0279 0 402500 -385.02864 -385.02864 19.179182 7.4906415 25.214746 24.83216 -385.02864 0 402600 -385.02865 -385.02865 1.7548152 3.5024225 0.21092307 1.5511002 -385.02865 0 402700 -385.02865 -385.02865 0.069184105 -0.020081836 0.025106179 0.20252797 -385.02865 0 402800 -385.02865 -385.02865 0.011821815 -0.023605908 -0.00055308779 0.059624442 -385.02865 0 402900 -385.02865 -385.02865 -0.0007942891 -0.0010282681 -0.0015805722 0.00022597291 -385.02865 0 403000 -385.02865 -385.02865 -6.4818358e-06 5.3340827e-06 -2.0585335e-05 -4.194255e-06 -385.02865 0 403100 -385.02865 -385.02865 -2.7872252e-08 -9.2949557e-08 -4.4494209e-08 5.3827008e-08 -385.02865 0 403137 -385.02865 -385.02865 6.6010732e-10 1.3778934e-08 2.8464725e-08 -4.0263337e-08 -385.02865 0 Loop time of 0.931572 on 1 procs for 722 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.027904796 -385.028650245 -385.028650245 Force two-norm initial, final = 0.286756 5.81409e-11 Force max component initial, final = 0.27076 3.10563e-11 Final line search alpha, max atom move = 1 3.10563e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79753 | 0.79753 | 0.79753 | 0.0 | 85.61 Neigh | 0.018452 | 0.018452 | 0.018452 | 0.0 | 1.98 Comm | 0.020796 | 0.020796 | 0.020796 | 0.0 | 2.23 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.07 Other | | 0.09401 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 403137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403137 -385.04029 -385.04029 -66.52578 -96.127678 26.798529 -130.24819 -385.04029 0 403200 -385.04041 -385.04041 -9.1120393 1.0683712 -20.951384 -7.4531048 -385.04041 0 403300 -385.04042 -385.04042 0.21823486 1.0228655 0.047430815 -0.41559172 -385.04042 0 403400 -385.04042 -385.04042 0.1213003 0.089580719 0.12427536 0.15004482 -385.04042 0 403462 -385.04042 -385.04042 0.0070203687 0.0015197759 0.008979714 0.010561616 -385.04042 0 Loop time of 0.344368 on 1 procs for 325 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 = -385.040290286 -385.040419024 -385.040419024 Force two-norm initial, final = 0.131743 1.43619e-05 Force max component initial, final = 0.10044 8.14458e-06 Final line search alpha, max atom move = 1 8.14458e-06 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29161 | 0.29161 | 0.29161 | 0.0 | 84.68 Neigh | 0.011825 | 0.011825 | 0.011825 | 0.0 | 3.43 Comm | 0.010331 | 0.010331 | 0.010331 | 0.0 | 3.00 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.09 Other | | 0.03024 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22458 ave 22458 max 22458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22458 Ave neighs/atom = 193.603 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 : 403462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403462 -385.03571 -385.03571 0.19936058 -144.04453 54.520262 90.122349 -385.03571 0 403500 -385.0358 -385.0358 -2.4818168 -2.9722143 -4.4860676 0.012831371 -385.0358 0 403600 -385.0358 -385.0358 0.22899195 -0.97231933 0.53333669 1.1259585 -385.0358 0 403700 -385.0358 -385.0358 0.22821448 0.15153747 -0.31455764 0.84766361 -385.0358 0 403800 -385.0358 -385.0358 0.059642576 -0.0081265988 0.037306296 0.14974803 -385.0358 0 403866 -385.0358 -385.0358 0.020772899 0.0061089395 -0.0042405465 0.060450303 -385.0358 0 Loop time of 0.461323 on 1 procs for 404 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 = -385.035714537 -385.035799293 -385.035799293 Force two-norm initial, final = 0.140371 6.51208e-05 Force max component initial, final = 0.111072 4.66088e-05 Final line search alpha, max atom move = 1 4.66088e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40082 | 0.40082 | 0.40082 | 0.0 | 86.89 Neigh | 0.011285 | 0.011285 | 0.011285 | 0.0 | 2.45 Comm | 0.012098 | 0.012098 | 0.012098 | 0.0 | 2.62 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.09 Other | | 0.03661 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 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 : 403866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403866 -385.01651 -385.01651 59.207 -179.89794 81.132799 276.38614 -385.01651 0 403900 -385.01697 -385.01697 1.5227727 7.8380218 -2.712174 -0.55752981 -385.01697 0 404000 -385.01699 -385.01699 1.2269248 0.25916439 1.4769741 1.9446358 -385.01699 0 404100 -385.01699 -385.01699 -0.20648151 0.21143829 -0.26617624 -0.56470658 -385.01699 0 404200 -385.01699 -385.01699 -0.0304493 0.081243273 -0.085540396 -0.087050777 -385.01699 0 404300 -385.01699 -385.01699 0.010195412 -0.00075604236 0.0080716822 0.023270597 -385.01699 0 404323 -385.01699 -385.01699 -0.000363446 -0.00052977012 -3.0912311e-05 -0.00052965556 -385.01699 0 Loop time of 0.523926 on 1 procs for 457 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 = -385.016509452 -385.016992898 -385.016992898 Force two-norm initial, final = 0.27173 1.59848e-06 Force max component initial, final = 0.213119 4.08625e-07 Final line search alpha, max atom move = 1 4.08625e-07 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43446 | 0.43446 | 0.43446 | 0.0 | 82.92 Neigh | 0.035259 | 0.035259 | 0.035259 | 0.0 | 6.73 Comm | 0.013898 | 0.013898 | 0.013898 | 0.0 | 2.65 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.08 Other | | 0.03981 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 404323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404323 -384.98681 -384.98681 97.076615 -204.63772 101.93028 393.93728 -384.98681 0 404400 -384.98775 -384.98775 -2.2989823 -4.9865118 -12.13365 10.223215 -384.98775 0 404500 -384.98777 -384.98777 1.952091 1.6822125 1.0109725 3.1630879 -384.98777 0 404600 -384.98777 -384.98777 -0.1019408 -0.099001907 -0.11803657 -0.088783912 -384.98777 0 404700 -384.98777 -384.98777 0.068870621 0.076823778 0.087347005 0.042441081 -384.98777 0 404731 -384.98777 -384.98777 0.021922973 0.022827744 0.02074632 0.022194855 -384.98777 0 Loop time of 0.446902 on 1 procs for 408 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 = -384.986814449 -384.987765907 -384.987765907 Force two-norm initial, final = 0.366808 3.49233e-05 Force max component initial, final = 0.30378 1.76097e-05 Final line search alpha, max atom move = 1 1.76097e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37909 | 0.37909 | 0.37909 | 0.0 | 84.83 Neigh | 0.019592 | 0.019592 | 0.019592 | 0.0 | 4.38 Comm | 0.012578 | 0.012578 | 0.012578 | 0.0 | 2.81 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.09 Other | | 0.03518 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 404731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404731 -384.95607 -384.95607 132.50817 27.392659 -13.935024 384.06687 -384.95607 0 404800 -384.95693 -384.95693 5.7620802 1.9370082 2.5172168 12.832016 -384.95693 0 404900 -384.95694 -384.95694 0.26724884 -0.54212287 0.71521359 0.6286558 -384.95694 0 405000 -384.95694 -384.95694 0.2632535 0.40542349 -0.0039616562 0.38829867 -384.95694 0 405100 -384.95694 -384.95694 -0.073248046 -0.17222137 0.036672651 -0.084195416 -384.95694 0 405200 -384.95694 -384.95694 -0.065370781 -0.014961033 0.043374502 -0.22452581 -384.95694 0 405300 -384.95694 -384.95694 -0.0054737953 0.00037709366 -0.0060192888 -0.010779191 -384.95694 0 405400 -384.95694 -384.95694 -0.0023307281 -0.0033936685 -0.0018968693 -0.0017016465 -384.95694 0 405402 -384.95694 -384.95694 0.00066538263 0.0069713865 0.0020627039 -0.0070379425 -384.95694 0 Loop time of 0.850269 on 1 procs for 671 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 = -384.956069961 -384.956941953 -384.956941953 Force two-norm initial, final = 0.314885 8.13549e-06 Force max component initial, final = 0.296194 5.42718e-06 Final line search alpha, max atom move = 1 5.42718e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6975 | 0.6975 | 0.6975 | 0.0 | 82.03 Neigh | 0.041912 | 0.041912 | 0.041912 | 0.0 | 4.93 Comm | 0.051211 | 0.051211 | 0.051211 | 0.0 | 6.02 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.08 Other | | 0.05887 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 405402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405402 -384.91667 -384.91667 122.36116 -211.01683 84.319907 493.78042 -384.91667 0 405500 -384.91817 -384.91817 -6.5849377 -9.2281059 -18.422638 7.8959312 -384.91817 0 405600 -384.91818 -384.91818 -0.13465565 0.51612163 -1.7469611 0.82687256 -384.91818 0 405700 -384.91818 -384.91818 0.12886653 -0.27945621 0.020119952 0.64593584 -384.91818 0 405800 -384.91818 -384.91818 -0.11038285 -0.20766141 -0.040678352 -0.082808789 -384.91818 0 405900 -384.91818 -384.91818 -0.00045960969 -0.0086333725 -0.00067987171 0.0079344152 -384.91818 0 406000 -384.91818 -384.91818 0.0084187829 0.0053849236 0.0081271621 0.011744263 -384.91818 0 406100 -384.91818 -384.91818 -2.7266558e-06 -0.00011777836 7.6473887e-06 0.00010195101 -384.91818 0 406200 -384.91818 -384.91818 -2.4834954e-08 -1.9495203e-08 -7.0815753e-09 -4.7928083e-08 -384.91818 0 406238 -384.91818 -384.91818 2.4333926e-08 2.9244423e-08 1.2025685e-08 3.1731669e-08 -384.91818 0 Loop time of 1.33413 on 1 procs for 836 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 = -384.916668252 -384.918178052 -384.918178052 Force two-norm initial, final = 0.441264 3.55997e-11 Force max component initial, final = 0.380857 2.44704e-11 Final line search alpha, max atom move = 1 2.44704e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1726 | 1.1726 | 1.1726 | 0.0 | 87.89 Neigh | 0.036197 | 0.036197 | 0.036197 | 0.0 | 2.71 Comm | 0.037059 | 0.037059 | 0.037059 | 0.0 | 2.78 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.06 Other | | 0.08736 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 406238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406238 -384.87642 -384.87642 136.58003 -188.84687 89.566966 509.01998 -384.87642 0 406300 -384.87794 -384.87794 -1.6264283 -0.35912059 -0.96499486 -3.5551696 -384.87794 0 406400 -384.87797 -384.87797 -0.81119798 -1.0746771 0.39792789 -1.7568447 -384.87797 0 406500 -384.87797 -384.87797 0.22724438 0.20391685 0.12914442 0.34867186 -384.87797 0 406600 -384.87797 -384.87797 0.27546689 0.55017915 -0.78297183 1.0591933 -384.87797 0 406700 -384.87797 -384.87797 0.094885925 0.12734581 -0.034151603 0.19146357 -384.87797 0 406800 -384.87797 -384.87797 0.011713148 -0.0059272843 0.025876643 0.015190086 -384.87797 0 406900 -384.87797 -384.87797 0.0055108882 0.013867984 0.0058669612 -0.0032022805 -384.87797 0 407000 -384.87797 -384.87797 0.00020004342 -0.0001487288 0.00054755901 0.00020130005 -384.87797 0 407100 -384.87797 -384.87797 -5.7046876e-10 -1.310213e-08 4.1897291e-08 -3.0506567e-08 -384.87797 0 407166 -384.87797 -384.87797 3.0185267e-10 9.91394e-09 1.1520169e-08 -2.0528551e-08 -384.87797 0 Loop time of 1.41194 on 1 procs for 928 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 = -384.876418056 -384.877968986 -384.877968986 Force two-norm initial, final = 0.447361 2.87153e-11 Force max component initial, final = 0.392661 1.58332e-11 Final line search alpha, max atom move = 1 1.58332e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2346 | 1.2346 | 1.2346 | 0.0 | 87.44 Neigh | 0.031653 | 0.031653 | 0.031653 | 0.0 | 2.24 Comm | 0.059953 | 0.059953 | 0.059953 | 0.0 | 4.25 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.07 Other | | 0.08458 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 407166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407166 -384.83805 -384.83805 150.10004 -135.33373 85.820866 499.81299 -384.83805 0 407200 -384.83943 -384.83943 15.091963 14.031411 18.168734 13.075745 -384.83943 0 407300 -384.83948 -384.83948 2.6902393 2.7213971 0.91886249 4.4304584 -384.83948 0 407400 -384.83948 -384.83948 0.34400995 0.38455565 -0.37236936 1.0198435 -384.83948 0 407500 -384.83948 -384.83948 0.084390729 0.0096167027 0.016856593 0.22669889 -384.83948 0 407600 -384.83948 -384.83948 0.079085053 -0.060975245 0.3245325 -0.026302093 -384.83948 0 407673 -384.83948 -384.83948 -0.043054168 -0.072848565 -0.013190067 -0.043123872 -384.83948 0 Loop time of 0.521631 on 1 procs for 507 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 = -384.838053298 -384.839484977 -384.839484977 Force two-norm initial, final = 0.426714 6.97907e-05 Force max component initial, final = 0.385609 5.62221e-05 Final line search alpha, max atom move = 1 5.62221e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43777 | 0.43777 | 0.43777 | 0.0 | 83.92 Neigh | 0.022465 | 0.022465 | 0.022465 | 0.0 | 4.31 Comm | 0.015748 | 0.015748 | 0.015748 | 0.0 | 3.02 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.09 Other | | 0.04505 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 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 : 407673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407673 -384.80407 -384.80407 163.49003 -63.72792 79.371451 474.82655 -384.80407 0 407700 -384.8052 -384.8052 -63.444729 -64.415229 -108.38907 -17.529889 -384.8052 0 407800 -384.80526 -384.80526 -6.5074806 -10.125824 -4.8988533 -4.4977648 -384.80526 0 407900 -384.80526 -384.80526 -0.34956975 -0.74158363 0.12512747 -0.43225309 -384.80526 0 408000 -384.80526 -384.80526 -0.18473258 -0.26446256 -0.27146748 -0.018267712 -384.80526 0 408100 -384.80526 -384.80526 0.00027130989 0.0078982681 -0.0046352719 -0.0024490665 -384.80526 0 408200 -384.80526 -384.80526 -0.066760319 -0.030712924 -0.13084311 -0.038724924 -384.80526 0 408300 -384.80526 -384.80526 -0.0027809373 -0.0043243917 -0.003714037 -0.00030438307 -384.80526 0 408400 -384.80526 -384.80526 -0.00039413229 0.00037545802 -0.0011607717 -0.00039708322 -384.80526 0 408500 -384.80526 -384.80526 -2.4256824e-06 -1.7516388e-06 -3.1850916e-06 -2.3403167e-06 -384.80526 0 408568 -384.80526 -384.80526 -5.5787191e-07 -1.181707e-06 -3.6709252e-07 -1.2481625e-07 -384.80526 0 Loop time of 1.14112 on 1 procs for 895 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 = -384.804073926 -384.805263596 -384.805263596 Force two-norm initial, final = 0.393854 9.73034e-10 Force max component initial, final = 0.366392 9.12088e-10 Final line search alpha, max atom move = 1 9.12088e-10 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97168 | 0.97168 | 0.97168 | 0.0 | 85.15 Neigh | 0.030855 | 0.030855 | 0.030855 | 0.0 | 2.70 Comm | 0.042129 | 0.042129 | 0.042129 | 0.0 | 3.69 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.07 Other | | 0.09546 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 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 : 408568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408568 -384.77636 -384.77636 161.4656 -5.8281656 69.833343 420.39162 -384.77636 0 408600 -384.77719 -384.77719 30.331927 15.571235 57.761931 17.662615 -384.77719 0 408700 -384.77723 -384.77723 -4.648849 -3.9334141 -10.198075 0.18494167 -384.77723 0 408800 -384.77723 -384.77723 -0.847625 -0.39815352 -0.75453051 -1.390191 -384.77723 0 408900 -384.77723 -384.77723 -0.039712767 -0.031242085 -0.056676378 -0.031219836 -384.77723 0 409000 -384.77723 -384.77723 -0.040433248 -0.073163405 -0.035787063 -0.012349277 -384.77723 0 409100 -384.77723 -384.77723 -0.02359348 -0.0058708625 -0.039960135 -0.024949442 -384.77723 0 409200 -384.77723 -384.77723 -0.025167954 -0.049108529 -0.011956823 -0.01443851 -384.77723 0 409300 -384.77723 -384.77723 -0.017670141 -0.011294289 -0.025697702 -0.016018431 -384.77723 0 409400 -384.77723 -384.77723 1.2268247e-05 5.3038588e-05 -1.3314983e-05 -2.9188637e-06 -384.77723 0 409500 -384.77723 -384.77723 -3.0750801e-08 3.0385911e-08 8.6045055e-09 -1.3124282e-07 -384.77723 0 409506 -384.77723 -384.77723 -3.866822e-07 -3.3988968e-07 -6.5256656e-07 -1.6759036e-07 -384.77723 0 Loop time of 1.21973 on 1 procs for 938 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 = -384.77636104 -384.777229959 -384.777229959 Force two-norm initial, final = 0.343955 6.27756e-10 Force max component initial, final = 0.324442 5.03717e-10 Final line search alpha, max atom move = 1 5.03717e-10 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0659 | 1.0659 | 1.0659 | 0.0 | 87.39 Neigh | 0.042226 | 0.042226 | 0.042226 | 0.0 | 3.46 Comm | 0.027626 | 0.027626 | 0.027626 | 0.0 | 2.26 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.07 Other | | 0.08287 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 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 : 409506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409506 -384.75619 -384.75619 136.66117 17.421642 54.779137 337.78273 -384.75619 0 409600 -384.75669 -384.75669 5.1854231 -2.1062068 3.306997 14.355479 -384.75669 0 409700 -384.7567 -384.7567 1.1179628 1.7141494 1.6434538 -0.0037148707 -384.7567 0 409800 -384.7567 -384.7567 -0.073271771 0.019536237 -0.34430096 0.10494941 -384.7567 0 409900 -384.7567 -384.7567 -0.038859896 0.017219359 -0.037801837 -0.09599721 -384.7567 0 410000 -384.7567 -384.7567 -0.018377726 -0.0065243483 0.031601164 -0.080209994 -384.7567 0 410083 -384.7567 -384.7567 0.0080410228 0.03171859 -0.00070448682 -0.0068910352 -384.7567 0 Loop time of 0.644718 on 1 procs for 577 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 = -384.756187917 -384.756698694 -384.756698694 Force two-norm initial, final = 0.274895 2.55028e-05 Force max component initial, final = 0.260732 2.44872e-05 Final line search alpha, max atom move = 1 2.44872e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52275 | 0.52275 | 0.52275 | 0.0 | 81.08 Neigh | 0.025872 | 0.025872 | 0.025872 | 0.0 | 4.01 Comm | 0.018155 | 0.018155 | 0.018155 | 0.0 | 2.82 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.09 Other | | 0.07726 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 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 : 410083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410083 -384.74407 -384.74407 94.207857 17.73959 36.013827 228.87015 -384.74407 0 410100 -384.74424 -384.74424 -4.1996122 -7.6086182 -6.6954152 1.7051969 -384.74424 0 410200 -384.74427 -384.74427 -1.2918062 -2.4082472 -1.2933068 -0.17386466 -384.74427 0 410300 -384.74427 -384.74427 0.28012973 0.28111791 0.27124947 0.2880218 -384.74427 0 410400 -384.74427 -384.74427 -0.087158764 0.019107463 0.16770783 -0.44829158 -384.74427 0 410500 -384.74427 -384.74427 -0.0064126151 0.042716512 -0.043739502 -0.018214855 -384.74427 0 410600 -384.74427 -384.74427 -0.00011473726 -2.8431183e-05 -0.00020098727 -0.00011479332 -384.74427 0 410700 -384.74427 -384.74427 -1.90541e-07 1.0406158e-06 3.6629436e-07 -1.9785331e-06 -384.74427 0 410800 -384.74427 -384.74427 4.981577e-08 7.1312024e-08 4.5639744e-08 3.2495541e-08 -384.74427 0 410814 -384.74427 -384.74427 8.9002236e-09 1.6664106e-08 1.0875065e-08 -8.384999e-10 -384.74427 0 Loop time of 1.03069 on 1 procs for 731 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 = -384.744065092 -384.744269226 -384.744269226 Force two-norm initial, final = 0.184837 2.30129e-11 Force max component initial, final = 0.17669 1.28662e-11 Final line search alpha, max atom move = 1 1.28662e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89108 | 0.89108 | 0.89108 | 0.0 | 86.45 Neigh | 0.015822 | 0.015822 | 0.015822 | 0.0 | 1.54 Comm | 0.054962 | 0.054962 | 0.054962 | 0.0 | 5.33 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.07 Other | | 0.0679 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 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 : 410814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410814 -384.73999 -384.73999 50.336455 20.460366 15.174781 115.37422 -384.73999 0 410900 -384.74003 -384.74003 0.057448912 0.22235369 -0.11538597 0.06537902 -384.74003 0 411000 -384.74003 -384.74003 -0.22927927 -0.23802263 -0.055846723 -0.39396846 -384.74003 0 411100 -384.74003 -384.74003 -0.2722339 -0.16162386 -0.11561844 -0.5394594 -384.74003 0 411200 -384.74003 -384.74003 -0.25146423 -0.020371067 -0.10995036 -0.62407127 -384.74003 0 411300 -384.74003 -384.74003 -0.044992247 -0.1133819 -0.0016205834 -0.019974254 -384.74003 0 411400 -384.74003 -384.74003 -0.01313628 -0.026357194 -0.020573615 0.0075219694 -384.74003 0 411500 -384.74003 -384.74003 -0.012711204 -0.0025907481 -0.0066009193 -0.028941944 -384.74003 0 411600 -384.74003 -384.74003 0.0017191828 0.0020695036 0.0015595625 0.0015284824 -384.74003 0 411653 -384.74003 -384.74003 -5.3293084e-05 -0.00015631937 -7.5710141e-05 7.2150261e-05 -384.74003 0 Loop time of 0.938938 on 1 procs for 839 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.739989182 -384.740028477 -384.740028477 Force two-norm initial, final = 0.0926345 1.59058e-07 Force max component initial, final = 0.089079 1.20698e-07 Final line search alpha, max atom move = 1 1.20698e-07 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82424 | 0.82424 | 0.82424 | 0.0 | 87.78 Neigh | 0.0067673 | 0.0067673 | 0.0067673 | 0.0 | 0.72 Comm | 0.028406 | 0.028406 | 0.028406 | 0.0 | 3.03 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.0013781 | 0.0013781 | 0.0013781 | 0.0 | 0.15 Other | | 0.07798 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 411653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411653 -384.7439 -384.7439 3.705477 22.747775 -5.5237875 -6.1075563 -384.7439 0 411700 -384.74392 -384.74392 0.72180811 1.1017867 1.4727944 -0.40915676 -384.74392 0 411800 -384.74393 -384.74393 0.10052171 0.016275284 0.2576275 0.027662336 -384.74393 0 411900 -384.74393 -384.74393 0.020327216 0.019198205 -0.029187527 0.070970969 -384.74393 0 412000 -384.74393 -384.74393 0.061789831 0.075502985 0.055482379 0.054384129 -384.74393 0 412100 -384.74393 -384.74393 0.0226216 0.046145046 0.0018766384 0.019843116 -384.74393 0 412200 -384.74393 -384.74393 0.019380372 0.014838938 0.004386855 0.038915323 -384.74393 0 412300 -384.74393 -384.74393 0.0044583549 0.0065758115 0.0029377184 0.0038615349 -384.74393 0 412335 -384.74393 -384.74393 -0.0045759416 -0.0017862609 -0.007158738 -0.0047828261 -384.74393 0 Loop time of 0.79495 on 1 procs for 682 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 = -384.743897027 -384.743925227 -384.743925227 Force two-norm initial, final = 0.0283152 6.92555e-06 Force max component initial, final = 0.0175641 5.52752e-06 Final line search alpha, max atom move = 1 5.52752e-06 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67636 | 0.67636 | 0.67636 | 0.0 | 85.08 Neigh | 0.0033631 | 0.0033631 | 0.0033631 | 0.0 | 0.42 Comm | 0.019087 | 0.019087 | 0.019087 | 0.0 | 2.40 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.08 Other | | 0.09536 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 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 : 412335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412335 -384.75573 -384.75573 -48.82295 9.2607341 -24.015299 -131.71429 -384.75573 0 412400 -384.75591 -384.75591 -3.8207457 -6.7621463 -5.4483144 0.74822362 -384.75591 0 412500 -384.75591 -384.75591 -0.41913114 -0.2780204 -0.79223488 -0.18713815 -384.75591 0 412600 -384.75591 -384.75591 -0.26124238 -0.088262779 -0.1815383 -0.51392607 -384.75591 0 412700 -384.75591 -384.75591 -0.67017823 -0.98417551 -0.33655992 -0.68979926 -384.75591 0 412800 -384.75591 -384.75591 -0.20513854 -0.48496143 -0.13049071 3.6515512e-05 -384.75591 0 412900 -384.75591 -384.75591 -0.032546132 -0.079065553 0.0030099019 -0.021582745 -384.75591 0 413000 -384.75591 -384.75591 -0.0030389355 -0.0055112022 0.0011949912 -0.0048005954 -384.75591 0 413100 -384.75591 -384.75591 -6.2358611e-06 -6.5304452e-05 4.060417e-05 5.9926979e-06 -384.75591 0 413200 -384.75591 -384.75591 -3.7962804e-08 -5.3289686e-08 6.124353e-08 -1.2184226e-07 -384.75591 0 413221 -384.75591 -384.75591 1.8475088e-08 2.0197698e-08 1.5033232e-08 2.0194335e-08 -384.75591 0 Loop time of 1.06854 on 1 procs for 886 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 = -384.755727276 -384.755908999 -384.755908999 Force two-norm initial, final = 0.114692 2.76201e-11 Force max component initial, final = 0.1017 1.55941e-11 Final line search alpha, max atom move = 1 1.55941e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9412 | 0.9412 | 0.9412 | 0.0 | 88.08 Neigh | 0.012999 | 0.012999 | 0.012999 | 0.0 | 1.22 Comm | 0.03659 | 0.03659 | 0.03659 | 0.0 | 3.42 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.08 Other | | 0.07675 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 413221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413221 -384.77523 -384.77523 -96.028622 0.37093306 -37.9328 -250.524 -384.77523 0 413300 -384.7757 -384.7757 10.17 4.1329271 15.32171 11.055363 -384.7757 0 413400 -384.77571 -384.77571 -0.3635346 -0.52240857 -0.23609265 -0.33210257 -384.77571 0 413500 -384.77571 -384.77571 0.32176095 0.6470083 -0.10242743 0.42070199 -384.77571 0 413600 -384.77571 -384.77571 0.50815648 0.56557606 0.34859495 0.61029845 -384.77571 0 413700 -384.77571 -384.77571 0.0029861695 -0.0043774818 0.030958298 -0.017622307 -384.77571 0 413800 -384.77571 -384.77571 -0.018476784 -0.01926994 -0.041990316 0.0058299034 -384.77571 0 413900 -384.77571 -384.77571 -0.0077968733 -0.0089928002 -0.0059198103 -0.0084780094 -384.77571 0 414000 -384.77571 -384.77571 0.001423233 0.0011846859 -0.00011446424 0.0031994773 -384.77571 0 414100 -384.77571 -384.77571 5.0768422e-05 4.3258801e-05 6.3833539e-05 4.5212925e-05 -384.77571 0 414200 -384.77571 -384.77571 2.855157e-07 -1.6562212e-08 3.0562407e-07 5.6748523e-07 -384.77571 0 414288 -384.77571 -384.77571 -3.6376165e-09 -5.0611485e-10 -1.3505204e-08 3.0984699e-09 -384.77571 0 Loop time of 1.22165 on 1 procs for 1067 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 = -384.775228964 -384.77570716 -384.77570716 Force two-norm initial, final = 0.209968 1.47382e-11 Force max component initial, final = 0.193425 1.04258e-11 Final line search alpha, max atom move = 1 1.04258e-11 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0609 | 1.0609 | 1.0609 | 0.0 | 86.84 Neigh | 0.027201 | 0.027201 | 0.027201 | 0.0 | 2.23 Comm | 0.03257 | 0.03257 | 0.03257 | 0.0 | 2.67 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 0.09 Other | | 0.09969 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 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 : 414288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414288 -384.80178 -384.80178 -125.28671 22.88917 -48.289809 -350.45949 -384.80178 0 414300 -384.8025 -384.8025 9.7865358 -18.754424 30.839142 17.27489 -384.8025 0 414400 -384.80263 -384.80263 0.95048531 1.3731732 1.2045725 0.27371022 -384.80263 0 414500 -384.80263 -384.80263 0.6568749 1.2284223 1.1864481 -0.44424569 -384.80263 0 414600 -384.80263 -384.80263 0.73333259 0.20588564 0.84532519 1.1487869 -384.80263 0 414700 -384.80263 -384.80263 -0.13927823 -0.026658108 -0.18563263 -0.20554395 -384.80263 0 414755 -384.80263 -384.80263 -0.037476783 0.0065487492 -0.080878804 -0.038100295 -384.80263 0 Loop time of 0.581756 on 1 procs for 467 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 = -384.801784368 -384.802631307 -384.802631307 Force two-norm initial, final = 0.291051 7.26965e-05 Force max component initial, final = 0.270552 6.24272e-05 Final line search alpha, max atom move = 1 6.24272e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48596 | 0.48596 | 0.48596 | 0.0 | 83.53 Neigh | 0.021345 | 0.021345 | 0.021345 | 0.0 | 3.67 Comm | 0.015007 | 0.015007 | 0.015007 | 0.0 | 2.58 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.08 Other | | 0.05888 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 414755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414755 -384.83433 -384.83433 -132.68626 73.74936 -55.839484 -415.96867 -384.83433 0 414800 -384.83545 -384.83545 -31.065438 -64.567645 -13.401928 -15.226741 -384.83545 0 414900 -384.8355 -384.8355 1.2224598 0.91641232 -0.476503 3.2274702 -384.8355 0 415000 -384.8355 -384.8355 0.7227106 0.11437938 0.80872597 1.2450265 -384.8355 0 415100 -384.8355 -384.8355 0.17021884 0.32337919 -0.082877057 0.27015439 -384.8355 0 415200 -384.8355 -384.8355 0.075177286 0.16019497 0.026237282 0.039099603 -384.8355 0 415300 -384.8355 -384.8355 0.042842679 0.082965804 -0.020054961 0.065617194 -384.8355 0 415400 -384.8355 -384.8355 0.057865862 0.14138877 -0.022561675 0.05477049 -384.8355 0 415500 -384.8355 -384.8355 0.013833876 -0.012899149 0.023938903 0.030461872 -384.8355 0 415600 -384.8355 -384.8355 -0.00056778436 -0.00058773039 -0.00070816584 -0.00040745685 -384.8355 0 415700 -384.8355 -384.8355 4.6521842e-06 3.4759045e-06 3.7483289e-06 6.7323192e-06 -384.8355 0 415771 -384.8355 -384.8355 1.0594557e-07 7.5943651e-07 3.4682228e-07 -7.8842208e-07 -384.8355 0 Loop time of 1.8632 on 1 procs for 1016 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 = -384.83433431 -384.835499047 -384.835499047 Force two-norm initial, final = 0.348135 9.34054e-10 Force max component initial, final = 0.321073 6.08623e-10 Final line search alpha, max atom move = 1 6.08623e-10 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5178 | 1.5178 | 1.5178 | 0.0 | 81.46 Neigh | 0.10117 | 0.10117 | 0.10117 | 0.0 | 5.43 Comm | 0.033194 | 0.033194 | 0.033194 | 0.0 | 1.78 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.06 Other | | 0.2097 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415771 -384.87116 -384.87116 -134.90101 126.3035 -64.914178 -466.09235 -384.87116 0 415800 -384.87246 -384.87246 -76.065574 -141.09796 -56.6397 -30.459063 -384.87246 0 415900 -384.8726 -384.8726 4.7006671 0.47573034 9.2489784 4.3772926 -384.8726 0 416000 -384.8726 -384.8726 0.55655377 1.0237565 0.16312536 0.4827795 -384.8726 0 416100 -384.8726 -384.8726 0.45586404 0.07119998 0.59520488 0.70118725 -384.8726 0 416200 -384.8726 -384.8726 0.078385516 0.075466878 0.091606961 0.06808271 -384.8726 0 416300 -384.8726 -384.8726 0.13962053 0.29737382 0.19824197 -0.076754193 -384.8726 0 416363 -384.8726 -384.8726 -0.065403233 -0.0015379962 -0.039895243 -0.15477646 -384.8726 0 Loop time of 1.25919 on 1 procs for 592 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 = -384.871164081 -384.872602378 -384.872602378 Force two-norm initial, final = 0.396375 0.000127141 Force max component initial, final = 0.359706 0.000119466 Final line search alpha, max atom move = 1 0.000119466 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0304 | 1.0304 | 1.0304 | 0.0 | 81.83 Neigh | 0.078948 | 0.078948 | 0.078948 | 0.0 | 6.27 Comm | 0.021335 | 0.021335 | 0.021335 | 0.0 | 1.69 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.05 Other | | 0.1277 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 69 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416363 -384.90999 -384.90999 -130.22057 165.343 -69.73433 -486.27038 -384.90999 0 416400 -384.91145 -384.91145 27.30412 -15.059055 106.44017 -9.4687529 -384.91145 0 416500 -384.91156 -384.91156 -1.2167451 0.55966194 0.24631785 -4.4562151 -384.91156 0 416600 -384.91157 -384.91157 -0.72260339 -0.46926945 -1.1856371 -0.51290366 -384.91157 0 416700 -384.91157 -384.91157 0.015561289 -0.47833627 0.51771377 0.0073063661 -384.91157 0 416800 -384.91157 -384.91157 -0.005300537 -0.014536753 -0.03317042 0.031805563 -384.91157 0 416900 -384.91157 -384.91157 -0.0073078409 -0.011183138 -0.014421683 0.0036812987 -384.91157 0 417000 -384.91157 -384.91157 0.00043860503 0.0019808797 0.00073405309 -0.0013991177 -384.91157 0 417100 -384.91157 -384.91157 2.2879171e-05 4.4106307e-05 -5.4835442e-07 2.5079561e-05 -384.91157 0 417200 -384.91157 -384.91157 5.3811105e-09 -1.5920598e-08 -5.2845724e-09 3.7348502e-08 -384.91157 0 417238 -384.91157 -384.91157 3.5568198e-09 5.8633739e-10 -5.7812822e-09 1.5865404e-08 -384.91157 0 Loop time of 1.19884 on 1 procs for 875 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 = -384.90999288 -384.911565713 -384.911565713 Force two-norm initial, final = 0.420157 1.87208e-11 Force max component initial, final = 0.375215 1.22443e-11 Final line search alpha, max atom move = 1 1.22443e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0187 | 1.0187 | 1.0187 | 0.0 | 84.97 Neigh | 0.042277 | 0.042277 | 0.042277 | 0.0 | 3.53 Comm | 0.030625 | 0.030625 | 0.030625 | 0.0 | 2.55 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.08 Other | | 0.1061 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 68 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 : 417238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417238 -384.94761 -384.94761 -118.37662 181.98752 -71.816132 -465.30125 -384.94761 0 417300 -384.949 -384.949 -3.5487293 -29.368616 21.059087 -2.3366592 -384.949 0 417400 -384.94902 -384.94902 -1.0835111 1.3019675 -0.07878692 -4.4737138 -384.94902 0 417500 -384.94902 -384.94902 -0.11248725 -0.20688521 0.10378181 -0.23435834 -384.94902 0 417600 -384.94902 -384.94902 -0.81481519 -0.48571207 -1.0663599 -0.89237355 -384.94902 0 417700 -384.94902 -384.94902 0.040228705 0.054346471 -0.021379604 0.087719249 -384.94902 0 417800 -384.94902 -384.94902 0.0036886827 0.0040638329 0.01100105 -0.0039988348 -384.94902 0 417900 -384.94902 -384.94902 -0.00097080614 -0.00027116503 0.0040797241 -0.0067209775 -384.94902 0 417902 -384.94902 -384.94902 -0.00052908733 0.0016982276 -0.010572231 0.0072867417 -384.94902 0 Loop time of 1.22406 on 1 procs for 664 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 = -384.947609715 -384.949018004 -384.949018004 Force two-norm initial, final = 0.407629 1.10648e-05 Force max component initial, final = 0.358976 8.1557e-06 Final line search alpha, max atom move = 1 8.1557e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0141 | 1.0141 | 1.0141 | 0.0 | 82.85 Neigh | 0.055689 | 0.055689 | 0.055689 | 0.0 | 4.55 Comm | 0.068501 | 0.068501 | 0.068501 | 0.0 | 5.60 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.06 Other | | 0.08487 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 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 : 417902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417902 -384.97975 -384.97975 -90.108083 185.55947 -64.831828 -391.05189 -384.97975 0 418000 -384.98076 -384.98076 -0.15693349 4.5466718 -0.24579852 -4.7716738 -384.98076 0 418100 -384.98077 -384.98077 -0.1086777 -0.083767515 -0.56031249 0.31804692 -384.98077 0 418200 -384.98077 -384.98077 -0.043634213 0.053326229 -0.072199982 -0.11202889 -384.98077 0 418267 -384.98077 -384.98077 -0.00082039217 -0.018775881 0.01548574 0.00082896428 -384.98077 0 Loop time of 0.407716 on 1 procs for 365 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 = -384.979751512 -384.980768181 -384.980768181 Force two-norm initial, final = 0.35201 2.21812e-05 Force max component initial, final = 0.301648 1.44777e-05 Final line search alpha, max atom move = 1 1.44777e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33059 | 0.33059 | 0.33059 | 0.0 | 81.08 Neigh | 0.030046 | 0.030046 | 0.030046 | 0.0 | 7.37 Comm | 0.01349 | 0.01349 | 0.01349 | 0.0 | 3.31 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.09 Other | | 0.03318 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 58 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 : 418267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418267 -385.00186 -385.00186 -52.563394 166.16909 -56.672088 -267.18718 -385.00186 0 418300 -385.00229 -385.00229 -8.8778131 6.85691 -27.985149 -5.5052007 -385.00229 0 418400 -385.00232 -385.00232 -10.061978 -3.2335575 -11.744833 -15.207545 -385.00232 0 418500 -385.00232 -385.00232 -0.0084750459 0.1625627 -0.287801 0.099813164 -385.00232 0 418600 -385.00232 -385.00232 -0.051238366 -0.072219591 -0.051265176 -0.030230331 -385.00232 0 418700 -385.00232 -385.00232 8.7060921e-05 0.035958784 -0.025551809 -0.010145793 -385.00232 0 418800 -385.00232 -385.00232 0.0025002677 0.0023920068 0.002277938 0.0028308582 -385.00232 0 418900 -385.00232 -385.00232 2.1747662e-06 -2.4558729e-05 5.5781249e-05 -2.4698222e-05 -385.00232 0 419000 -385.00232 -385.00232 2.2645814e-07 4.2313345e-06 -2.0803335e-06 -1.4716266e-06 -385.00232 0 419094 -385.00232 -385.00232 1.8730997e-08 7.0852509e-09 2.5444606e-08 2.3663133e-08 -385.00232 0 Loop time of 1.08794 on 1 procs for 827 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 = -385.001856521 -385.002315921 -385.002315921 Force two-norm initial, final = 0.255518 2.98528e-11 Force max component initial, final = 0.206077 1.96255e-11 Final line search alpha, max atom move = 1 1.96255e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95182 | 0.95182 | 0.95182 | 0.0 | 87.49 Neigh | 0.015682 | 0.015682 | 0.015682 | 0.0 | 1.44 Comm | 0.025318 | 0.025318 | 0.025318 | 0.0 | 2.33 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.08 Other | | 0.09403 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 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 : 419094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419094 -385.00989 -385.00989 -3.9961324 126.01933 -46.547344 -91.460382 -385.00989 0 419100 -385.00994 -385.00994 -26.439404 -37.700201 -13.2255 -28.392513 -385.00994 0 419200 -385.00996 -385.00996 -0.9356956 -1.7726615 -0.23022932 -0.80419599 -385.00996 0 419300 -385.00996 -385.00996 0.95724359 1.5204905 0.75962834 0.59161196 -385.00996 0 419400 -385.00996 -385.00996 0.057811051 -0.051945402 -0.024255536 0.24963409 -385.00996 0 419500 -385.00996 -385.00996 0.0015450112 -0.01254015 0.0041213506 0.013053833 -385.00996 0 419600 -385.00996 -385.00996 -7.020501e-06 6.5166769e-05 -0.00013581685 4.9588573e-05 -385.00996 0 419700 -385.00996 -385.00996 1.519739e-05 5.016929e-05 -3.0225242e-05 2.5648121e-05 -385.00996 0 419748 -385.00996 -385.00996 -1.7781445e-06 -4.8819404e-06 -2.6707263e-06 2.218233e-06 -385.00996 0 Loop time of 0.863671 on 1 procs for 654 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 = -385.009889145 -385.009957012 -385.009957012 Force two-norm initial, final = 0.127657 4.85382e-09 Force max component initial, final = 0.0971913 3.76456e-09 Final line search alpha, max atom move = 1 3.76456e-09 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72961 | 0.72961 | 0.72961 | 0.0 | 84.48 Neigh | 0.002558 | 0.002558 | 0.002558 | 0.0 | 0.30 Comm | 0.020068 | 0.020068 | 0.020068 | 0.0 | 2.32 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.08 Other | | 0.1106 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 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 : 419748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419748 -385.00181 -385.00181 47.634326 68.382037 -35.416077 109.93702 -385.00181 0 419800 -385.00192 -385.00192 -0.82442612 -1.3336748 0.43298771 -1.5725913 -385.00192 0 419900 -385.00193 -385.00193 -0.36532237 0.22511484 -1.3477232 0.026641279 -385.00193 0 420000 -385.00193 -385.00193 -0.37676082 -0.44633456 -0.68953145 0.0055835595 -385.00193 0 420100 -385.00193 -385.00193 -0.018094111 0.044988221 -0.1236691 0.024398542 -385.00193 0 420200 -385.00193 -385.00193 0.019262324 0.023769116 0.046039217 -0.01202136 -385.00193 0 420202 -385.00193 -385.00193 -0.0049185867 -0.041194207 0.0036198708 0.022818577 -385.00193 0 Loop time of 1.00837 on 1 procs for 454 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 = -385.001807411 -385.001926532 -385.001926532 Force two-norm initial, final = 0.110087 3.89036e-05 Force max component initial, final = 0.0847878 3.17708e-05 Final line search alpha, max atom move = 1 3.17708e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82594 | 0.82594 | 0.82594 | 0.0 | 81.91 Neigh | 0.023996 | 0.023996 | 0.023996 | 0.0 | 2.38 Comm | 0.045691 | 0.045691 | 0.045691 | 0.0 | 4.53 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.05 Other | | 0.1121 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 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 : 420202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420202 -384.97826 -384.97826 98.924143 6.0405808 -21.988698 312.72055 -384.97826 0 420300 -384.97892 -384.97892 -3.146069 -4.1980993 -4.8084501 -0.43165758 -384.97892 0 420400 -384.97892 -384.97892 0.16820208 -0.99371544 0.72048186 0.77783981 -384.97892 0 420500 -384.97892 -384.97892 0.096434829 0.12979057 0.04335415 0.11615976 -384.97892 0 420600 -384.97892 -384.97892 -0.0014559175 -0.0025117045 0.001638778 -0.003494826 -384.97892 0 420700 -384.97892 -384.97892 0.00087955878 0.00089177137 0.0011220225 0.00062488249 -384.97892 0 420800 -384.97892 -384.97892 9.9352074e-07 3.8833212e-07 1.4884141e-06 1.103816e-06 -384.97892 0 420900 -384.97892 -384.97892 -1.293726e-08 -3.1121296e-08 -4.5266829e-11 -7.6452184e-09 -384.97892 0 420910 -384.97892 -384.97892 -1.1913056e-08 9.8717237e-09 -2.0360043e-08 -2.5250848e-08 -384.97892 0 Loop time of 0.9894 on 1 procs for 708 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 = -384.978259071 -384.978918607 -384.978918607 Force two-norm initial, final = 0.257563 2.77213e-11 Force max component initial, final = 0.241194 1.94732e-11 Final line search alpha, max atom move = 1 1.94732e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86887 | 0.86887 | 0.86887 | 0.0 | 87.82 Neigh | 0.020086 | 0.020086 | 0.020086 | 0.0 | 2.03 Comm | 0.024376 | 0.024376 | 0.024376 | 0.0 | 2.46 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.08 Other | | 0.07514 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 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 : 420910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420910 -384.9422 -384.9422 140.70249 -55.893698 -9.1415596 487.14272 -384.9422 0 421000 -384.9437 -384.9437 -0.20107191 1.4232146 1.1561167 -3.1825471 -384.9437 0 421100 -384.94371 -384.94371 -0.13379116 -0.26710708 0.48293517 -0.61720157 -384.94371 0 421200 -384.94371 -384.94371 -0.36187136 -0.31108792 -0.43707345 -0.33745273 -384.94371 0 421300 -384.94371 -384.94371 -0.013069463 -0.015204651 -0.0081940212 -0.015809718 -384.94371 0 421400 -384.94371 -384.94371 0.0003574146 -0.00013826534 0.00024976628 0.00096074285 -384.94371 0 421482 -384.94371 -384.94371 4.0954358e-05 3.4716837e-05 3.3922139e-05 5.4224099e-05 -384.94371 0 Loop time of 0.998278 on 1 procs for 572 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 = -384.94220046 -384.943707355 -384.943707355 Force two-norm initial, final = 0.40147 7.19906e-08 Force max component initial, final = 0.375757 4.18187e-08 Final line search alpha, max atom move = 1 4.18187e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87283 | 0.87283 | 0.87283 | 0.0 | 87.43 Neigh | 0.041029 | 0.041029 | 0.041029 | 0.0 | 4.11 Comm | 0.020702 | 0.020702 | 0.020702 | 0.0 | 2.07 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.06 Other | | 0.06295 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 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 : 421482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421482 -384.8978 -384.8978 159.6089 -116.69729 -1.7430133 597.267 -384.8978 0 421500 -384.89976 -384.89976 1.1102155 -42.322505 43.686191 1.9669608 -384.89976 0 421600 -384.89999 -384.89999 1.0131726 -2.8262468 -1.2367191 7.1024838 -384.89999 0 421700 -384.89999 -384.89999 1.4629186 4.5158116 -0.0049226771 -0.12213324 -384.89999 0 421800 -384.89999 -384.89999 -0.18654584 -0.75076518 0.11490777 0.07621989 -384.89999 0 421900 -384.89999 -384.89999 0.01234809 -0.023055443 -0.049121754 0.10922147 -384.89999 0 421911 -384.89999 -384.89999 0.120932 0.11106605 0.10293327 0.14879667 -384.89999 0 Loop time of 0.584179 on 1 procs for 429 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 = -384.897800164 -384.899994733 -384.899994733 Force two-norm initial, final = 0.497443 0.000175257 Force max component initial, final = 0.460771 0.000114767 Final line search alpha, max atom move = 1 0.000114767 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47699 | 0.47699 | 0.47699 | 0.0 | 81.65 Neigh | 0.034303 | 0.034303 | 0.034303 | 0.0 | 5.87 Comm | 0.015927 | 0.015927 | 0.015927 | 0.0 | 2.73 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.08 Other | | 0.05638 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 69 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421911 -384.84881 -384.84881 163.86512 -165.76562 3.6942108 653.66678 -384.84881 0 422000 -384.85137 -384.85137 -5.8019568 9.0158529 -31.892407 5.470684 -384.85137 0 422100 -384.85138 -384.85138 -0.19260146 -0.3660141 -0.1572043 -0.054585994 -384.85138 0 422200 -384.85138 -384.85138 0.38728069 0.90939629 0.11437003 0.13807574 -384.85138 0 422300 -384.85138 -384.85138 -0.025998297 -0.032554949 -0.023964388 -0.021475555 -384.85138 0 422400 -384.85138 -384.85138 -0.013621984 -0.030478498 0.0093144175 -0.019701871 -384.85138 0 422500 -384.85138 -384.85138 -0.0035606025 -0.00080895448 -0.0044759849 -0.005396868 -384.85138 0 422600 -384.85138 -384.85138 -0.0026847917 0.00080088436 -0.0042989118 -0.0045563476 -384.85138 0 422700 -384.85138 -384.85138 -7.4958043e-07 1.1907331e-05 2.3893961e-06 -1.6545469e-05 -384.85138 0 422800 -384.85138 -384.85138 2.4100624e-08 -1.4571569e-08 7.9914707e-08 6.9587324e-09 -384.85138 0 422898 -384.85138 -384.85138 8.1536077e-09 8.0637721e-09 6.3923758e-09 1.0004675e-08 -384.85138 0 Loop time of 1.94461 on 1 procs for 987 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 = -384.848810372 -384.851376488 -384.851376488 Force two-norm initial, final = 0.550812 1.21058e-11 Force max component initial, final = 0.504364 7.71786e-12 Final line search alpha, max atom move = 1 7.71786e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.621 | 1.621 | 1.621 | 0.0 | 83.36 Neigh | 0.05258 | 0.05258 | 0.05258 | 0.0 | 2.70 Comm | 0.033409 | 0.033409 | 0.033409 | 0.0 | 1.72 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.06 Other | | 0.2364 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 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 : 422898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422898 -384.79857 -384.79857 163.0371 -187.46523 9.6330962 666.94343 -384.79857 0 422900 -384.79879 -384.79879 43.683219 111.93919 103.80648 -84.696016 -384.79879 0 423000 -384.80117 -384.80117 -10.409098 -17.277115 13.763683 -27.713863 -384.80117 0 423100 -384.80118 -384.80118 -3.2112692 -3.1830293 -4.601802 -1.8489764 -384.80118 0 423200 -384.80118 -384.80118 1.4823602 1.0891911 2.2153176 1.1425718 -384.80118 0 423300 -384.80118 -384.80118 -0.014383988 -0.024563148 0.014705845 -0.033294663 -384.80118 0 423400 -384.80118 -384.80118 -0.012100547 0.0065136792 -0.0090624387 -0.033752882 -384.80118 0 423500 -384.80118 -384.80118 -0.0019936239 -0.002866539 -0.0027017009 -0.00041263189 -384.80118 0 423600 -384.80118 -384.80118 -0.00021861185 -0.00020854205 -0.00025221271 -0.0001950808 -384.80118 0 423631 -384.80118 -384.80118 -0.00094416585 -0.00072804126 -0.00074212095 -0.0013623354 -384.80118 0 Loop time of 1.71748 on 1 procs for 733 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 = -384.79857153 -384.801180942 -384.801180942 Force two-norm initial, final = 0.565493 1.32504e-06 Force max component initial, final = 0.514702 1.05113e-06 Final line search alpha, max atom move = 1 1.05113e-06 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4498 | 1.4498 | 1.4498 | 0.0 | 84.41 Neigh | 0.03659 | 0.03659 | 0.03659 | 0.0 | 2.13 Comm | 0.088311 | 0.088311 | 0.088311 | 0.0 | 5.14 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.05 Other | | 0.1418 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423631 -384.75007 -384.75007 170.71044 -168.05516 19.915452 660.27104 -384.75007 0 423700 -384.7525 -384.7525 -1.7323813 -10.924431 2.2073791 3.5199076 -384.7525 0 423800 -384.75253 -384.75253 1.5143391 0.36306871 3.68228 0.49766866 -384.75253 0 423900 -384.75253 -384.75253 -0.0019351485 0.0094894088 -0.20141364 0.18611878 -384.75253 0 424000 -384.75253 -384.75253 -0.38489938 -0.99677454 0.31218658 -0.4701102 -384.75253 0 424100 -384.75253 -384.75253 -0.067865877 -0.13179578 0.0032748773 -0.075076726 -384.75253 0 424200 -384.75253 -384.75253 -0.037542364 -0.076442674 -0.0022992233 -0.033885195 -384.75253 0 424300 -384.75253 -384.75253 -0.012060866 -0.026859936 -0.00048410958 -0.0088385533 -384.75253 0 424337 -384.75253 -384.75253 0.0027514349 0.00015438704 -0.0033044589 0.011404377 -384.75253 0 Loop time of 1.37741 on 1 procs for 706 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 = -384.750066303 -384.75253148 -384.75253148 Force two-norm initial, final = 0.555509 1.19674e-05 Force max component initial, final = 0.50964 8.80107e-06 Final line search alpha, max atom move = 1 8.80107e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1904 | 1.1904 | 1.1904 | 0.0 | 86.42 Neigh | 0.028757 | 0.028757 | 0.028757 | 0.0 | 2.09 Comm | 0.049729 | 0.049729 | 0.049729 | 0.0 | 3.61 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.06 Other | | 0.1076 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 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 : 424337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424337 -384.70607 -384.70607 181.67344 -113.7022 25.902921 632.8196 -384.70607 0 424400 -384.70815 -384.70815 -5.2679542 -33.925766 -28.701686 46.823589 -384.70815 0 424500 -384.7082 -384.7082 12.8987 2.7589758 2.6748035 33.262319 -384.7082 0 424600 -384.70821 -384.70821 1.7529299 0.063443713 -0.084112095 5.2794581 -384.70821 0 424700 -384.70821 -384.70821 -0.61681938 -2.0995549 0.29282888 -0.043732081 -384.70821 0 424800 -384.70821 -384.70821 -0.10310577 -0.35151707 -0.17442335 0.2166231 -384.70821 0 424900 -384.70821 -384.70821 0.2858731 0.17454029 0.11767432 0.5654047 -384.70821 0 425000 -384.70821 -384.70821 0.02838811 -0.0029036258 0.013718574 0.074349383 -384.70821 0 425100 -384.70821 -384.70821 0.00011732639 -0.0041208175 0.0042281144 0.0002446822 -384.70821 0 425200 -384.70821 -384.70821 0.00018828642 -0.00052597672 0.00035476934 0.00073606665 -384.70821 0 425300 -384.70821 -384.70821 -6.9072385e-05 -5.5139082e-05 -1.7320391e-05 -0.00013475768 -384.70821 0 425400 -384.70821 -384.70821 8.4800193e-07 8.4195651e-07 9.1061922e-07 7.9143007e-07 -384.70821 0 425500 -384.70821 -384.70821 -1.1923481e-07 -1.1922536e-07 -1.2960073e-07 -1.0887835e-07 -384.70821 0 425524 -384.70821 -384.70821 -8.8614557e-09 -3.0740279e-09 -1.1754812e-08 -1.1755527e-08 -384.70821 0 Loop time of 2.13665 on 1 procs for 1187 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.70607038 -384.708210046 -384.708210046 Force two-norm initial, final = 0.523585 1.78785e-11 Force max component initial, final = 0.48855 9.07666e-12 Final line search alpha, max atom move = 1 9.07666e-12 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6879 | 1.6879 | 1.6879 | 0.0 | 79.00 Neigh | 0.157 | 0.157 | 0.157 | 0.0 | 7.35 Comm | 0.057847 | 0.057847 | 0.057847 | 0.0 | 2.71 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0011947 | 0.0011947 | 0.0011947 | 0.0 | 0.06 Other | | 0.2325 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 232 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425524 -384.6685 -384.6685 187.52002 -48.774427 27.404473 583.93003 -384.6685 0 425600 -384.67023 -384.67023 -12.259587 -12.591994 -9.9328947 -14.253871 -384.67023 0 425700 -384.67023 -384.67023 5.7056646 2.055567 5.8298274 9.2315994 -384.67023 0 425800 -384.67024 -384.67024 0.71617401 0.90324771 0.24061719 1.0046571 -384.67024 0 425900 -384.67024 -384.67024 -0.11612305 -0.0086671364 -0.23646547 -0.10323655 -384.67024 0 426000 -384.67024 -384.67024 0.012136998 0.0072769836 0.013554173 0.015579838 -384.67024 0 426100 -384.67024 -384.67024 0.0019001558 0.0067931834 -0.009610282 0.008517566 -384.67024 0 426200 -384.67024 -384.67024 0.000258926 0.00050782388 3.6889389e-05 0.00023206473 -384.67024 0 426300 -384.67024 -384.67024 -7.3597186e-08 -2.2464836e-08 -8.5025247e-09 -1.898242e-07 -384.67024 0 426377 -384.67024 -384.67024 -9.2573415e-09 -1.4135524e-08 -1.2536832e-08 -1.099669e-09 -384.67024 0 Loop time of 1.02369 on 1 procs for 853 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 = -384.668496644 -384.670235267 -384.670235267 Force two-norm initial, final = 0.475999 1.94162e-11 Force max component initial, final = 0.450897 1.09185e-11 Final line search alpha, max atom move = 1 1.09185e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87834 | 0.87834 | 0.87834 | 0.0 | 85.80 Neigh | 0.024618 | 0.024618 | 0.024618 | 0.0 | 2.40 Comm | 0.026796 | 0.026796 | 0.026796 | 0.0 | 2.62 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.08 Other | | 0.09294 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 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 : 426377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426377 -384.63846 -384.63846 164.92912 -15.124493 17.906698 492.00516 -384.63846 0 426400 -384.63957 -384.63957 -52.295911 -2.5015728 -102.3075 -52.07866 -384.63957 0 426500 -384.63966 -384.63966 7.4792917 1.2888044 -1.3947488 22.54382 -384.63966 0 426600 -384.63966 -384.63966 1.9362626 0.12232343 -0.33609763 6.022562 -384.63966 0 426700 -384.63966 -384.63966 0.31447512 -0.19627258 -0.16803247 1.3077304 -384.63966 0 426800 -384.63967 -384.63967 -0.69989285 -0.89917019 -0.075171178 -1.1253372 -384.63967 0 426900 -384.63967 -384.63967 -0.0088046709 0.13419456 -0.19355955 0.03295098 -384.63967 0 427000 -384.63967 -384.63967 0.090336388 0.069204635 0.14244256 0.059361968 -384.63967 0 427100 -384.63967 -384.63967 0.012460545 0.014398978 0.036472402 -0.013489745 -384.63967 0 427200 -384.63967 -384.63967 -0.00045127216 -0.00029396911 -0.00066031542 -0.00039953196 -384.63967 0 427242 -384.63967 -384.63967 -3.9602449e-07 -4.172034e-07 -2.4750534e-06 1.7041833e-06 -384.63967 0 Loop time of 1.78959 on 1 procs for 865 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.638462581 -384.639665134 -384.639665134 Force two-norm initial, final = 0.398392 9.08574e-09 Force max component initial, final = 0.380001 2.414e-09 Final line search alpha, max atom move = 1 2.414e-09 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4967 | 1.4967 | 1.4967 | 0.0 | 83.63 Neigh | 0.065615 | 0.065615 | 0.065615 | 0.0 | 3.67 Comm | 0.038784 | 0.038784 | 0.038784 | 0.0 | 2.17 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.05 Other | | 0.1874 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 110 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427242 -384.61611 -384.61611 125.7856 -20.163755 8.7712327 388.74931 -384.61611 0 427300 -384.61677 -384.61677 21.957951 36.206961 37.137626 -7.4707356 -384.61677 0 427400 -384.61679 -384.61679 -1.7205986 -0.11519954 -0.39627634 -4.6503201 -384.61679 0 427500 -384.61679 -384.61679 -0.15769104 -0.022639754 -0.21576999 -0.23466338 -384.61679 0 427600 -384.61679 -384.61679 -0.013359755 -0.05438968 -0.0123144 0.026624815 -384.61679 0 427700 -384.61679 -384.61679 -0.0058036505 -0.0086491387 -0.0058450409 -0.0029167718 -384.61679 0 427800 -384.61679 -384.61679 -4.555086e-05 -0.00010380095 -3.5748989e-05 2.8973603e-06 -384.61679 0 427900 -384.61679 -384.61679 -2.3241573e-06 -1.9895455e-07 -2.2198227e-06 -4.5536946e-06 -384.61679 0 428000 -384.61679 -384.61679 -7.0328691e-09 1.0728475e-08 -3.4664613e-08 2.8375309e-09 -384.61679 0 428010 -384.61679 -384.61679 -4.2398408e-09 -1.6641979e-08 -1.0670625e-09 4.9895194e-09 -384.61679 0 Loop time of 1.19271 on 1 procs for 768 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 = -384.616109242 -384.616791535 -384.616791535 Force two-norm initial, final = 0.313459 1.73974e-11 Force max component initial, final = 0.300308 1.28583e-11 Final line search alpha, max atom move = 1 1.28583e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97657 | 0.97657 | 0.97657 | 0.0 | 81.88 Neigh | 0.070047 | 0.070047 | 0.070047 | 0.0 | 5.87 Comm | 0.057154 | 0.057154 | 0.057154 | 0.0 | 4.79 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.07 Other | | 0.08797 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428010 -384.60155 -384.60155 75.391221 -37.255106 -0.37088389 263.79965 -384.60155 0 428100 -384.60185 -384.60185 4.8049351 2.6687501 2.4747022 9.271353 -384.60185 0 428200 -384.60185 -384.60185 2.0400675 0.21958986 0.18342142 5.7171912 -384.60185 0 428300 -384.60185 -384.60185 0.43862795 -0.09988469 -0.12051218 1.5362807 -384.60185 0 428400 -384.60185 -384.60185 -0.76361552 -0.41666774 -1.867095 -0.0070838026 -384.60185 0 428500 -384.60185 -384.60185 0.017061559 0.044588527 0.02150573 -0.014909579 -384.60185 0 428600 -384.60185 -384.60185 0.00067479803 -0.00097585655 0.00060501742 0.0023952332 -384.60185 0 428700 -384.60185 -384.60185 0.00017082504 2.1800688e-05 0.0018078504 -0.001317176 -384.60185 0 428800 -384.60185 -384.60185 9.6658638e-08 1.3979594e-07 6.6485848e-08 8.3694124e-08 -384.60185 0 428900 -384.60185 -384.60185 -4.8046386e-09 -1.4178726e-09 -2.2418738e-08 9.422695e-09 -384.60185 0 428964 -384.60185 -384.60185 -1.0573786e-08 -2.3053135e-08 -5.3745434e-09 -3.2936793e-09 -384.60185 0 Loop time of 1.17426 on 1 procs for 954 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 = -384.601551032 -384.601854812 -384.601854812 Force two-norm initial, final = 0.212907 1.86009e-11 Force max component initial, final = 0.203815 1.78137e-11 Final line search alpha, max atom move = 1 1.78137e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0056 | 1.0056 | 1.0056 | 0.0 | 85.64 Neigh | 0.033257 | 0.033257 | 0.033257 | 0.0 | 2.83 Comm | 0.031184 | 0.031184 | 0.031184 | 0.0 | 2.66 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.08 Other | | 0.103 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428964 -384.59512 -384.59512 49.198221 -13.183167 1.62361 159.15422 -384.59512 0 429000 -384.59519 -384.59519 -2.5403909 -4.2816459 7.941435 -11.280962 -384.59519 0 429100 -384.5952 -384.5952 -3.5742219 -5.3405831 -5.9917031 0.60962042 -384.5952 0 429200 -384.5952 -384.5952 -2.4877136 -3.1555347 -3.3717021 -0.93590395 -384.5952 0 429300 -384.5952 -384.5952 0.28995492 0.022891369 -0.12374728 0.97072066 -384.5952 0 429400 -384.5952 -384.5952 -0.083989718 -0.1308635 -0.12441159 0.0033059357 -384.5952 0 429500 -384.5952 -384.5952 -0.097909629 -0.10208539 -0.15728506 -0.034358443 -384.5952 0 429600 -384.5952 -384.5952 -0.036048221 -0.055183914 -0.080826517 0.027865769 -384.5952 0 429700 -384.5952 -384.5952 0.028591891 0.065321436 -0.033972393 0.05442663 -384.5952 0 429800 -384.5952 -384.5952 6.189827e-05 -0.00011003887 0.00038216486 -8.6431182e-05 -384.5952 0 429900 -384.5952 -384.5952 6.6124749e-05 5.9595001e-05 7.4160856e-05 6.461839e-05 -384.5952 0 430000 -384.5952 -384.5952 2.1845057e-06 1.4279135e-05 -1.8721865e-05 1.0996247e-05 -384.5952 0 430100 -384.5952 -384.5952 8.0659549e-10 1.3754891e-08 -2.4019613e-10 -1.1094908e-08 -384.5952 0 430157 -384.5952 -384.5952 2.7275261e-08 1.2222998e-08 4.4803933e-08 2.4798852e-08 -384.5952 0 Loop time of 1.43939 on 1 procs for 1193 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 = -384.595118195 -384.595203822 -384.595203822 Force two-norm initial, final = 0.126246 4.12631e-11 Force max component initial, final = 0.122977 3.46221e-11 Final line search alpha, max atom move = 1 3.46221e-11 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2426 | 1.2426 | 1.2426 | 0.0 | 86.33 Neigh | 0.023384 | 0.023384 | 0.023384 | 0.0 | 1.62 Comm | 0.04763 | 0.04763 | 0.04763 | 0.0 | 3.31 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.0013268 | 0.0013268 | 0.0013268 | 0.0 | 0.09 Other | | 0.1243 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 50 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 : 430157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430157 -384.59701 -384.59701 32.328008 40.561398 7.7720416 48.650583 -384.59701 0 430200 -384.59702 -384.59702 -1.0174655 -1.0880645 -0.79821058 -1.1661214 -384.59702 0 430300 -384.59702 -384.59702 -0.57330965 0.020366476 -0.81142749 -0.92886793 -384.59702 0 430400 -384.59702 -384.59702 -0.48483256 -0.85426796 -0.41226335 -0.18796638 -384.59702 0 430500 -384.59702 -384.59702 -0.13198632 -0.21993198 -0.18295326 0.0069262769 -384.59702 0 430600 -384.59702 -384.59702 -0.05902773 0.15862338 -0.18017493 -0.15553164 -384.59702 0 430700 -384.59702 -384.59702 -0.014625117 0.037608771 -0.035611916 -0.045872207 -384.59702 0 430800 -384.59702 -384.59702 0.00023321675 0.0027757832 0.0006543925 -0.0027305254 -384.59702 0 430900 -384.59702 -384.59702 3.3673022e-06 -6.6405498e-05 -2.1556137e-05 9.8063542e-05 -384.59702 0 431000 -384.59702 -384.59702 -1.0829441e-07 -1.3658025e-07 -1.9098569e-07 2.6826955e-09 -384.59702 0 431032 -384.59702 -384.59702 1.8182237e-09 1.8033767e-09 1.9056578e-09 1.7456366e-09 -384.59702 0 Loop time of 1.69139 on 1 procs for 875 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 = -384.597012948 -384.597022789 -384.597022789 Force two-norm initial, final = 0.0501837 2.88416e-12 Force max component initial, final = 0.0375941 1.47264e-12 Final line search alpha, max atom move = 1 1.47264e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4954 | 1.4954 | 1.4954 | 0.0 | 88.41 Neigh | 0.0038061 | 0.0038061 | 0.0038061 | 0.0 | 0.23 Comm | 0.044298 | 0.044298 | 0.044298 | 0.0 | 2.62 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.06 Other | | 0.1467 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431032 -384.607 -384.607 2.6521735 71.611959 11.332286 -74.987724 -384.607 0 431100 -384.60708 -384.60708 0.36993773 0.96095891 1.2021611 -1.0533068 -384.60708 0 431200 -384.60708 -384.60708 -0.28601471 0.0035669115 0.66356791 -1.5251789 -384.60708 0 431300 -384.60708 -384.60708 0.17657818 0.550761 -0.23295514 0.21192867 -384.60708 0 431400 -384.60708 -384.60708 -0.018008827 0.00065174018 -0.015318328 -0.039359894 -384.60708 0 431500 -384.60708 -384.60708 0.030476112 0.036110704 0.039604075 0.015713557 -384.60708 0 431600 -384.60708 -384.60708 0.00091827735 0.0062294658 -0.0053401775 0.0018655438 -384.60708 0 431651 -384.60708 -384.60708 -0.00067961815 -0.00041002247 -0.0030909808 0.0014621488 -384.60708 0 Loop time of 1.35464 on 1 procs for 619 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 = -384.607001205 -384.607080309 -384.607080309 Force two-norm initial, final = 0.0868045 2.80017e-06 Force max component initial, final = 0.0579476 2.38858e-06 Final line search alpha, max atom move = 1 2.38858e-06 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1611 | 1.1611 | 1.1611 | 0.0 | 85.71 Neigh | 0.017142 | 0.017142 | 0.017142 | 0.0 | 1.27 Comm | 0.052146 | 0.052146 | 0.052146 | 0.0 | 3.85 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.05 Other | | 0.1235 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431651 -384.62461 -384.62461 -56.779365 49.886963 5.8774229 -226.10248 -384.62461 0 431700 -384.62495 -384.62495 1.6264964 3.5777627 2.8235429 -1.5218163 -384.62495 0 431800 -384.62495 -384.62495 0.13882791 0.94116771 -0.2841815 -0.24050249 -384.62495 0 431900 -384.62495 -384.62495 -1.4195382 -1.8200063 -1.3344275 -1.1041809 -384.62495 0 432000 -384.62495 -384.62495 -0.042822399 -0.09038971 -0.069775174 0.031697687 -384.62495 0 432100 -384.62495 -384.62495 -0.0015228213 0.0011705642 -0.0039102741 -0.001828754 -384.62495 0 432200 -384.62495 -384.62495 -0.00063224352 -0.00070133207 -0.00053248754 -0.00066291094 -384.62495 0 432300 -384.62495 -384.62495 -9.4793228e-06 -7.7690705e-06 -1.0370826e-05 -1.0298072e-05 -384.62495 0 432400 -384.62495 -384.62495 1.2798309e-08 1.1274606e-08 1.9039993e-08 8.080327e-09 -384.62495 0 432442 -384.62495 -384.62495 -1.7119308e-09 2.4994469e-08 1.1042695e-08 -4.1172957e-08 -384.62495 0 Loop time of 1.76009 on 1 procs for 791 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 = -384.624605418 -384.624954337 -384.624954337 Force two-norm initial, final = 0.190045 3.86766e-11 Force max component initial, final = 0.174721 3.1818e-11 Final line search alpha, max atom move = 1 3.1818e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5418 | 1.5418 | 1.5418 | 0.0 | 87.60 Neigh | 0.027292 | 0.027292 | 0.027292 | 0.0 | 1.55 Comm | 0.026887 | 0.026887 | 0.026887 | 0.0 | 1.53 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.05 Other | | 0.1631 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 432442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432442 -384.64968 -384.64968 -123.98268 13.694389 -6.1756756 -379.46674 -384.64968 0 432500 -384.65049 -384.65049 10.973237 19.430959 14.513065 -1.0243118 -384.65049 0 432600 -384.65052 -384.65052 -0.022775148 2.2885319 2.8141816 -5.1710389 -384.65052 0 432700 -384.65052 -384.65052 0.10575423 1.5112314 0.40734321 -1.6013119 -384.65052 0 432800 -384.65052 -384.65052 0.066570409 0.054320222 0.074970599 0.070420405 -384.65052 0 432900 -384.65052 -384.65052 0.0057778941 0.020749294 -0.0040807173 0.00066510529 -384.65052 0 433000 -384.65052 -384.65052 -0.0014929029 0.0048117896 -0.0070390517 -0.0022514467 -384.65052 0 433100 -384.65052 -384.65052 -7.9768628e-05 -0.0016140164 0.00034162525 0.0010330853 -384.65052 0 433200 -384.65052 -384.65052 -9.7159667e-06 -2.0230754e-05 4.5467703e-07 -9.3718227e-06 -384.65052 0 433229 -384.65052 -384.65052 3.3438896e-08 -3.1683067e-08 1.0185921e-07 3.0140545e-08 -384.65052 0 Loop time of 1.38651 on 1 procs for 787 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 = -384.649678847 -384.650519933 -384.650519933 Force two-norm initial, final = 0.308432 1.07777e-10 Force max component initial, final = 0.293207 7.86897e-11 Final line search alpha, max atom move = 1 7.86897e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1463 | 1.1463 | 1.1463 | 0.0 | 82.67 Neigh | 0.075385 | 0.075385 | 0.075385 | 0.0 | 5.44 Comm | 0.043299 | 0.043299 | 0.043299 | 0.0 | 3.12 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.07 Other | | 0.1204 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 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 : 433229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433229 -384.6825 -384.6825 -171.23493 11.464183 -19.299653 -505.86931 -384.6825 0 433300 -384.68385 -384.68385 -3.2474166 -6.3249728 -8.8925983 5.4753212 -384.68385 0 433400 -384.68389 -384.68389 -8.4817115 -14.844624 -15.708636 5.108125 -384.68389 0 433500 -384.6839 -384.6839 -2.6765867 -4.4577322 -4.4847083 0.91268039 -384.6839 0 433600 -384.6839 -384.6839 -0.32238689 -0.68713544 -0.4369017 0.15687648 -384.6839 0 433700 -384.6839 -384.6839 -0.27496125 -0.35607879 -0.20096389 -0.26784107 -384.6839 0 433800 -384.6839 -384.6839 -0.22976848 -0.10694258 -0.48922613 -0.093136748 -384.6839 0 433900 -384.6839 -384.6839 -0.13087687 -0.10267104 -0.17897902 -0.11098055 -384.6839 0 434000 -384.6839 -384.6839 0.38677308 0.52044021 0.17347483 0.46640421 -384.6839 0 434100 -384.6839 -384.6839 0.040122661 -0.041010562 -0.022443373 0.18382192 -384.6839 0 434200 -384.6839 -384.6839 -0.021600947 -0.036112482 0.019030268 -0.047720626 -384.6839 0 434300 -384.6839 -384.6839 0.0017314876 0.00034674439 0.0035087781 0.0013389402 -384.6839 0 434400 -384.6839 -384.6839 0.00029982452 0.00026796319 0.00024502001 0.00038649035 -384.6839 0 434500 -384.6839 -384.6839 1.1350622e-07 7.6130127e-07 1.5555092e-06 -1.9762918e-06 -384.6839 0 434600 -384.6839 -384.6839 -7.6227928e-08 -9.2753287e-08 -9.2136185e-08 -4.3794311e-08 -384.6839 0 434642 -384.6839 -384.6839 -1.2958279e-09 -5.2392042e-09 -2.7083862e-09 4.0601066e-09 -384.6839 0 Loop time of 2.11049 on 1 procs for 1413 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 = -384.682501395 -384.683904052 -384.683904052 Force two-norm initial, final = 0.40961 7.90213e-12 Force max component initial, final = 0.390811 4.04651e-12 Final line search alpha, max atom move = 1 4.04651e-12 Iterations, force evaluations = 1413 2826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6304 | 1.6304 | 1.6304 | 0.0 | 77.25 Neigh | 0.19512 | 0.19512 | 0.19512 | 0.0 | 9.25 Comm | 0.089319 | 0.089319 | 0.089319 | 0.0 | 4.23 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.01 Modify | 0.0015934 | 0.0015934 | 0.0015934 | 0.0 | 0.08 Other | | 0.1938 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 194 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434642 -384.72286 -384.72286 -187.30073 54.279033 -22.772775 -593.40845 -384.72286 0 434700 -384.72478 -384.72478 -50.334942 -30.784864 -25.341983 -94.87798 -384.72478 0 434800 -384.72484 -384.72484 -18.635325 -10.791372 -9.7492142 -35.365389 -384.72484 0 434900 -384.72486 -384.72486 -4.1791965 -1.9074379 -1.6639526 -8.9661991 -384.72486 0 435000 -384.72486 -384.72486 3.3924776 0.34932322 7.4263553 2.4017542 -384.72486 0 435100 -384.72486 -384.72486 -0.83454062 -1.0307485 -1.0542252 -0.4186482 -384.72486 0 435200 -384.72486 -384.72486 -0.30954746 -0.16842414 -0.53817328 -0.22204496 -384.72486 0 435300 -384.72486 -384.72486 -0.28938251 -0.27286844 -0.083179286 -0.51209981 -384.72486 0 435400 -384.72486 -384.72486 -0.034874656 -0.071747886 0.016081545 -0.048957628 -384.72486 0 435500 -384.72486 -384.72486 -0.0025332104 -0.0043468884 0.00016995379 -0.0034226966 -384.72486 0 435600 -384.72486 -384.72486 -0.00045427667 -0.00081087258 -2.324274e-05 -0.00052871467 -384.72486 0 435700 -384.72486 -384.72486 9.0958123e-07 -7.0021103e-05 -0.00014409279 0.00021684264 -384.72486 0 435800 -384.72486 -384.72486 -6.9094265e-09 -3.3149712e-08 -1.5938674e-07 1.7180817e-07 -384.72486 0 435833 -384.72486 -384.72486 -2.1405463e-08 -1.6572383e-08 -2.4673041e-08 -2.2970964e-08 -384.72486 0 Loop time of 1.93382 on 1 procs for 1191 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 = -384.722864884 -384.724861024 -384.724861024 Force two-norm initial, final = 0.482162 3.35862e-11 Force max component initial, final = 0.458344 1.90524e-11 Final line search alpha, max atom move = 1 1.90524e-11 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5375 | 1.5375 | 1.5375 | 0.0 | 79.50 Neigh | 0.17375 | 0.17375 | 0.17375 | 0.0 | 8.98 Comm | 0.08139 | 0.08139 | 0.08139 | 0.0 | 4.21 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.0014219 | 0.0014219 | 0.0014219 | 0.0 | 0.07 Other | | 0.1395 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 212 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435833 -384.76971 -384.76971 -188.38336 107.05281 -21.785697 -650.4172 -384.76971 0 435900 -384.77202 -384.77202 2.1113691 0.71304488 11.15824 -5.5371779 -384.77202 0 436000 -384.7721 -384.7721 -1.8212551 1.702864 -4.4559882 -2.710641 -384.7721 0 436100 -384.7721 -384.7721 -0.3344538 -0.10234062 -0.75948515 -0.14153563 -384.7721 0 436200 -384.7721 -384.7721 -0.26239771 -1.6772479 0.67488186 0.21517291 -384.7721 0 436300 -384.7721 -384.7721 0.081408833 0.028206277 0.20985899 0.0061612299 -384.7721 0 436400 -384.7721 -384.7721 0.0061125535 0.012949531 0.005812579 -0.00042444994 -384.7721 0 436474 -384.7721 -384.7721 0.006607002 -0.0027909802 0.013640152 0.0089718336 -384.7721 0 Loop time of 1.03502 on 1 procs for 641 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 = -384.769705008 -384.772098778 -384.772098778 Force two-norm initial, final = 0.533505 1.50555e-05 Force max component initial, final = 0.502254 1.05306e-05 Final line search alpha, max atom move = 1 1.05306e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86383 | 0.86383 | 0.86383 | 0.0 | 83.46 Neigh | 0.047508 | 0.047508 | 0.047508 | 0.0 | 4.59 Comm | 0.023707 | 0.023707 | 0.023707 | 0.0 | 2.29 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.07 Other | | 0.09914 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436474 -384.82069 -384.82069 -179.37724 144.27164 -15.13385 -667.26952 -384.82069 0 436500 -384.82309 -384.82309 -5.9859512 -29.300918 10.08465 1.2584142 -384.82309 0 436600 -384.82332 -384.82332 -1.1633414 5.5227523 0.44494152 -9.457718 -384.82332 0 436700 -384.82333 -384.82333 -1.056388 -1.0731285 0.28260551 -2.3786411 -384.82333 0 436800 -384.82333 -384.82333 1.0286692 1.7147273 1.310313 0.060967207 -384.82333 0 436900 -384.82333 -384.82333 0.10435993 0.12784353 0.10751157 0.07772469 -384.82333 0 437000 -384.82333 -384.82333 0.12076209 0.24181624 0.082687267 0.037782772 -384.82333 0 437100 -384.82333 -384.82333 0.051359638 0.060611227 -0.0086784703 0.10214616 -384.82333 0 437200 -384.82333 -384.82333 0.0022956447 0.00071468007 0.0029026322 0.0032696218 -384.82333 0 437300 -384.82333 -384.82333 0.0021396084 0.0034001246 0.0012971186 0.0017215819 -384.82333 0 437400 -384.82333 -384.82333 7.9693992e-05 2.3460445e-05 8.6925139e-05 0.00012869639 -384.82333 0 437443 -384.82333 -384.82333 -3.5653678e-06 -4.1008022e-06 -1.9003066e-06 -4.6949947e-06 -384.82333 0 Loop time of 1.48573 on 1 procs for 969 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 = -384.820690978 -384.823330916 -384.823330916 Force two-norm initial, final = 0.552774 6.45283e-09 Force max component initial, final = 0.515149 3.62541e-09 Final line search alpha, max atom move = 1 3.62541e-09 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2521 | 1.2521 | 1.2521 | 0.0 | 84.28 Neigh | 0.073822 | 0.073822 | 0.073822 | 0.0 | 4.97 Comm | 0.036333 | 0.036333 | 0.036333 | 0.0 | 2.45 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.07 Other | | 0.1221 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 114 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437443 -384.87288 -384.87288 -178.06083 148.07057 -13.884504 -668.36856 -384.87288 0 437500 -384.87549 -384.87549 11.84917 13.819111 14.627987 7.1004114 -384.87549 0 437600 -384.87558 -384.87558 0.66743142 0.65220423 0.58819448 0.76189553 -384.87558 0 437700 -384.87558 -384.87558 -1.6612266 -1.534281 -1.9800133 -1.4693855 -384.87558 0 437800 -384.87558 -384.87558 1.6362551 0.99244193 1.7336723 2.1826512 -384.87558 0 437900 -384.87558 -384.87558 -0.031393111 -0.02035682 -0.053859539 -0.019962973 -384.87558 0 438000 -384.87558 -384.87558 0.00095043286 -0.001497746 0.0014904967 0.0028585478 -384.87558 0 438100 -384.87558 -384.87558 -0.0033536685 -0.004257926 -0.0013065025 -0.004496577 -384.87558 0 438200 -384.87558 -384.87558 -8.0814048e-07 3.8975155e-05 2.2810924e-05 -6.42105e-05 -384.87558 0 438300 -384.87558 -384.87558 -3.2025077e-09 -4.3823308e-10 -2.2133406e-08 1.2964116e-08 -384.87558 0 438350 -384.87558 -384.87558 9.4075697e-09 1.3165033e-08 1.0257298e-08 4.8003775e-09 -384.87558 0 Loop time of 1.93154 on 1 procs for 907 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 = -384.872882052 -384.875576005 -384.875576005 Force two-norm initial, final = 0.554467 2.03249e-11 Force max component initial, final = 0.515882 1.01567e-11 Final line search alpha, max atom move = 1 1.01567e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6603 | 1.6603 | 1.6603 | 0.0 | 85.96 Neigh | 0.038436 | 0.038436 | 0.038436 | 0.0 | 1.99 Comm | 0.032893 | 0.032893 | 0.032893 | 0.0 | 1.70 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 0.05 Other | | 0.1986 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438350 -384.92297 -384.92297 -179.46422 122.10362 -17.949929 -642.54634 -384.92297 0 438400 -384.92544 -384.92544 -24.800096 -13.280437 -43.85531 -17.26454 -384.92544 0 438500 -384.92549 -384.92549 -2.5945346 -1.6601571 -4.35957 -1.7638767 -384.92549 0 438600 -384.92549 -384.92549 -0.083337292 -0.14648783 -0.073062503 -0.030461538 -384.92549 0 438700 -384.92549 -384.92549 0.11371065 0.11677984 0.09372609 0.13062602 -384.92549 0 438800 -384.92549 -384.92549 0.00093630242 0.0014283811 0.0085774208 -0.0071968946 -384.92549 0 438819 -384.92549 -384.92549 -0.0075215571 -0.0073892891 -0.0082286849 -0.0069466975 -384.92549 0 Loop time of 1.09613 on 1 procs for 469 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.922965344 -384.925490268 -384.925490268 Force two-norm initial, final = 0.529828 1.18855e-05 Force max component initial, final = 0.495845 6.34878e-06 Final line search alpha, max atom move = 1 6.34878e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89335 | 0.89335 | 0.89335 | 0.0 | 81.50 Neigh | 0.065081 | 0.065081 | 0.065081 | 0.0 | 5.94 Comm | 0.047372 | 0.047372 | 0.047372 | 0.0 | 4.32 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.05 Other | | 0.08966 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 Neighbor list builds = 70 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 : 438819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438819 -384.96732 -384.96732 -175.29468 73.916384 -23.814946 -575.98548 -384.96732 0 438900 -384.96928 -384.96928 -4.1520373 -20.764308 2.507042 5.801154 -384.96928 0 439000 -384.9693 -384.9693 1.3769149 3.504705 -4.4128096 5.0388493 -384.9693 0 439100 -384.9693 -384.9693 0.19952323 0.18636476 -0.30668039 0.71888531 -384.9693 0 439200 -384.9693 -384.9693 0.12809756 -0.41040734 0.23220105 0.56249897 -384.9693 0 439300 -384.9693 -384.9693 -0.068255188 -0.093405719 -0.1358607 0.024500854 -384.9693 0 439400 -384.9693 -384.9693 -0.0020316049 0.026810069 -0.048838524 0.015933641 -384.9693 0 439500 -384.9693 -384.9693 0.0059497911 0.011039151 0.0033433536 0.0034668688 -384.9693 0 439600 -384.9693 -384.9693 -6.3382672e-06 2.9905299e-05 -5.8298447e-05 9.3783468e-06 -384.9693 0 439636 -384.9693 -384.9693 -9.7009431e-06 6.9930006e-05 -4.9253306e-05 -4.9779529e-05 -384.9693 0 Loop time of 1.62938 on 1 procs for 817 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 = -384.967320012 -384.969303975 -384.969303975 Force two-norm initial, final = 0.470416 1.91106e-07 Force max component initial, final = 0.444387 5.4511e-08 Final line search alpha, max atom move = 1 5.4511e-08 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4089 | 1.4089 | 1.4089 | 0.0 | 86.47 Neigh | 0.042565 | 0.042565 | 0.042565 | 0.0 | 2.61 Comm | 0.040686 | 0.040686 | 0.040686 | 0.0 | 2.50 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.05 Other | | 0.1361 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439636 -385.00178 -385.00178 -145.74176 22.153184 -19.324856 -440.05361 -385.00178 0 439700 -385.00288 -385.00288 -3.2704681 -11.97105 0.60903574 1.5506096 -385.00288 0 439800 -385.00292 -385.00292 2.0282739 6.2995224 -4.2453538 4.0306533 -385.00292 0 439900 -385.00292 -385.00292 -1.0344538 -1.0560295 -0.1069627 -1.9403691 -385.00292 0 440000 -385.00292 -385.00292 -0.48482338 -0.77795719 -0.50450464 -0.17200831 -385.00292 0 440100 -385.00292 -385.00292 0.0541278 0.0015205145 0.036527481 0.12433541 -385.00292 0 440200 -385.00292 -385.00292 -0.065120227 -0.068670987 -0.001191939 -0.12549776 -385.00292 0 440300 -385.00292 -385.00292 0.0012086298 0.0020649658 -0.0031193644 0.004680288 -385.00292 0 440338 -385.00292 -385.00292 -0.0067420565 -0.0051139486 -0.0097463065 -0.0053659143 -385.00292 0 Loop time of 1.62469 on 1 procs for 702 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 = -385.001780534 -385.002922424 -385.002922424 Force two-norm initial, final = 0.356787 1.02937e-05 Force max component initial, final = 0.339444 7.51687e-06 Final line search alpha, max atom move = 1 7.51687e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3934 | 1.3934 | 1.3934 | 0.0 | 85.77 Neigh | 0.077059 | 0.077059 | 0.077059 | 0.0 | 4.74 Comm | 0.052844 | 0.052844 | 0.052844 | 0.0 | 3.25 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.05 Other | | 0.1004 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440338 -385.02221 -385.02221 -97.829793 -33.621701 -5.7879918 -254.07969 -385.02221 0 440400 -385.02257 -385.02257 0.57022972 9.3217288 -3.8906211 -3.7204185 -385.02257 0 440500 -385.02258 -385.02258 5.4647338 2.5969384 5.9924404 7.8048227 -385.02258 0 440600 -385.02259 -385.02259 -0.49880058 -0.63040791 0.16172954 -1.0277234 -385.02259 0 440700 -385.02259 -385.02259 0.014208838 0.01429463 0.014348001 0.013983884 -385.02259 0 440800 -385.02259 -385.02259 0.001348738 0.00098928911 0.0020331888 0.0010237361 -385.02259 0 440900 -385.02259 -385.02259 9.5335216e-07 -1.392516e-06 1.9250272e-06 2.3275453e-06 -385.02259 0 440986 -385.02259 -385.02259 -2.0960885e-08 -3.0527594e-08 -1.9002149e-08 -1.3352911e-08 -385.02259 0 Loop time of 1.44032 on 1 procs for 648 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 = -385.022211788 -385.022585403 -385.022585403 Force two-norm initial, final = 0.207232 3.08964e-11 Force max component initial, final = 0.19596 2.35412e-11 Final line search alpha, max atom move = 1 2.35412e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2572 | 1.2572 | 1.2572 | 0.0 | 87.29 Neigh | 0.028259 | 0.028259 | 0.028259 | 0.0 | 1.96 Comm | 0.021351 | 0.021351 | 0.021351 | 0.0 | 1.48 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.05 Other | | 0.1327 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22458 ave 22458 max 22458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22458 Ave neighs/atom = 193.603 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 : 440986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440986 -385.02618 -385.02618 -35.503828 -88.408022 14.381355 -32.484818 -385.02618 0 441000 -385.02621 -385.02621 -1.568341 -11.957199 14.495243 -7.2430672 -385.02621 0 441100 -385.02621 -385.02621 2.9093748 0.89406263 1.3529897 6.481072 -385.02621 0 441200 -385.02622 -385.02622 -0.81875455 0.86142812 -2.2400195 -1.0776722 -385.02622 0 441300 -385.02622 -385.02622 -0.021296958 0.064019988 -0.079314038 -0.048596825 -385.02622 0 441400 -385.02622 -385.02622 -0.0082651998 -0.018816172 -0.012822819 0.0068433915 -385.02622 0 441500 -385.02622 -385.02622 0.0036421159 0.005318333 -0.0021597547 0.0077677694 -385.02622 0 441600 -385.02622 -385.02622 -0.00035420088 -0.00054031328 -0.00062383873 0.00010154936 -385.02622 0 441700 -385.02622 -385.02622 2.0587746e-05 3.1944931e-05 -0.00013267523 0.00016249354 -385.02622 0 441800 -385.02622 -385.02622 -3.023606e-09 -3.853672e-09 -3.459658e-09 -1.757488e-09 -385.02622 0 441825 -385.02622 -385.02622 -1.0827172e-08 -9.5391596e-09 -1.1184879e-08 -1.1757477e-08 -385.02622 0 Loop time of 1.32531 on 1 procs for 839 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 = -385.026183902 -385.026215432 -385.026215432 Force two-norm initial, final = 0.0753152 1.72609e-11 Force max component initial, final = 0.0681786 9.06686e-12 Final line search alpha, max atom move = 1 9.06686e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1821 | 1.1821 | 1.1821 | 0.0 | 89.20 Neigh | 0.0029376 | 0.0029376 | 0.0029376 | 0.0 | 0.22 Comm | 0.050314 | 0.050314 | 0.050314 | 0.0 | 3.80 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.07 Other | | 0.08887 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 441825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441825 -385.01399 -385.01399 26.982417 -138.35568 36.099781 183.20315 -385.01399 0 441900 -385.01423 -385.01423 2.4109091 4.3886734 6.0990144 -3.2549604 -385.01423 0 442000 -385.01423 -385.01423 -1.3297025 -0.80674087 -1.2931296 -1.8892371 -385.01423 0 442100 -385.01423 -385.01423 -0.57882139 -0.095730178 -0.63269722 -1.0080368 -385.01423 0 442200 -385.01423 -385.01423 -0.084916781 -0.52332841 -0.47756812 0.74614619 -385.01423 0 442300 -385.01423 -385.01423 0.092887292 -0.029737913 0.11961732 0.18878247 -385.01423 0 442400 -385.01423 -385.01423 0.057746572 0.054082607 0.099599661 0.019557448 -385.01423 0 442500 -385.01423 -385.01423 -0.00022697671 0.0055859521 0.0040005987 -0.010267481 -385.01423 0 442527 -385.01423 -385.01423 -0.0052069827 -0.0044555991 -0.0041308338 -0.0070345153 -385.01423 0 Loop time of 0.885725 on 1 procs for 702 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.013989018 -385.014230181 -385.014230181 Force two-norm initial, final = 0.186347 8.86494e-06 Force max component initial, final = 0.141277 5.42403e-06 Final line search alpha, max atom move = 1 5.42403e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7586 | 0.7586 | 0.7586 | 0.0 | 85.65 Neigh | 0.006433 | 0.006433 | 0.006433 | 0.0 | 0.73 Comm | 0.02107 | 0.02107 | 0.02107 | 0.0 | 2.38 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.08 Other | | 0.09876 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 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 : 442527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442527 -384.98856 -384.98856 76.236411 -177.17086 57.209558 348.67053 -384.98856 0 442600 -384.98931 -384.98931 11.173411 23.816601 21.798926 -12.095293 -384.98931 0 442700 -384.98932 -384.98932 -0.24687997 -0.074798673 0.077533509 -0.74337473 -384.98932 0 442800 -384.98932 -384.98932 -0.54368263 -0.42142339 -0.62551566 -0.58410882 -384.98932 0 442900 -384.98932 -384.98932 -0.17387099 -0.16646388 -0.15768419 -0.1974649 -384.98932 0 443000 -384.98932 -384.98932 0.039940796 0.00061313175 0.0092993476 0.10990991 -384.98932 0 443100 -384.98932 -384.98932 0.073062223 0.089279643 0.047477736 0.082429291 -384.98932 0 443200 -384.98932 -384.98932 0.066037773 0.049283618 0.10644093 0.042388769 -384.98932 0 443300 -384.98932 -384.98932 -0.043663655 -0.034964272 -0.026008581 -0.070018113 -384.98932 0 443400 -384.98932 -384.98932 -0.015969875 -0.01951419 -0.020556397 -0.0078390369 -384.98932 0 443500 -384.98932 -384.98932 -0.0034537852 -0.0047159382 -0.00086411098 -0.0047813063 -384.98932 0 443600 -384.98932 -384.98932 0.016719727 0.0088833817 0.026492889 0.014782911 -384.98932 0 443700 -384.98932 -384.98932 1.1610418e-06 2.219066e-05 -1.6296401e-05 -2.4111326e-06 -384.98932 0 443800 -384.98932 -384.98932 -3.1174404e-07 -1.6295086e-07 -4.4726489e-09 -7.6780862e-07 -384.98932 0 443865 -384.98932 -384.98932 1.7066441e-08 2.0199809e-08 1.9389756e-08 1.1609759e-08 -384.98932 0 Loop time of 2.33909 on 1 procs for 1338 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 = -384.988563475 -384.989320697 -384.989320697 Force two-norm initial, final = 0.318804 2.91003e-11 Force max component initial, final = 0.268885 1.55824e-11 Final line search alpha, max atom move = 1 1.55824e-11 Iterations, force evaluations = 1338 2676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.007 | 2.007 | 2.007 | 0.0 | 85.80 Neigh | 0.0715 | 0.0715 | 0.0715 | 0.0 | 3.06 Comm | 0.083865 | 0.083865 | 0.083865 | 0.0 | 3.59 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Modify | 0.0014675 | 0.0014675 | 0.0014675 | 0.0 | 0.06 Other | | 0.1749 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 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 : 443865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443865 -384.9541 -384.9541 111.16025 -201.16264 76.018298 458.62509 -384.9541 0 443900 -384.95533 -384.95533 -3.4501425 0.33409345 45.419543 -56.104064 -384.95533 0 444000 -384.95539 -384.95539 -1.4604573 -4.7555414 -0.22265091 0.59682023 -384.95539 0 444100 -384.95539 -384.95539 0.049438612 -0.040389127 0.038535084 0.15016988 -384.95539 0 444200 -384.95539 -384.95539 0.015351967 0.13225013 -0.047606343 -0.038587888 -384.95539 0 444300 -384.95539 -384.95539 -0.0023236661 -0.0033410814 -0.0015719897 -0.0020579273 -384.95539 0 444325 -384.95539 -384.95539 0.0051020361 0.0042330332 0.00515678 0.005916295 -384.95539 0 Loop time of 1.12451 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 = -384.954102805 -384.955386275 -384.955386275 Force two-norm initial, final = 0.410163 6.9188e-06 Force max component initial, final = 0.353702 4.56193e-06 Final line search alpha, max atom move = 1 4.56193e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92849 | 0.92849 | 0.92849 | 0.0 | 82.57 Neigh | 0.029866 | 0.029866 | 0.029866 | 0.0 | 2.66 Comm | 0.030665 | 0.030665 | 0.030665 | 0.0 | 2.73 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.05 Other | | 0.1349 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 444325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444325 -384.92357 -384.92357 137.78175 29.152683 -8.7941233 392.98669 -384.92357 0 444400 -384.92445 -384.92445 9.5062327 -0.78387596 7.2201482 22.082426 -384.92445 0 444500 -384.92447 -384.92447 0.23737878 0.4607431 0.15176749 0.099625744 -384.92447 0 444600 -384.92447 -384.92447 0.49601707 0.78096678 0.47615609 0.23092835 -384.92447 0 444700 -384.92447 -384.92447 -0.34842135 -0.11835178 -0.1841357 -0.74277657 -384.92447 0 444800 -384.92447 -384.92447 0.013451167 0.012500109 0.041011941 -0.013158549 -384.92447 0 444900 -384.92447 -384.92447 0.00066768849 0.0036484709 0.00043239453 -0.0020777999 -384.92447 0 445000 -384.92447 -384.92447 0.00021243328 0.000637465 0.00022104389 -0.00022120904 -384.92447 0 445100 -384.92447 -384.92447 -2.600682e-05 7.3993272e-05 0.00018117377 -0.00033318751 -384.92447 0 445200 -384.92447 -384.92447 4.2213135e-08 2.1007953e-07 2.2860112e-08 -1.0630024e-07 -384.92447 0 445270 -384.92447 -384.92447 1.0443242e-08 1.0669732e-08 -9.7724009e-09 3.0432394e-08 -384.92447 0 Loop time of 1.46461 on 1 procs for 945 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 = -384.923569262 -384.924466422 -384.924466422 Force two-norm initial, final = 0.32126 2.676e-11 Force max component initial, final = 0.303115 2.34708e-11 Final line search alpha, max atom move = 1 2.34708e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2912 | 1.2912 | 1.2912 | 0.0 | 88.16 Neigh | 0.019507 | 0.019507 | 0.019507 | 0.0 | 1.33 Comm | 0.031383 | 0.031383 | 0.031383 | 0.0 | 2.14 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.07 Other | | 0.1212 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445270 -384.88087 -384.88087 132.19875 -203.85769 61.58844 538.86551 -384.88087 0 445300 -384.88253 -384.88253 10.398912 11.126863 17.742678 2.3271964 -384.88253 0 445400 -384.88262 -384.88262 -1.1653426 -2.9923343 2.9498234 -3.4535169 -384.88262 0 445500 -384.88262 -384.88262 -0.42070503 -0.28057664 -0.25723483 -0.72430362 -384.88262 0 445600 -384.88262 -384.88262 -0.1507146 -0.0024886004 -0.16620985 -0.28344536 -384.88262 0 445700 -384.88262 -384.88262 -0.065251565 -0.083775125 -0.08561182 -0.02636775 -384.88262 0 445800 -384.88262 -384.88262 -0.09729091 0.02400832 -0.16867261 -0.14720844 -384.88262 0 445824 -384.88262 -384.88262 -0.018676104 -0.026598345 -0.017768379 -0.01166159 -384.88262 0 Loop time of 1.35831 on 1 procs for 554 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 = -384.880871066 -384.882618988 -384.882618988 Force two-norm initial, final = 0.471544 4.07454e-05 Force max component initial, final = 0.415691 2.05265e-05 Final line search alpha, max atom move = 1 2.05265e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1254 | 1.1254 | 1.1254 | 0.0 | 82.86 Neigh | 0.082144 | 0.082144 | 0.082144 | 0.0 | 6.05 Comm | 0.062029 | 0.062029 | 0.062029 | 0.0 | 4.57 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.05 Other | | 0.08791 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445824 -384.83876 -384.83876 143.35037 -177.47196 65.81024 541.71282 -384.83876 0 445900 -384.84048 -384.84048 8.1057997 -2.3988539 22.331758 4.3844948 -384.84048 0 446000 -384.8405 -384.8405 -0.09373575 -0.044385992 -0.090522665 -0.14629859 -384.8405 0 446100 -384.8405 -384.8405 -0.67993621 -0.81570067 0.12500897 -1.3491169 -384.8405 0 446200 -384.8405 -384.8405 -0.091076811 -0.17367491 -0.10262168 0.0030661546 -384.8405 0 446300 -384.8405 -384.8405 -0.10339189 -0.26399556 -0.05522757 0.0090474447 -384.8405 0 446400 -384.8405 -384.8405 -0.03609155 -0.071255041 -0.0099842024 -0.027035406 -384.8405 0 446500 -384.8405 -384.8405 -0.012718317 -0.034323013 0.00026768794 -0.004099626 -384.8405 0 446600 -384.8405 -384.8405 0.0071482292 0.0058309429 0.0060156353 0.0095981095 -384.8405 0 446700 -384.8405 -384.8405 -0.0001950868 -0.00018095427 -0.00030083685 -0.00010346927 -384.8405 0 446783 -384.8405 -384.8405 -1.7475267e-05 -3.1401067e-05 -2.778515e-05 6.7604172e-06 -384.8405 0 Loop time of 1.42136 on 1 procs for 959 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 = -384.838761936 -384.840498415 -384.840498415 Force two-norm initial, final = 0.467292 4.43151e-08 Force max component initial, final = 0.417941 2.42356e-08 Final line search alpha, max atom move = 1 2.42356e-08 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1947 | 1.1947 | 1.1947 | 0.0 | 84.06 Neigh | 0.024119 | 0.024119 | 0.024119 | 0.0 | 1.70 Comm | 0.046835 | 0.046835 | 0.046835 | 0.0 | 3.30 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.07 Other | | 0.1546 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 446783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446783 -384.79956 -384.79956 159.25662 -118.30233 65.187281 530.8849 -384.79956 0 446800 -384.80093 -384.80093 -57.068296 -27.109579 -142.82462 -1.2706878 -384.80093 0 446900 -384.8011 -384.8011 3.727705 0.12520988 1.1563627 9.9015423 -384.8011 0 447000 -384.80111 -384.80111 -1.3997165 -2.2431435 -2.0785742 0.12256823 -384.80111 0 447100 -384.80111 -384.80111 -0.15266796 -0.13063162 -0.016208335 -0.31116393 -384.80111 0 447200 -384.80111 -384.80111 0.0013026143 0.002834109 -0.007496924 0.0085706579 -384.80111 0 447300 -384.80111 -384.80111 -4.7344939e-05 -6.2727839e-05 4.5629996e-06 -8.3869977e-05 -384.80111 0 447400 -384.80111 -384.80111 1.2400523e-07 9.7924165e-07 4.6571809e-06 -5.2644069e-06 -384.80111 0 447500 -384.80111 -384.80111 5.6196697e-07 7.1870769e-07 5.2495672e-07 4.422365e-07 -384.80111 0 447572 -384.80111 -384.80111 1.9861318e-09 6.7498243e-10 5.1570003e-09 1.2641282e-10 -384.80111 0 Loop time of 1.40411 on 1 procs for 789 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 = -384.799563982 -384.801105366 -384.801105366 Force two-norm initial, final = 0.445701 1.10861e-11 Force max component initial, final = 0.409652 3.97988e-12 Final line search alpha, max atom move = 1 3.97988e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1536 | 1.1536 | 1.1536 | 0.0 | 82.16 Neigh | 0.064351 | 0.064351 | 0.064351 | 0.0 | 4.58 Comm | 0.038337 | 0.038337 | 0.038337 | 0.0 | 2.73 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.07 Other | | 0.1467 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 55 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447572 -384.76548 -384.76548 170.19309 -49.300421 61.800165 498.07953 -384.76548 0 447600 -384.76667 -384.76667 -33.704802 -100.75576 49.211392 -49.570036 -384.76667 0 447700 -384.76675 -384.76675 -6.2621651 -4.644528 -4.0025797 -10.139388 -384.76675 0 447800 -384.76675 -384.76675 0.64350921 0.77016788 -1.1673432 2.327703 -384.76675 0 447900 -384.76675 -384.76675 0.020660475 -0.016185147 0.035559462 0.04260711 -384.76675 0 448000 -384.76675 -384.76675 -0.002946122 -0.0028388286 -0.0013289082 -0.0046706292 -384.76675 0 448100 -384.76675 -384.76675 -1.6017589e-05 2.1016597e-05 -0.00010028678 3.1217419e-05 -384.76675 0 448200 -384.76675 -384.76675 -7.844161e-07 -5.0884151e-07 7.2598908e-06 -9.1042975e-06 -384.76675 0 448300 -384.76675 -384.76675 -9.3965891e-08 -8.8345368e-07 4.4044633e-07 1.6110969e-07 -384.76675 0 448371 -384.76675 -384.76675 -2.5243427e-09 -4.7178011e-09 -1.7828246e-09 -1.0724023e-09 -384.76675 0 Loop time of 1.0216 on 1 procs for 799 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 = -384.765483341 -384.766754579 -384.766754579 Force two-norm initial, final = 0.409015 4.766e-12 Force max component initial, final = 0.3844 3.642e-12 Final line search alpha, max atom move = 1 3.642e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88737 | 0.88737 | 0.88737 | 0.0 | 86.86 Neigh | 0.016066 | 0.016066 | 0.016066 | 0.0 | 1.57 Comm | 0.028631 | 0.028631 | 0.028631 | 0.0 | 2.80 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.08 Other | | 0.08854 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 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 : 448371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448371 -384.73825 -384.73825 158.45885 -3.4506561 52.336536 426.49067 -384.73825 0 448400 -384.73909 -384.73909 -3.4522338 16.994741 -19.992804 -7.3586387 -384.73909 0 448500 -384.73914 -384.73914 -5.8353396 -5.6500529 -5.5651704 -6.2907956 -384.73914 0 448600 -384.73914 -384.73914 0.093331128 0.076595205 0.067251682 0.1361465 -384.73914 0 448700 -384.73914 -384.73914 0.082185171 0.15870625 -0.041135314 0.12898458 -384.73914 0 448800 -384.73914 -384.73914 0.04234115 0.029554535 -0.01619281 0.11366172 -384.73914 0 448900 -384.73914 -384.73914 0.02407348 0.029103333 0.051502216 -0.0083851094 -384.73914 0 449000 -384.73914 -384.73914 0.059358231 0.056996398 0.0020298406 0.11904846 -384.73914 0 449100 -384.73914 -384.73914 -0.002436016 0.034468678 -0.034564292 -0.0072124342 -384.73914 0 449200 -384.73914 -384.73914 -2.1879847e-05 -4.5652258e-06 -2.1818704e-05 -3.9255611e-05 -384.73914 0 449300 -384.73914 -384.73914 4.6600966e-06 2.8370784e-06 5.7884106e-06 5.3548008e-06 -384.73914 0 449394 -384.73914 -384.73914 -6.4455777e-10 -1.1227011e-09 2.1875754e-09 -2.9985476e-09 -384.73914 0 Loop time of 1.9476 on 1 procs for 1023 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 = -384.738248508 -384.739144962 -384.739144962 Force two-norm initial, final = 0.346884 4.86967e-12 Force max component initial, final = 0.329212 2.31449e-12 Final line search alpha, max atom move = 1 2.31449e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.676 | 1.676 | 1.676 | 0.0 | 86.05 Neigh | 0.074054 | 0.074054 | 0.074054 | 0.0 | 3.80 Comm | 0.034109 | 0.034109 | 0.034109 | 0.0 | 1.75 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.0011544 | 0.0011544 | 0.0011544 | 0.0 | 0.06 Other | | 0.1621 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449394 -384.71879 -384.71879 127.432 6.9233429 40.86199 334.51066 -384.71879 0 449400 -384.7191 -384.7191 14.494424 5.6066105 -11.654273 49.530933 -384.7191 0 449500 -384.71927 -384.71927 0.59423567 -1.5339544 -1.5727829 4.8894444 -384.71927 0 449600 -384.71928 -384.71928 0.026211134 -0.027750436 0.00896781 0.097416028 -384.71928 0 449700 -384.71928 -384.71928 -0.20994027 -0.16750265 0.10241532 -0.56473348 -384.71928 0 449800 -384.71928 -384.71928 0.0027032513 -0.011053103 0.0040136551 0.015149202 -384.71928 0 449900 -384.71928 -384.71928 -0.00036943819 -0.0023658641 0.00078946414 0.00046808535 -384.71928 0 450000 -384.71928 -384.71928 -0.00023492783 -0.00082336204 0.00079799947 -0.00067942093 -384.71928 0 450100 -384.71928 -384.71928 0.00032648776 0.00032882468 0.00032792346 0.00032271513 -384.71928 0 450102 -384.71928 -384.71928 -7.5759907e-07 7.4443527e-05 7.0973026e-05 -0.00014768935 -384.71928 0 Loop time of 1.03593 on 1 procs for 708 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 = -384.71878901 -384.719275478 -384.719275478 Force two-norm initial, final = 0.270463 1.57832e-07 Force max component initial, final = 0.258257 1.14018e-07 Final line search alpha, max atom move = 1 1.14018e-07 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89834 | 0.89834 | 0.89834 | 0.0 | 86.72 Neigh | 0.020501 | 0.020501 | 0.020501 | 0.0 | 1.98 Comm | 0.025578 | 0.025578 | 0.025578 | 0.0 | 2.47 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.0085981 | 0.0085981 | 0.0085981 | 0.0 | 0.83 Other | | 0.08277 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 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 : 450102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450102 -384.70738 -384.70738 84.401004 4.3136885 25.924841 222.96448 -384.70738 0 450200 -384.70756 -384.70756 -0.62359877 -1.4842529 -0.83866666 0.45212321 -384.70756 0 450300 -384.70756 -384.70756 -0.22938546 0.10045649 -0.38832254 -0.40029034 -384.70756 0 450400 -384.70756 -384.70756 -0.43086509 -0.9324277 -0.20469395 -0.15547362 -384.70756 0 450500 -384.70756 -384.70756 0.10224531 -0.01792836 0.16778681 0.15687749 -384.70756 0 450600 -384.70756 -384.70756 0.036854341 -0.0021243689 0.089570994 0.023116398 -384.70756 0 450700 -384.70756 -384.70756 0.040077729 0.030235985 0.040313768 0.049683434 -384.70756 0 450800 -384.70756 -384.70756 0.022794954 -0.007100829 0.025386678 0.050099012 -384.70756 0 450900 -384.70756 -384.70756 -0.00022091774 -0.00017587306 -0.00024570309 -0.00024117705 -384.70756 0 451000 -384.70756 -384.70756 1.0031969e-05 1.2333373e-05 2.8204401e-06 1.4942096e-05 -384.70756 0 451008 -384.70756 -384.70756 -2.0883413e-06 -4.0991962e-06 1.5152238e-06 -3.6810516e-06 -384.70756 0 Loop time of 1.54461 on 1 procs for 906 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 = -384.707378113 -384.70756493 -384.70756493 Force two-norm initial, final = 0.178568 4.44039e-09 Force max component initial, final = 0.172161 3.1655e-09 Final line search alpha, max atom move = 1 3.1655e-09 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3181 | 1.3181 | 1.3181 | 0.0 | 85.34 Neigh | 0.0098555 | 0.0098555 | 0.0098555 | 0.0 | 0.64 Comm | 0.064561 | 0.064561 | 0.064561 | 0.0 | 4.18 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.07 Other | | 0.1509 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 451008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451008 -384.70404 -384.70404 46.533234 18.496387 11.716696 109.38662 -384.70404 0 451100 -384.70407 -384.70407 2.2671031 5.7611508 4.21178 -3.1716214 -384.70407 0 451200 -384.70407 -384.70407 0.03613411 -0.040817582 0.14862188 0.00059802878 -384.70407 0 451300 -384.70407 -384.70407 0.083638855 0.05255866 0.15760167 0.040756231 -384.70407 0 451400 -384.70407 -384.70407 8.3163236e-05 0.0029766289 -0.0031616508 0.00043451163 -384.70407 0 451500 -384.70407 -384.70407 3.0584487e-05 3.6712725e-05 5.0788945e-05 4.2517915e-06 -384.70407 0 451600 -384.70407 -384.70407 -6.3311917e-07 1.9508756e-07 -1.2307588e-06 -8.6368623e-07 -384.70407 0 451700 -384.70407 -384.70407 4.0604643e-09 5.0291444e-09 3.5705355e-09 3.5817131e-09 -384.70407 0 451718 -384.70407 -384.70407 5.5885993e-09 1.6447258e-08 7.3073293e-09 -6.9887891e-09 -384.70407 0 Loop time of 1.11242 on 1 procs for 710 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 = -384.704038493 -384.704074506 -384.704074506 Force two-norm initial, final = 0.0874144 1.9255e-11 Force max component initial, final = 0.0844699 1.27014e-11 Final line search alpha, max atom move = 1 1.27014e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95854 | 0.95854 | 0.95854 | 0.0 | 86.17 Neigh | 0.0091534 | 0.0091534 | 0.0091534 | 0.0 | 0.82 Comm | 0.047043 | 0.047043 | 0.047043 | 0.0 | 4.23 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.08 Other | | 0.09668 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 451718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451718 -384.70873 -384.70873 7.7507811 34.861091 -0.9063696 -10.702378 -384.70873 0 451800 -384.70876 -384.70876 -0.74751541 -1.1534103 -0.82066574 -0.26847015 -384.70876 0 451900 -384.70876 -384.70876 -0.069057093 0.068318325 -0.048784466 -0.22670514 -384.70876 0 452000 -384.70876 -384.70876 0.00058701386 -0.0054574008 0.015303333 -0.0080848907 -384.70876 0 452100 -384.70876 -384.70876 -4.2826458e-05 -0.00070365333 -0.00071499855 0.0012901725 -384.70876 0 452200 -384.70876 -384.70876 -1.3856656e-06 -5.0439608e-07 -8.5144938e-07 -2.8011514e-06 -384.70876 0 452245 -384.70876 -384.70876 3.6675204e-09 1.8126237e-09 6.0392318e-09 3.1507057e-09 -384.70876 0 Loop time of 0.812508 on 1 procs for 527 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 = -384.708726008 -384.708756272 -384.708756272 Force two-norm initial, final = 0.0357419 7.82067e-12 Force max component initial, final = 0.0269217 4.66391e-12 Final line search alpha, max atom move = 1 4.66391e-12 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68767 | 0.68767 | 0.68767 | 0.0 | 84.64 Neigh | 0.010674 | 0.010674 | 0.010674 | 0.0 | 1.31 Comm | 0.032051 | 0.032051 | 0.032051 | 0.0 | 3.94 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.07 Other | | 0.08144 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 452245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452245 -384.72136 -384.72136 -43.50476 24.188863 -14.296813 -140.40633 -384.72136 0 452300 -384.72155 -384.72155 -11.094881 -13.591929 -10.790631 -8.9020825 -384.72155 0 452400 -384.72156 -384.72156 -3.436558 -6.1791938 -5.5360381 1.4055578 -384.72156 0 452500 -384.72156 -384.72156 -2.0229005 -2.9674474 -2.7515461 -0.34970805 -384.72156 0 452600 -384.72156 -384.72156 -0.030158723 -0.12615527 0.095084288 -0.059405184 -384.72156 0 452700 -384.72156 -384.72156 -0.097879748 -0.016537108 -0.070984455 -0.20611768 -384.72156 0 452800 -384.72156 -384.72156 -0.040208902 -0.024876246 -0.096702672 0.00095221251 -384.72156 0 452900 -384.72156 -384.72156 -0.016193034 -0.044272966 0.0025731468 -0.0068792831 -384.72156 0 453000 -384.72156 -384.72156 0.021052464 0.022400615 0.024028535 0.016728242 -384.72156 0 453100 -384.72156 -384.72156 0.011432746 0.019996894 0.010110095 0.0041912507 -384.72156 0 453200 -384.72156 -384.72156 0.0024378558 0.0053812897 0.001124512 0.00080776565 -384.72156 0 453300 -384.72156 -384.72156 0.00037273519 -0.0061662306 0.00017780436 0.0071066318 -384.72156 0 453400 -384.72156 -384.72156 2.5569254e-06 0.00046180825 -1.8489512e-05 -0.00043564796 -384.72156 0 453500 -384.72156 -384.72156 7.4160292e-09 -3.0412737e-07 3.8500558e-07 -5.8630125e-08 -384.72156 0 453556 -384.72156 -384.72156 -7.0462818e-08 -4.3961198e-08 -1.067002e-07 -6.0727053e-08 -384.72156 0 Loop time of 1.80321 on 1 procs for 1311 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 = -384.721363505 -384.721561141 -384.721561141 Force two-norm initial, final = 0.12155 1.37155e-10 Force max component initial, final = 0.10843 8.23951e-11 Final line search alpha, max atom move = 1 8.23951e-11 Iterations, force evaluations = 1311 2622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5193 | 1.5193 | 1.5193 | 0.0 | 84.26 Neigh | 0.047385 | 0.047385 | 0.047385 | 0.0 | 2.63 Comm | 0.05221 | 0.05221 | 0.05221 | 0.0 | 2.90 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0013084 | 0.0013084 | 0.0013084 | 0.0 | 0.07 Other | | 0.1827 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453556 -384.74177 -384.74177 -95.969777 5.5402816 -26.177286 -267.27233 -384.74177 0 453600 -384.74228 -384.74228 2.331601 14.31125 -23.480725 16.164278 -384.74228 0 453700 -384.74229 -384.74229 2.7821584 5.0733483 5.3910268 -2.1179 -384.74229 0 453800 -384.74229 -384.74229 2.6990754 4.0205077 4.0346932 0.042025148 -384.74229 0 453900 -384.74229 -384.74229 0.28188535 0.70953884 0.71562791 -0.57951071 -384.74229 0 454000 -384.74229 -384.74229 0.27888013 0.55692154 0.064618415 0.21510044 -384.74229 0 454100 -384.74229 -384.74229 0.051135339 0.037708673 0.10422799 0.011469357 -384.74229 0 454200 -384.74229 -384.74229 0.080791014 0.067127764 0.025364385 0.14988089 -384.74229 0 454300 -384.74229 -384.74229 0.010183476 -0.017093395 0.014601721 0.033042101 -384.74229 0 454400 -384.74229 -384.74229 -0.015051798 -0.005254363 -0.023827329 -0.016073701 -384.74229 0 454500 -384.74229 -384.74229 0.0024255662 -0.019755722 0.027357205 -0.00032478459 -384.74229 0 454600 -384.74229 -384.74229 0.0088334416 0.022279094 0.021423291 -0.017202061 -384.74229 0 454700 -384.74229 -384.74229 0.0014333741 0.0030991101 0.00058550235 0.00061550996 -384.74229 0 454800 -384.74229 -384.74229 1.2228197e-05 1.1457012e-05 1.4757525e-05 1.0470055e-05 -384.74229 0 454900 -384.74229 -384.74229 3.3937294e-07 2.3645504e-07 4.4150624e-07 3.4015755e-07 -384.74229 0 Loop time of 2.15744 on 1 procs for 1344 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 = -384.741774591 -384.742293896 -384.742293896 Force two-norm initial, final = 0.221867 5.11778e-10 Force max component initial, final = 0.20639 3.40891e-10 Final line search alpha, max atom move = 1 3.40891e-10 Iterations, force evaluations = 1344 2688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8162 | 1.8162 | 1.8162 | 0.0 | 84.18 Neigh | 0.060504 | 0.060504 | 0.060504 | 0.0 | 2.80 Comm | 0.084368 | 0.084368 | 0.084368 | 0.0 | 3.91 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0012887 | 0.0012887 | 0.0012887 | 0.0 | 0.06 Other | | 0.1948 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 68 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 : 454900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454900 -384.76948 -384.76948 -132.86762 16.324608 -36.684959 -378.24251 -384.76948 0 455000 -384.77039 -384.77039 5.911668 11.64556 7.724814 -1.6353702 -384.77039 0 455100 -384.7704 -384.7704 -0.036677541 -0.20006726 0.099188418 -0.0091537774 -384.7704 0 455200 -384.7704 -384.7704 0.2679864 0.38273482 -0.35234239 0.77356676 -384.7704 0 455300 -384.7704 -384.7704 0.39893719 0.56973862 0.070845606 0.55622736 -384.7704 0 455400 -384.7704 -384.7704 0.1008839 0.11452389 -0.048865934 0.23699374 -384.7704 0 455500 -384.7704 -384.7704 0.051921324 0.037701075 0.038272377 0.079790521 -384.7704 0 455600 -384.7704 -384.7704 0.024816951 0.071056972 0.014424472 -0.011030592 -384.7704 0 455700 -384.7704 -384.7704 -0.00026714062 0.00097331258 -0.0014144137 -0.0003603207 -384.7704 0 455800 -384.7704 -384.7704 -2.0072677e-05 -2.2900595e-05 -4.0909788e-05 3.5923524e-06 -384.7704 0 455900 -384.7704 -384.7704 8.2792165e-08 -7.6222066e-07 -4.9137472e-07 1.5019719e-06 -384.7704 0 456000 -384.7704 -384.7704 1.0155173e-07 -7.0319924e-08 2.6065169e-07 1.1432342e-07 -384.7704 0 456050 -384.7704 -384.7704 2.6654656e-09 5.6428982e-09 2.4325041e-09 -7.9005443e-11 -384.7704 0 Loop time of 1.38606 on 1 procs for 1150 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 = -384.769480195 -384.770402255 -384.770402255 Force two-norm initial, final = 0.311383 5.50102e-12 Force max component initial, final = 0.29205 4.35616e-12 Final line search alpha, max atom move = 1 4.35616e-12 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2079 | 1.2079 | 1.2079 | 0.0 | 87.15 Neigh | 0.026948 | 0.026948 | 0.026948 | 0.0 | 1.94 Comm | 0.034555 | 0.034555 | 0.034555 | 0.0 | 2.49 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.08 Other | | 0.1153 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456050 -384.80359 -384.80359 -139.96504 65.923607 -39.900572 -445.91817 -384.80359 0 456100 -384.80485 -384.80485 -13.257063 -38.675946 -34.666094 33.570851 -384.80485 0 456200 -384.8049 -384.8049 -1.3536874 2.8445807 -0.69999644 -6.2056463 -384.8049 0 456300 -384.8049 -384.8049 0.81312883 1.989289 0.33437584 0.11572161 -384.8049 0 456400 -384.8049 -384.8049 0.10058072 0.0050139057 0.067687501 0.22904074 -384.8049 0 456500 -384.8049 -384.8049 -0.15129838 -0.10549397 -0.090961514 -0.25743964 -384.8049 0 456600 -384.8049 -384.8049 -0.02770059 -0.0024851742 -0.05435341 -0.026263186 -384.8049 0 456700 -384.8049 -384.8049 -0.025859895 -0.042522453 -0.049875452 0.014818219 -384.8049 0 456800 -384.8049 -384.8049 0.003061758 0.0043314589 0.0025827596 0.0022710554 -384.8049 0 456900 -384.8049 -384.8049 1.9688132e-05 0.00021388834 -4.1533168e-05 -0.00011329078 -384.8049 0 457000 -384.8049 -384.8049 2.0670467e-06 1.351727e-05 -4.2477985e-06 -3.068332e-06 -384.8049 0 457100 -384.8049 -384.8049 2.1605364e-07 2.0605811e-07 2.1039521e-07 2.317076e-07 -384.8049 0 457123 -384.8049 -384.8049 4.6132012e-09 7.3701985e-09 -3.4645942e-08 4.1115347e-08 -384.8049 0 Loop time of 1.91091 on 1 procs for 1073 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 = -384.803588656 -384.804897777 -384.804897777 Force two-norm initial, final = 0.369332 5.20691e-11 Force max component initial, final = 0.34425 3.17443e-11 Final line search alpha, max atom move = 1 3.17443e-11 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6604 | 1.6604 | 1.6604 | 0.0 | 86.89 Neigh | 0.030487 | 0.030487 | 0.030487 | 0.0 | 1.60 Comm | 0.063921 | 0.063921 | 0.063921 | 0.0 | 3.35 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 0.06 Other | | 0.1547 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 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 : 457123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457123 -384.84262 -384.84262 -139.11947 119.81729 -44.920475 -492.25524 -384.84262 0 457200 -384.84415 -384.84415 10.102679 22.740125 10.590999 -3.0230855 -384.84415 0 457300 -384.84418 -384.84418 3.2480895 2.8151648 -0.8694203 7.798524 -384.84418 0 457400 -384.84419 -384.84419 2.6783122 1.5147277 4.3416779 2.178531 -384.84419 0 457467 -384.84419 -384.84419 -0.15022883 -0.27409309 -0.094013423 -0.082579969 -384.84419 0 Loop time of 0.512125 on 1 procs for 344 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 = -384.842622271 -384.844186808 -384.844186808 Force two-norm initial, final = 0.413876 0.00024345 Force max component initial, final = 0.379953 0.000211492 Final line search alpha, max atom move = 1 0.000211492 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40406 | 0.40406 | 0.40406 | 0.0 | 78.90 Neigh | 0.061892 | 0.061892 | 0.061892 | 0.0 | 12.09 Comm | 0.012518 | 0.012518 | 0.012518 | 0.0 | 2.44 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.07 Other | | 0.03322 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457467 -384.88419 -384.88419 -136.38373 158.10632 -48.977138 -518.28039 -384.88419 0 457500 -384.88581 -384.88581 -47.689801 -10.30537 -28.762138 -104.00189 -384.88581 0 457600 -384.88595 -384.88595 -2.145663 -5.0899042 -3.5154438 2.1683588 -384.88595 0 457700 -384.88595 -384.88595 0.51161025 1.0911879 1.2330776 -0.78943473 -384.88595 0 457800 -384.88595 -384.88595 0.37689102 -0.046945196 0.60852105 0.56909722 -384.88595 0 457900 -384.88595 -384.88595 0.087056752 0.13891419 0.13462883 -0.012372765 -384.88595 0 458000 -384.88595 -384.88595 0.017331246 0.041602681 0.013471841 -0.0030807839 -384.88595 0 458100 -384.88595 -384.88595 0.025668187 0.046486065 0.046678267 -0.01615977 -384.88595 0 458200 -384.88595 -384.88595 0.0068556743 0.021683224 -0.015051581 0.01393538 -384.88595 0 458300 -384.88595 -384.88595 4.453306e-05 0.00013133868 4.9198761e-05 -4.6938256e-05 -384.88595 0 458400 -384.88595 -384.88595 2.5657709e-05 3.8580206e-06 2.4021067e-05 4.909404e-05 -384.88595 0 458500 -384.88595 -384.88595 3.634125e-07 -2.6496273e-07 3.0585659e-07 1.0493436e-06 -384.88595 0 458593 -384.88595 -384.88595 2.3779803e-08 3.0188543e-08 2.4306352e-08 1.6844514e-08 -384.88595 0 Loop time of 1.58087 on 1 procs for 1126 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.884194787 -384.885949196 -384.885949196 Force two-norm initial, final = 0.441376 4.15027e-11 Force max component initial, final = 0.399975 2.32884e-11 Final line search alpha, max atom move = 1 2.32884e-11 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.339 | 1.339 | 1.339 | 0.0 | 84.70 Neigh | 0.033323 | 0.033323 | 0.033323 | 0.0 | 2.11 Comm | 0.034826 | 0.034826 | 0.034826 | 0.0 | 2.20 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.0011213 | 0.0011213 | 0.0011213 | 0.0 | 0.07 Other | | 0.1724 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458593 -384.92531 -384.92531 -128.88782 175.63764 -49.372978 -512.92812 -384.92531 0 458600 -384.92653 -384.92653 7.4216861 -16.973797 26.435551 12.803304 -384.92653 0 458700 -384.92699 -384.92699 0.28065628 -3.1570497 -4.0991625 8.0981811 -384.92699 0 458800 -384.92699 -384.92699 -0.14828507 0.0066200356 -0.2786978 -0.17277744 -384.92699 0 458900 -384.92699 -384.92699 0.4045055 0.46640454 0.50765423 0.23945773 -384.92699 0 459000 -384.92699 -384.92699 -0.008547235 -0.007062122 -0.010040521 -0.0085390623 -384.92699 0 459100 -384.92699 -384.92699 -0.0037669604 -0.0059564645 -0.0053895061 4.5089442e-05 -384.92699 0 459200 -384.92699 -384.92699 -0.0030682152 0.00056014418 -0.0014198238 -0.0083449659 -384.92699 0 459300 -384.92699 -384.92699 -5.1778449e-05 0.00051329492 0.00032970366 -0.00099833393 -384.92699 0 459400 -384.92699 -384.92699 9.2995461e-06 9.728737e-06 1.1047852e-05 7.1220498e-06 -384.92699 0 459500 -384.92699 -384.92699 -1.9631986e-08 -3.2397328e-08 -3.5037328e-08 8.5386989e-09 -384.92699 0 459533 -384.92699 -384.92699 2.9491327e-08 2.9857594e-08 2.8354885e-08 3.0261501e-08 -384.92699 0 Loop time of 1.38087 on 1 procs for 940 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 = -384.925308678 -384.926990255 -384.926990255 Force two-norm initial, final = 0.440374 4.41956e-11 Force max component initial, final = 0.395774 2.33547e-11 Final line search alpha, max atom move = 1 2.33547e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1632 | 1.1632 | 1.1632 | 0.0 | 84.23 Neigh | 0.021643 | 0.021643 | 0.021643 | 0.0 | 1.57 Comm | 0.028208 | 0.028208 | 0.028208 | 0.0 | 2.04 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.07 Other | | 0.1667 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459533 -384.96197 -384.96197 -111.82523 173.20424 -47.322995 -461.35693 -384.96197 0 459600 -384.96328 -384.96328 -3.9373477 -13.123307 1.1292308 0.18203256 -384.96328 0 459700 -384.96331 -384.96331 1.196803 1.2822329 1.1927305 1.1154457 -384.96331 0 459800 -384.96331 -384.96331 -0.010906759 0.032044038 -0.073034128 0.0082698121 -384.96331 0 459900 -384.96331 -384.96331 0.0044005697 -0.015293068 -0.024990307 0.053485085 -384.96331 0 460000 -384.96331 -384.96331 -0.0002583341 0.00026403909 -0.00020779392 -0.00083124749 -384.96331 0 460100 -384.96331 -384.96331 -9.1636893e-05 -0.00015953966 5.1127485e-05 -0.0001664985 -384.96331 0 460200 -384.96331 -384.96331 -6.0037694e-07 -6.6176847e-07 4.1992245e-07 -1.5592848e-06 -384.96331 0 460300 -384.96331 -384.96331 4.8538099e-08 2.536559e-08 4.5752557e-08 7.4496149e-08 -384.96331 0 460352 -384.96331 -384.96331 2.565603e-08 1.7461034e-08 4.3640407e-08 1.586665e-08 -384.96331 0 Loop time of 1.87942 on 1 procs for 819 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 = -384.961970777 -384.963310459 -384.963310459 Force two-norm initial, final = 0.3992 3.97612e-11 Force max component initial, final = 0.355927 3.36647e-11 Final line search alpha, max atom move = 1 3.36647e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5981 | 1.5981 | 1.5981 | 0.0 | 85.03 Neigh | 0.076765 | 0.076765 | 0.076765 | 0.0 | 4.08 Comm | 0.051686 | 0.051686 | 0.051686 | 0.0 | 2.75 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.05 Other | | 0.1518 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460352 -384.98981 -384.98981 -81.461878 150.91944 -43.170263 -352.13481 -384.98981 0 460400 -384.99053 -384.99053 11.913841 8.0051453 30.539951 -2.8035725 -384.99053 0 460500 -384.99057 -384.99057 1.4953862 -3.662672 -0.8989245 9.047755 -384.99057 0 460600 -384.99057 -384.99057 0.50852262 0.35749179 0.52476788 0.6433082 -384.99057 0 460700 -384.99057 -384.99057 -0.046055066 -0.090025891 -0.077373707 0.0292344 -384.99057 0 460800 -384.99057 -384.99057 0.0043571966 -0.015278053 0.00063640452 0.027713238 -384.99057 0 460900 -384.99057 -384.99057 0.0010237788 0.00016072399 -0.0012455106 0.0041561229 -384.99057 0 461000 -384.99057 -384.99057 -7.8260613e-05 -0.00018371548 -0.00026984019 0.00021877384 -384.99057 0 461100 -384.99057 -384.99057 3.841008e-06 1.6459898e-05 7.0464141e-05 -7.5401015e-05 -384.99057 0 461200 -384.99057 -384.99057 -4.8989487e-07 -4.0487911e-07 -5.4805049e-07 -5.1675502e-07 -384.99057 0 461247 -384.99057 -384.99057 -1.2976301e-08 -1.8749586e-08 -1.2040519e-08 -8.1387965e-09 -384.99057 0 Loop time of 1.45118 on 1 procs for 895 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 = -384.989809309 -384.990568046 -384.990568046 Force two-norm initial, final = 0.309725 2.21881e-11 Force max component initial, final = 0.271626 1.44581e-11 Final line search alpha, max atom move = 1 1.44581e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2562 | 1.2562 | 1.2562 | 0.0 | 86.56 Neigh | 0.038927 | 0.038927 | 0.038927 | 0.0 | 2.68 Comm | 0.029416 | 0.029416 | 0.029416 | 0.0 | 2.03 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.06 Other | | 0.1256 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461247 -385.00467 -385.00467 -42.195028 105.161 -39.240906 -192.50518 -385.00467 0 461300 -385.00489 -385.00489 -6.5254861 -12.452562 -5.8079379 -1.3159584 -385.00489 0 461400 -385.00489 -385.00489 0.92441988 1.8160651 1.4210359 -0.46384127 -385.00489 0 461500 -385.0049 -385.0049 0.80719419 1.8584637 -0.73575134 1.2988702 -385.0049 0 461600 -385.0049 -385.0049 0.70927449 0.053895355 0.42870452 1.6452236 -385.0049 0 461700 -385.0049 -385.0049 0.14986397 0.67248533 -0.67141635 0.44852294 -385.0049 0 461800 -385.0049 -385.0049 -0.055375729 -0.056009541 -0.15803938 0.047921735 -385.0049 0 461900 -385.0049 -385.0049 0.00042369405 0.0075847835 -0.014931531 0.0086178297 -385.0049 0 462000 -385.0049 -385.0049 5.5673781e-05 4.1872585e-05 8.9536995e-05 3.5611764e-05 -385.0049 0 462100 -385.0049 -385.0049 -3.1143897e-07 -5.1360345e-07 6.0888466e-08 -4.8160193e-07 -385.0049 0 462165 -385.0049 -385.0049 1.4933854e-08 -1.9787813e-08 4.7850295e-08 1.673908e-08 -385.0049 0 Loop time of 1.12961 on 1 procs for 918 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 = -385.004674979 -385.00489585 -385.00489585 Force two-norm initial, final = 0.177845 4.36392e-11 Force max component initial, final = 0.148479 3.69073e-11 Final line search alpha, max atom move = 1 3.69073e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0119 | 1.0119 | 1.0119 | 0.0 | 89.58 Neigh | 0.0052941 | 0.0052941 | 0.0052941 | 0.0 | 0.47 Comm | 0.026716 | 0.026716 | 0.026716 | 0.0 | 2.37 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.08 Other | | 0.08457 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 462165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462165 -385.00397 -385.00397 7.8328831 48.213959 -30.669697 5.954387 -385.00397 0 462200 -385.00399 -385.00399 -4.7767324 -5.7629367 -8.0590022 -0.50825838 -385.00399 0 462300 -385.004 -385.004 -0.46017034 -0.23306186 -0.50733935 -0.64010982 -385.004 0 462400 -385.004 -385.004 -0.44151681 -0.44212966 -0.66704542 -0.21537536 -385.004 0 462500 -385.004 -385.004 -0.28804123 -0.24918258 -0.43211094 -0.18283016 -385.004 0 462600 -385.004 -385.004 0.16657493 0.14931073 0.23015607 0.12025799 -385.004 0 462700 -385.004 -385.004 0.22369253 0.21286977 0.2949158 0.16329202 -385.004 0 462800 -385.004 -385.004 0.085873923 0.093829162 0.082027982 0.081764627 -385.004 0 462900 -385.004 -385.004 0.15202834 0.10399282 0.17283594 0.17925626 -385.004 0 463000 -385.004 -385.004 -0.0034365729 0.033053312 0.0098002565 -0.053163287 -385.004 0 463100 -385.004 -385.004 0.0005466418 0.0017065509 -0.0013344364 0.001267811 -385.004 0 463200 -385.004 -385.004 0.00071385435 0.0003959777 0.0013378703 0.00040771508 -385.004 0 463300 -385.004 -385.004 -3.9611376e-08 3.8322023e-06 -3.5567438e-06 -3.9429272e-07 -385.004 0 463400 -385.004 -385.004 2.3973533e-08 4.3060418e-08 1.9673875e-08 9.1863075e-09 -385.004 0 463437 -385.004 -385.004 -2.9780608e-10 -2.6457904e-09 1.859117e-09 -1.0674487e-10 -385.004 0 Loop time of 2.07304 on 1 procs for 1272 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 = -385.003968252 -385.003996675 -385.003996675 Force two-norm initial, final = 0.0478089 3.14443e-12 Force max component initial, final = 0.0371858 2.04052e-12 Final line search alpha, max atom move = 1 2.04052e-12 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7661 | 1.7661 | 1.7661 | 0.0 | 85.19 Neigh | 0.0051634 | 0.0051634 | 0.0051634 | 0.0 | 0.25 Comm | 0.063234 | 0.063234 | 0.063234 | 0.0 | 3.05 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0012553 | 0.0012553 | 0.0012553 | 0.0 | 0.06 Other | | 0.237 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22474 ave 22474 max 22474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22474 Ave neighs/atom = 193.741 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 : 463437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463437 -384.98748 -384.98748 63.791239 -11.151253 -17.393947 219.91892 -384.98748 0 463500 -384.98782 -384.98782 1.0473066 2.1962723 -3.6931527 4.6388001 -384.98782 0 463600 -384.98783 -384.98783 2.9034907 0.66728589 6.714554 1.3286321 -384.98783 0 463700 -384.98783 -384.98783 -0.049881035 -0.17276372 0.3896957 -0.36657508 -384.98783 0 463800 -384.98783 -384.98783 0.013138831 1.7390054 -0.82762488 -0.87196403 -384.98783 0 463878 -384.98783 -384.98783 0.00072789133 0.006977689 -0.00084410942 -0.0039499055 -384.98783 0 Loop time of 0.79072 on 1 procs for 441 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.987479419 -384.98782833 -384.98782833 Force two-norm initial, final = 0.182605 1.39994e-05 Force max component initial, final = 0.169618 5.38239e-06 Final line search alpha, max atom move = 1 5.38239e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6826 | 0.6826 | 0.6826 | 0.0 | 86.33 Neigh | 0.018546 | 0.018546 | 0.018546 | 0.0 | 2.35 Comm | 0.027144 | 0.027144 | 0.027144 | 0.0 | 3.43 Output | 0.016207 | 0.016207 | 0.016207 | 0.0 | 2.05 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.07 Other | | 0.04569 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 463878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463878 -384.95745 -384.95745 109.769 -71.176554 -4.6483771 405.13192 -384.95745 0 463900 -384.95844 -384.95844 6.5932622 17.447955 -3.7138509 6.0456828 -384.95844 0 464000 -384.95851 -384.95851 0.25631891 0.49472852 -0.34926325 0.62349146 -384.95851 0 464100 -384.95851 -384.95851 -0.94114547 -0.23317742 -3.9419941 1.3517351 -384.95851 0 464200 -384.95851 -384.95851 0.043472158 0.051552556 0.088954529 -0.01009061 -384.95851 0 464300 -384.95851 -384.95851 -0.0059131187 -0.078318994 0.0013030492 0.059276589 -384.95851 0 464400 -384.95851 -384.95851 0.0037344406 -0.0010211716 -0.033076498 0.045300991 -384.95851 0 464500 -384.95851 -384.95851 0.0017714288 0.03000944 -0.088841794 0.06414664 -384.95851 0 464558 -384.95851 -384.95851 0.029017273 0.030386808 0.050136977 0.0065280336 -384.95851 0 Loop time of 1.07377 on 1 procs for 680 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 = -384.95745305 -384.958509152 -384.958509152 Force two-norm initial, final = 0.336701 4.86616e-05 Force max component initial, final = 0.312486 3.86759e-05 Final line search alpha, max atom move = 1 3.86759e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92187 | 0.92187 | 0.92187 | 0.0 | 85.85 Neigh | 0.018531 | 0.018531 | 0.018531 | 0.0 | 1.73 Comm | 0.035498 | 0.035498 | 0.035498 | 0.0 | 3.31 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.07 Other | | 0.09695 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 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 : 464558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464558 -384.91768 -384.91768 134.33534 -131.2841 2.354583 531.93553 -384.91768 0 464600 -384.91938 -384.91938 13.530639 17.582963 9.8732615 13.135693 -384.91938 0 464700 -384.91944 -384.91944 0.3851335 1.2224563 0.14172504 -0.20878079 -384.91944 0 464800 -384.91944 -384.91944 -0.68759137 -0.53169575 -1.0213572 -0.5097211 -384.91944 0 464900 -384.91944 -384.91944 -0.11966087 -0.23823341 -0.11479637 -0.0059528424 -384.91944 0 465000 -384.91944 -384.91944 -0.00095156249 -0.0012214183 -0.00037467572 -0.0012585934 -384.91944 0 465100 -384.91944 -384.91944 -0.00019399582 -0.00031900829 -0.00077251493 0.00050953577 -384.91944 0 465200 -384.91944 -384.91944 -5.9576262e-05 -8.3098515e-05 -5.8742667e-05 -3.6887605e-05 -384.91944 0 465300 -384.91944 -384.91944 1.0979081e-06 1.0988411e-06 1.0809133e-06 1.1139698e-06 -384.91944 0 465400 -384.91944 -384.91944 1.9461394e-08 7.9334026e-09 7.0629543e-09 4.3387825e-08 -384.91944 0 465413 -384.91944 -384.91944 7.8407094e-10 1.2867132e-08 2.2202576e-09 -1.2735177e-08 -384.91944 0 Loop time of 1.25499 on 1 procs for 855 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 = -384.917682378 -384.919439855 -384.919439855 Force two-norm initial, final = 0.447354 1.4303e-11 Force max component initial, final = 0.410339 9.92946e-12 Final line search alpha, max atom move = 1 9.92946e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0642 | 1.0642 | 1.0642 | 0.0 | 84.80 Neigh | 0.023084 | 0.023084 | 0.023084 | 0.0 | 1.84 Comm | 0.040824 | 0.040824 | 0.040824 | 0.0 | 3.25 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.07 Other | | 0.1257 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 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 : 465413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465413 -384.87202 -384.87202 147.49378 -174.41654 10.739236 606.15863 -384.87202 0 465500 -384.87422 -384.87422 3.5740097 15.99615 -8.4654328 3.1913123 -384.87422 0 465600 -384.87424 -384.87424 0.92205528 0.71337175 0.71942555 1.3333685 -384.87424 0 465700 -384.87424 -384.87424 -0.74829425 -0.18800834 -0.95231746 -1.104557 -384.87424 0 465800 -384.87424 -384.87424 0.56102392 0.23604331 0.75401622 0.69301224 -384.87424 0 465900 -384.87424 -384.87424 0.083286546 0.017919807 0.17260223 0.0593376 -384.87424 0 465962 -384.87424 -384.87424 0.040416834 0.036172768 0.069099854 0.01597788 -384.87424 0 Loop time of 1.24811 on 1 procs for 549 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 = -384.872019068 -384.874237607 -384.874237607 Force two-norm initial, final = 0.51472 8.52275e-05 Force max component initial, final = 0.467662 5.33181e-05 Final line search alpha, max atom move = 1 5.33181e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98771 | 0.98771 | 0.98771 | 0.0 | 79.14 Neigh | 0.090826 | 0.090826 | 0.090826 | 0.0 | 7.28 Comm | 0.05709 | 0.05709 | 0.05709 | 0.0 | 4.57 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.05 Other | | 0.1118 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 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 : 465962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465962 -384.82408 -384.82408 149.36826 -194.66067 16.931996 625.83345 -384.82408 0 466000 -384.82635 -384.82635 -10.204866 -54.461661 60.259971 -36.412907 -384.82635 0 466100 -384.82643 -384.82643 2.2969026 -5.0003536 7.8561679 4.0348934 -384.82643 0 466200 -384.82643 -384.82643 0.51556643 -0.1534611 0.9493995 0.75076088 -384.82643 0 466300 -384.82643 -384.82643 -0.2185915 -0.21876332 -0.18700937 -0.25000181 -384.82643 0 466400 -384.82643 -384.82643 0.0043679889 0.0080544119 0.0057918886 -0.00074233387 -384.82643 0 466500 -384.82643 -384.82643 0.00062689664 -0.00030169409 0.000441727 0.001740657 -384.82643 0 466600 -384.82643 -384.82643 0.00014262265 0.00049477286 0.00020100452 -0.00026790943 -384.82643 0 466700 -384.82643 -384.82643 -1.6954959e-08 -7.747123e-07 1.8334759e-08 7.0551266e-07 -384.82643 0 466740 -384.82643 -384.82643 3.8594971e-09 9.0051678e-10 7.0941388e-09 3.5838357e-09 -384.82643 0 Loop time of 1.36451 on 1 procs for 778 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.824082795 -384.8264329 -384.8264329 Force two-norm initial, final = 0.534947 2.03519e-11 Force max component initial, final = 0.482916 5.47475e-12 Final line search alpha, max atom move = 1 5.47475e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1177 | 1.1177 | 1.1177 | 0.0 | 81.91 Neigh | 0.07553 | 0.07553 | 0.07553 | 0.0 | 5.54 Comm | 0.063367 | 0.063367 | 0.063367 | 0.0 | 4.64 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.06 Other | | 0.1069 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 80 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 : 466740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466740 -384.77705 -384.77705 161.28103 -173.48732 27.527294 629.8031 -384.77705 0 466800 -384.77924 -384.77924 -27.316766 -25.304688 -17.455723 -39.189886 -384.77924 0 466900 -384.77929 -384.77929 -14.839498 -9.5150218 -8.7579079 -26.245564 -384.77929 0 467000 -384.7793 -384.7793 -2.8754473 -1.4633217 -1.3057825 -5.8572376 -384.7793 0 467100 -384.7793 -384.7793 0.1708275 -1.3334252 0.092610707 1.753297 -384.7793 0 467200 -384.7793 -384.7793 0.42342479 0.77631819 -0.18893683 0.682893 -384.7793 0 467300 -384.7793 -384.7793 0.14143649 0.083222553 0.3070478 0.03403912 -384.7793 0 467400 -384.7793 -384.7793 0.082328387 0.087874131 -0.0028323947 0.16194343 -384.7793 0 467500 -384.7793 -384.7793 0.082163166 0.11983336 0.048703479 0.077952659 -384.7793 0 467600 -384.7793 -384.7793 0.021409049 0.023001746 0.023134945 0.018090457 -384.7793 0 467700 -384.7793 -384.7793 -0.00055371877 -0.00073721876 -0.00086010073 -6.3836836e-05 -384.7793 0 467800 -384.7793 -384.7793 -6.6154391e-07 -1.4004943e-05 1.0288915e-05 1.7313968e-06 -384.7793 0 467878 -384.7793 -384.7793 -3.9364994e-09 -3.9053264e-09 -4.078043e-09 -3.8261287e-09 -384.7793 0 Loop time of 2.7681 on 1 procs for 1138 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 = -384.777051572 -384.779301916 -384.779301916 Force two-norm initial, final = 0.533019 6.60114e-12 Force max component initial, final = 0.486059 3.14772e-12 Final line search alpha, max atom move = 1 3.14772e-12 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1588 | 2.1588 | 2.1588 | 0.0 | 77.99 Neigh | 0.29654 | 0.29654 | 0.29654 | 0.0 | 10.71 Comm | 0.099524 | 0.099524 | 0.099524 | 0.0 | 3.60 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.01 Modify | 0.016984 | 0.016984 | 0.016984 | 0.0 | 0.61 Other | | 0.196 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 220 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467878 -384.73378 -384.73378 171.01389 -121.45432 29.849936 604.64607 -384.73378 0 467900 -384.73562 -384.73562 3.1217761 5.2040406 3.2707914 0.89049623 -384.73562 0 468000 -384.7358 -384.7358 5.001324 4.1923708 -3.4873875 14.298989 -384.7358 0 468100 -384.7358 -384.7358 1.5229295 2.6343903 2.2567807 -0.32238244 -384.7358 0 468200 -384.7358 -384.7358 0.49192406 0.24416672 0.4692446 0.76236084 -384.7358 0 468300 -384.7358 -384.7358 -0.16874989 -0.26137825 -0.14408429 -0.10078711 -384.7358 0 468400 -384.7358 -384.7358 0.06697015 -0.032084618 0.088568723 0.14442635 -384.7358 0 468500 -384.7358 -384.7358 0.10785728 0.18717355 0.11889757 0.017500728 -384.7358 0 468600 -384.7358 -384.7358 0.19846898 0.11834337 0.24725607 0.22980748 -384.7358 0 468700 -384.7358 -384.7358 0.0076882947 0.0023793493 0.017039133 0.0036464016 -384.7358 0 468800 -384.7358 -384.7358 0.00048769331 -0.0011666204 0.0016538853 0.00097581504 -384.7358 0 468900 -384.7358 -384.7358 7.2602946e-05 -5.1406309e-05 0.00015146515 0.00011774999 -384.7358 0 469000 -384.7358 -384.7358 1.0087171e-08 1.4596692e-08 3.1069314e-09 1.2557889e-08 -384.7358 0 469095 -384.7358 -384.7358 -3.2718911e-09 -3.6793644e-09 -3.8290669e-09 -2.307242e-09 -384.7358 0 Loop time of 2.67598 on 1 procs for 1217 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 = -384.73378352 -384.735802736 -384.735802736 Force two-norm initial, final = 0.502779 6.57294e-12 Force max component initial, final = 0.466725 2.95618e-12 Final line search alpha, max atom move = 1 2.95618e-12 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2738 | 2.2738 | 2.2738 | 0.0 | 84.97 Neigh | 0.097216 | 0.097216 | 0.097216 | 0.0 | 3.63 Comm | 0.12811 | 0.12811 | 0.12811 | 0.0 | 4.79 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.0013342 | 0.0013342 | 0.0013342 | 0.0 | 0.05 Other | | 0.1753 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469095 -384.69648 -384.69648 181.58099 -53.075048 32.052074 565.76595 -384.69648 0 469100 -384.69762 -384.69762 -193.5502 -122.41678 -234.69511 -223.5387 -384.69762 0 469200 -384.6981 -384.6981 5.3653758 11.799632 11.212633 -6.9161378 -384.6981 0 469300 -384.6981 -384.6981 3.2674355 4.8859184 4.8476376 0.068750632 -384.6981 0 469400 -384.6981 -384.6981 1.0260712 1.4217032 1.4155561 0.24095432 -384.6981 0 469500 -384.6981 -384.6981 0.42732624 0.2393643 0.38215467 0.66045975 -384.6981 0 469600 -384.6981 -384.6981 0.19715569 -0.050399821 0.41004605 0.23182085 -384.6981 0 469700 -384.6981 -384.6981 0.028435577 0.017971572 -0.006395084 0.073730242 -384.6981 0 469800 -384.6981 -384.6981 -0.046647409 -0.098503679 -0.013005448 -0.0284331 -384.6981 0 469820 -384.6981 -384.6981 0.067505357 0.090059257 0.059156066 0.053300747 -384.6981 0 Loop time of 1.66837 on 1 procs for 725 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 = -384.696478721 -384.698103176 -384.698103176 Force two-norm initial, final = 0.462065 9.30835e-05 Force max component initial, final = 0.436801 6.95507e-05 Final line search alpha, max atom move = 1 6.95507e-05 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4494 | 1.4494 | 1.4494 | 0.0 | 86.88 Neigh | 0.062391 | 0.062391 | 0.062391 | 0.0 | 3.74 Comm | 0.048772 | 0.048772 | 0.048772 | 0.0 | 2.92 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.05 Other | | 0.1068 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469820 -384.66635 -384.66635 165.30103 -12.696362 23.920172 484.67927 -384.66635 0 469900 -384.66752 -384.66752 -0.56742438 2.3232273 -1.3102834 -2.715217 -384.66752 0 470000 -384.66753 -384.66753 0.62378452 -0.12754091 -0.13415208 2.1330466 -384.66753 0 470100 -384.66753 -384.66753 -1.1563243 -1.8066111 -1.0504628 -0.61189893 -384.66753 0 470200 -384.66753 -384.66753 -0.0079135927 -0.011605902 -0.010630868 -0.0015040089 -384.66753 0 470300 -384.66753 -384.66753 -0.0054556001 -0.0028189462 -0.0052927096 -0.0082551446 -384.66753 0 470400 -384.66753 -384.66753 -0.0015922072 -0.00034218641 -0.0038146977 -0.00061973746 -384.66753 0 470500 -384.66753 -384.66753 -0.00021910258 -0.00029678024 -0.00034747466 -1.3052836e-05 -384.66753 0 470600 -384.66753 -384.66753 7.6014532e-05 0.00010851608 4.6246171e-05 7.3281343e-05 -384.66753 0 470700 -384.66753 -384.66753 -3.9598974e-08 -4.2270171e-08 -5.0881431e-08 -2.5645319e-08 -384.66753 0 470758 -384.66753 -384.66753 -7.9737662e-09 -1.0922847e-08 -2.8786014e-10 -1.2710591e-08 -384.66753 0 Loop time of 2.12674 on 1 procs for 938 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 = -384.666354234 -384.667529708 -384.667529708 Force two-norm initial, final = 0.392696 1.31963e-11 Force max component initial, final = 0.374272 9.81463e-12 Final line search alpha, max atom move = 1 9.81463e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8387 | 1.8387 | 1.8387 | 0.0 | 86.45 Neigh | 0.07726 | 0.07726 | 0.07726 | 0.0 | 3.63 Comm | 0.047701 | 0.047701 | 0.047701 | 0.0 | 2.24 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.05 Other | | 0.1619 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470758 -384.644 -384.644 127.1875 -14.436879 13.272013 382.72736 -384.644 0 470800 -384.64464 -384.64464 -34.418396 -54.824517 -50.890263 2.459593 -384.64464 0 470900 -384.64468 -384.64468 -2.2311181 -2.3194124 -1.3112405 -3.0627014 -384.64468 0 471000 -384.64468 -384.64468 -0.043392869 -0.10123851 0.034346899 -0.063286996 -384.64468 0 471100 -384.64468 -384.64468 -0.012470835 -0.01370888 -0.021565003 -0.0021386218 -384.64468 0 471200 -384.64468 -384.64468 0.0068096771 0.008230124 0.0077671903 0.0044317171 -384.64468 0 471300 -384.64468 -384.64468 -0.00048817838 -0.00052939698 0.00026132179 -0.0011964599 -384.64468 0 471400 -384.64468 -384.64468 -0.00044052118 -0.00069883189 -0.00038521647 -0.00023751519 -384.64468 0 471500 -384.64468 -384.64468 8.9607396e-08 -1.8698838e-06 4.7204962e-06 -2.5817902e-06 -384.64468 0 471600 -384.64468 -384.64468 -4.6573121e-08 -5.9292419e-08 -7.5902911e-09 -7.2836652e-08 -384.64468 0 471611 -384.64468 -384.64468 3.4174444e-10 -3.1608023e-10 -2.1043188e-09 3.4456324e-09 -384.64468 0 Loop time of 1.56757 on 1 procs for 853 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.644000545 -384.644676531 -384.644676531 Force two-norm initial, final = 0.308556 5.48104e-12 Force max component initial, final = 0.295605 2.66112e-12 Final line search alpha, max atom move = 1 2.66112e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3001 | 1.3001 | 1.3001 | 0.0 | 82.94 Neigh | 0.04748 | 0.04748 | 0.04748 | 0.0 | 3.03 Comm | 0.089058 | 0.089058 | 0.089058 | 0.0 | 5.68 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.06 Other | | 0.1298 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471611 -384.62954 -384.62954 81.503316 -28.05499 6.0790422 266.48589 -384.62954 0 471700 -384.62982 -384.62982 -8.2651752 -13.581313 -13.543955 2.3297417 -384.62982 0 471800 -384.62983 -384.62983 -5.0094057 -7.6016632 -7.7526251 0.32607105 -384.62983 0 471900 -384.62983 -384.62983 -1.1780887 -1.6023115 -1.648774 -0.2831807 -384.62983 0 472000 -384.62983 -384.62983 0.044732328 0.048497585 0.10417981 -0.018480411 -384.62983 0 472100 -384.62983 -384.62983 0.06799635 0.069388417 -0.00051321204 0.13511384 -384.62983 0 472200 -384.62983 -384.62983 0.013956434 0.025329056 0.017608644 -0.001068398 -384.62983 0 472300 -384.62983 -384.62983 0.018684631 0.021133041 0.00021475854 0.034706092 -384.62983 0 472313 -384.62983 -384.62983 -0.0080357403 -0.0092806944 -0.0074790697 -0.0073474568 -384.62983 0 Loop time of 1.70221 on 1 procs for 702 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 = -384.629539991 -384.629827717 -384.629827717 Force two-norm initial, final = 0.214155 1.42567e-05 Force max component initial, final = 0.205854 7.17006e-06 Final line search alpha, max atom move = 1 7.17006e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3978 | 1.3978 | 1.3978 | 0.0 | 82.11 Neigh | 0.093681 | 0.093681 | 0.093681 | 0.0 | 5.50 Comm | 0.025335 | 0.025335 | 0.025335 | 0.0 | 1.49 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.05 Other | | 0.1845 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472313 -384.62317 -384.62317 50.695976 -8.0774485 4.5661562 155.59922 -384.62317 0 472400 -384.62325 -384.62325 -5.4713689 -4.2904911 -6.2192227 -5.9043928 -384.62325 0 472500 -384.62325 -384.62325 -0.5829534 -0.20537479 0.16326503 -1.7067504 -384.62325 0 472600 -384.62325 -384.62325 -0.30844422 -0.49668545 0.078490217 -0.50713742 -384.62325 0 472700 -384.62325 -384.62325 0.17766491 0.24276476 -0.32118165 0.61141161 -384.62325 0 472800 -384.62325 -384.62325 0.029550425 0.044243675 -0.028621812 0.073029411 -384.62325 0 472900 -384.62325 -384.62325 0.0053411726 0.11459738 -0.055745656 -0.04282821 -384.62325 0 472942 -384.62325 -384.62325 -0.030020222 -0.050858151 0.016094519 -0.055297035 -384.62325 0 Loop time of 1.0936 on 1 procs for 629 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.623170901 -384.623254059 -384.623254059 Force two-norm initial, final = 0.123076 6.59061e-05 Force max component initial, final = 0.120208 4.27182e-05 Final line search alpha, max atom move = 1 4.27182e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94875 | 0.94875 | 0.94875 | 0.0 | 86.75 Neigh | 0.045601 | 0.045601 | 0.045601 | 0.0 | 4.17 Comm | 0.021738 | 0.021738 | 0.021738 | 0.0 | 1.99 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.07 Other | | 0.07666 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 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 : 472942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472942 -384.62505 -384.62505 31.404916 41.162948 8.0263624 45.025437 -384.62505 0 473000 -384.62506 -384.62506 -0.82889762 -0.90640246 -0.90607728 -0.67421313 -384.62506 0 473100 -384.62506 -384.62506 -0.18083917 0.24328198 0.14565295 -0.93145243 -384.62506 0 473200 -384.62506 -384.62506 0.13668767 0.18502243 0.10688404 0.11815653 -384.62506 0 473300 -384.62506 -384.62506 0.032175019 0.015848614 0.071104371 0.0095720725 -384.62506 0 473400 -384.62506 -384.62506 0.085808558 0.068983751 0.069092683 0.11934924 -384.62506 0 473500 -384.62506 -384.62506 0.090266349 0.12441836 0.090438158 0.055942529 -384.62506 0 473600 -384.62506 -384.62506 0.012683598 0.013880667 0.0014808767 0.022689251 -384.62506 0 473700 -384.62506 -384.62506 -0.045890172 -0.071649276 -0.028312999 -0.037708242 -384.62506 0 473733 -384.62506 -384.62506 0.0034205001 0.0027423826 0.003280432 0.0042386857 -384.62506 0 Loop time of 1.31534 on 1 procs for 791 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 = -384.625049188 -384.625061155 -384.625061155 Force two-norm initial, final = 0.0487783 5.68301e-06 Force max component initial, final = 0.0347864 3.27481e-06 Final line search alpha, max atom move = 1 3.27481e-06 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1213 | 1.1213 | 1.1213 | 0.0 | 85.25 Neigh | 0.0041895 | 0.0041895 | 0.0041895 | 0.0 | 0.32 Comm | 0.041408 | 0.041408 | 0.041408 | 0.0 | 3.15 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.06 Other | | 0.1474 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473733 -384.63498 -384.63498 -1.3030563 65.018279 9.036197 -77.963645 -384.63498 0 473800 -384.63507 -384.63507 2.3269479 6.8774524 5.3795642 -5.2761729 -384.63507 0 473900 -384.63507 -384.63507 1.328846 0.57143947 -0.10722488 3.5223236 -384.63507 0 474000 -384.63507 -384.63507 0.51140221 1.1957789 -0.090802105 0.42922982 -384.63507 0 474100 -384.63507 -384.63507 0.04378083 -0.097637132 0.15197902 0.0770006 -384.63507 0 474200 -384.63507 -384.63507 0.0094080092 0.011931121 0.011586235 0.0047066716 -384.63507 0 474300 -384.63507 -384.63507 -6.9087627e-05 -9.6478869e-05 -1.9423404e-05 -9.1360606e-05 -384.63507 0 474400 -384.63507 -384.63507 1.7185084e-07 1.1158938e-06 -1.7158728e-06 1.1155315e-06 -384.63507 0 474403 -384.63507 -384.63507 5.2329005e-08 -1.4038916e-07 -2.6619254e-09 3.000381e-07 -384.63507 0 Loop time of 1.20905 on 1 procs for 670 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.634984192 -384.635071222 -384.635071222 Force two-norm initial, final = 0.0857619 3.34065e-10 Force max component initial, final = 0.0602361 2.31823e-10 Final line search alpha, max atom move = 1 2.31823e-10 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0215 | 1.0215 | 1.0215 | 0.0 | 84.49 Neigh | 0.026935 | 0.026935 | 0.026935 | 0.0 | 2.23 Comm | 0.038543 | 0.038543 | 0.038543 | 0.0 | 3.19 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.07 Other | | 0.1211 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 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 : 474403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474403 -384.65266 -384.65266 -58.885596 40.425573 2.669367 -219.75173 -384.65266 0 474500 -384.653 -384.653 -6.4231804 -10.171771 -10.049338 0.95156812 -384.653 0 474600 -384.65301 -384.65301 -3.0770177 -4.4723253 -4.48083 -0.2778979 -384.65301 0 474700 -384.65301 -384.65301 -1.4607301 -2.0134795 -2.0804121 -0.28829863 -384.65301 0 474800 -384.65301 -384.65301 -0.03960796 0.79219384 0.71575229 -1.62677 -384.65301 0 474900 -384.65301 -384.65301 0.032252342 0.067091057 0.0030806576 0.026585313 -384.65301 0 475000 -384.65301 -384.65301 0.041531156 0.13739742 0.028026242 -0.040830198 -384.65301 0 475100 -384.65301 -384.65301 0.023572535 0.030619301 0.0016798929 0.038418411 -384.65301 0 475200 -384.65301 -384.65301 0.0018202846 0.00063656082 0.0021306877 0.0026936052 -384.65301 0 475269 -384.65301 -384.65301 -0.0011208597 -0.002147248 0.00034464954 -0.0015599807 -384.65301 0 Loop time of 1.16975 on 1 procs for 866 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 = -384.652656033 -384.653006193 -384.653006193 Force two-norm initial, final = 0.18417 2.13464e-06 Force max component initial, final = 0.169781 1.65876e-06 Final line search alpha, max atom move = 1 1.65876e-06 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95199 | 0.95199 | 0.95199 | 0.0 | 81.38 Neigh | 0.069036 | 0.069036 | 0.069036 | 0.0 | 5.90 Comm | 0.029954 | 0.029954 | 0.029954 | 0.0 | 2.56 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.013167 | 0.013167 | 0.013167 | 0.0 | 1.13 Other | | 0.1054 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475269 -384.67792 -384.67792 -124.75194 6.6550176 -11.055503 -369.85533 -384.67792 0 475300 -384.67867 -384.67867 26.256277 48.597429 2.9583733 27.213027 -384.67867 0 475400 -384.67871 -384.67871 -0.78506874 3.1268243 -3.9081041 -1.5739264 -384.67871 0 475500 -384.67872 -384.67872 0.13622885 0.32960171 -0.23906577 0.31815062 -384.67872 0 475600 -384.67872 -384.67872 -0.04285599 0.16924935 -0.088624392 -0.20919293 -384.67872 0 475673 -384.67872 -384.67872 0.022097497 0.032310542 0.032461842 0.0015201065 -384.67872 0 Loop time of 0.789252 on 1 procs for 404 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 = -384.677918159 -384.678716901 -384.678716901 Force two-norm initial, final = 0.301301 3.89514e-05 Force max component initial, final = 0.285727 2.50734e-05 Final line search alpha, max atom move = 1 2.50734e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55817 | 0.55817 | 0.55817 | 0.0 | 70.72 Neigh | 0.024431 | 0.024431 | 0.024431 | 0.0 | 3.10 Comm | 0.059084 | 0.059084 | 0.059084 | 0.0 | 7.49 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.06 Other | | 0.147 | | | 18.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 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 : 475673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475673 -384.71074 -384.71074 -160.79058 18.825578 -18.207183 -482.99014 -384.71074 0 475700 -384.71198 -384.71198 12.828722 1.1716351 22.663688 14.650844 -384.71198 0 475800 -384.71209 -384.71209 11.421683 8.4289277 8.5599051 17.276216 -384.71209 0 475900 -384.7121 -384.7121 4.6080748 1.9042549 1.8551951 10.064774 -384.7121 0 476000 -384.7121 -384.7121 1.1999809 -0.04319584 -0.083050408 3.7261888 -384.7121 0 476100 -384.7121 -384.7121 -0.56958807 -0.0066218144 -1.2849718 -0.41717059 -384.7121 0 476200 -384.7121 -384.7121 0.099777071 0.19215081 -0.015408851 0.12258926 -384.7121 0 476300 -384.7121 -384.7121 0.0074329541 0.0059992036 0.0090272875 0.0072723712 -384.7121 0 476400 -384.7121 -384.7121 0.001324221 0.00080329485 0.0010301136 0.0021392547 -384.7121 0 476500 -384.7121 -384.7121 -1.7642988e-06 -1.6515632e-06 -1.5679746e-06 -2.0733585e-06 -384.7121 0 476569 -384.7121 -384.7121 1.3086981e-08 -4.1514684e-08 -5.5953066e-08 1.3672869e-07 -384.7121 0 Loop time of 1.58503 on 1 procs for 896 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.710736761 -384.712102381 -384.712102381 Force two-norm initial, final = 0.392394 1.37885e-10 Force max component initial, final = 0.373072 1.0562e-10 Final line search alpha, max atom move = 1 1.0562e-10 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3542 | 1.3542 | 1.3542 | 0.0 | 85.43 Neigh | 0.099139 | 0.099139 | 0.099139 | 0.0 | 6.25 Comm | 0.035623 | 0.035623 | 0.035623 | 0.0 | 2.25 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.07 Other | | 0.09484 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 178 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476569 -384.75069 -384.75069 -172.35322 66.73209 -21.541386 -562.25036 -384.75069 0 476600 -384.75242 -384.75242 -0.59594453 -14.423901 -1.3926639 14.028731 -384.75242 0 476700 -384.75251 -384.75251 10.095388 6.5307597 6.4796951 17.27571 -384.75251 0 476800 -384.75254 -384.75254 4.255838 1.4670318 1.3455541 9.954928 -384.75254 0 476900 -384.75254 -384.75254 1.1269716 0.05096886 -0.0088910516 3.3388369 -384.75254 0 477000 -384.75254 -384.75254 0.83878076 1.2576693 1.3578492 -0.099176264 -384.75254 0 477100 -384.75254 -384.75254 0.21927585 -0.11994859 0.42624089 0.35153524 -384.75254 0 477200 -384.75254 -384.75254 0.091758317 0.11121548 0.19905698 -0.034997509 -384.75254 0 477300 -384.75254 -384.75254 0.025821173 0.0084555519 0.017413091 0.051594877 -384.75254 0 477400 -384.75254 -384.75254 0.0074013635 0.0089996135 0.0036874338 0.0095170432 -384.75254 0 477500 -384.75254 -384.75254 0.00071206884 0.003768371 -0.0030319346 0.0013997701 -384.75254 0 477600 -384.75254 -384.75254 0.00023837495 0.00047802229 0.0002000343 3.7068262e-05 -384.75254 0 477700 -384.75254 -384.75254 2.8947397e-09 6.3264419e-10 7.6929839e-09 3.5859087e-10 -384.75254 0 477751 -384.75254 -384.75254 2.2296654e-09 5.3457314e-09 2.5102434e-09 -1.1669786e-09 -384.75254 0 Loop time of 2.0968 on 1 procs for 1182 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 = -384.750691701 -384.752541543 -384.752541543 Force two-norm initial, final = 0.459255 1.24136e-11 Force max component initial, final = 0.434201 4.12692e-12 Final line search alpha, max atom move = 1 4.12692e-12 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7174 | 1.7174 | 1.7174 | 0.0 | 81.91 Neigh | 0.14321 | 0.14321 | 0.14321 | 0.0 | 6.83 Comm | 0.048433 | 0.048433 | 0.048433 | 0.0 | 2.31 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.01 Modify | 0.0013616 | 0.0013616 | 0.0013616 | 0.0 | 0.06 Other | | 0.1861 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 226 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477751 -384.79627 -384.79627 -171.31882 118.08413 -22.938597 -609.102 -384.79627 0 477800 -384.79836 -384.79836 2.653174 45.25943 -36.12962 -1.170288 -384.79836 0 477900 -384.79846 -384.79846 -3.0133377 -1.3435596 -5.7425225 -1.9539311 -384.79846 0 478000 -384.79846 -384.79846 0.25145159 0.4834977 -0.10825996 0.37911702 -384.79846 0 478100 -384.79846 -384.79846 1.5719086 0.90436778 1.4267319 2.3846261 -384.79846 0 478200 -384.79846 -384.79846 0.0071242066 -0.0057161013 0.023412504 0.0036762176 -384.79846 0 478300 -384.79846 -384.79846 0.0016215946 0.00019322182 0.002621605 0.002049957 -384.79846 0 478400 -384.79846 -384.79846 0.0001959818 0.00053337303 -0.00030658209 0.00036115445 -384.79846 0 478500 -384.79846 -384.79846 -3.2886249e-06 -1.0310501e-05 -1.3184129e-05 1.3628755e-05 -384.79846 0 478543 -384.79846 -384.79846 6.0410109e-08 1.2783122e-07 9.4011205e-08 -4.0612094e-08 -384.79846 0 Loop time of 1.65872 on 1 procs for 792 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 = -384.796273444 -384.798460194 -384.798460194 Force two-norm initial, final = 0.503025 1.68546e-10 Force max component initial, final = 0.470282 9.86582e-11 Final line search alpha, max atom move = 1 9.86582e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3849 | 1.3849 | 1.3849 | 0.0 | 83.49 Neigh | 0.088055 | 0.088055 | 0.088055 | 0.0 | 5.31 Comm | 0.028744 | 0.028744 | 0.028744 | 0.0 | 1.73 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.05 Other | | 0.156 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478543 -384.84505 -384.84505 -162.83397 153.29079 -18.407375 -623.38532 -384.84505 0 478600 -384.84731 -384.84731 64.09356 73.402889 21.605435 97.272356 -384.84731 0 478700 -384.84739 -384.84739 6.7262809 15.73591 16.808795 -12.365862 -384.84739 0 478800 -384.84741 -384.84741 4.0830185 10.153696 10.414749 -8.3193902 -384.84741 0 478900 -384.84741 -384.84741 -0.11720232 -0.28284705 0.2072199 -0.27597982 -384.84741 0 479000 -384.84741 -384.84741 0.19672235 0.038947406 0.23854268 0.31267695 -384.84741 0 479100 -384.84741 -384.84741 0.047322956 0.012037581 0.039671505 0.090259781 -384.84741 0 479200 -384.84741 -384.84741 0.15579916 0.033090714 0.14934081 0.28496596 -384.84741 0 479300 -384.84741 -384.84741 0.097661006 0.24407545 0.073497338 -0.024589769 -384.84741 0 479400 -384.84741 -384.84741 0.11335526 -0.0029189247 0.27825929 0.064725406 -384.84741 0 479500 -384.84741 -384.84741 0.049058179 0.056580394 0.11100359 -0.020409447 -384.84741 0 479509 -384.84741 -384.84741 -0.049066607 -0.084348623 -0.081022493 0.018171296 -384.84741 0 Loop time of 1.59901 on 1 procs for 966 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 = -384.845052899 -384.847409087 -384.847409087 Force two-norm initial, final = 0.520201 9.61924e-05 Force max component initial, final = 0.481205 6.50829e-05 Final line search alpha, max atom move = 1 6.50829e-05 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1357 | 1.1357 | 1.1357 | 0.0 | 71.02 Neigh | 0.21602 | 0.21602 | 0.21602 | 0.0 | 13.51 Comm | 0.086088 | 0.086088 | 0.086088 | 0.0 | 5.38 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.06 Other | | 0.16 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 258 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479509 -384.89382 -384.89382 -163.77464 155.39738 -19.725216 -626.99608 -384.89382 0 479600 -384.89617 -384.89617 16.012371 -5.1631216 20.101739 33.098495 -384.89617 0 479700 -384.89621 -384.89621 2.5232284 2.3545516 1.9445065 3.270627 -384.89621 0 479800 -384.89621 -384.89621 -0.7228219 -0.88274718 -0.96959668 -0.31612185 -384.89621 0 479900 -384.89621 -384.89621 1.0914685 0.77440086 1.140339 1.3596656 -384.89621 0 480000 -384.89621 -384.89621 0.11314802 -0.0098721222 0.079270429 0.27004574 -384.89621 0 480100 -384.89621 -384.89621 -0.015538865 -0.015582349 -0.013398149 -0.017636098 -384.89621 0 480163 -384.89621 -384.89621 0.00074261782 0.0012676566 0.0016774948 -0.00071729797 -384.89621 0 Loop time of 1.33619 on 1 procs for 654 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.893818765 -384.896210244 -384.896210244 Force two-norm initial, final = 0.523079 2.27716e-06 Force max component initial, final = 0.483899 1.29442e-06 Final line search alpha, max atom move = 1 1.29442e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.086 | 1.086 | 1.086 | 0.0 | 81.28 Neigh | 0.046663 | 0.046663 | 0.046663 | 0.0 | 3.49 Comm | 0.072701 | 0.072701 | 0.072701 | 0.0 | 5.44 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.06 Other | | 0.1299 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 88 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480163 -384.9392 -384.9392 -159.5626 132.13188 -23.53634 -587.28332 -384.9392 0 480200 -384.94116 -384.94116 -0.35197494 -6.2355398 0.68987057 4.4897444 -384.94116 0 480300 -384.94126 -384.94126 3.5160628 5.869431 7.244498 -2.5657406 -384.94126 0 480400 -384.94126 -384.94126 2.1717407 2.9292376 2.9643005 0.62168396 -384.94126 0 480500 -384.94126 -384.94126 0.67326062 1.0289068 1.0279266 -0.037051515 -384.94126 0 480600 -384.94126 -384.94126 -0.56774231 -0.13713654 -0.6636435 -0.90244688 -384.94126 0 480700 -384.94126 -384.94126 -0.019332208 -0.0043200428 -0.074113265 0.020436685 -384.94126 0 480800 -384.94126 -384.94126 -0.006492074 -0.006108818 -0.0068840515 -0.0064833526 -384.94126 0 480900 -384.94126 -384.94126 4.162629e-06 -5.4512331e-06 1.1918406e-05 6.0207139e-06 -384.94126 0 481000 -384.94126 -384.94126 1.4803474e-07 1.9339154e-07 5.4520003e-07 -2.9448736e-07 -384.94126 0 481040 -384.94126 -384.94126 1.5464436e-08 6.3613637e-09 6.9548257e-09 3.3077117e-08 -384.94126 0 Loop time of 1.91913 on 1 procs for 877 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 = -384.939197014 -384.941262813 -384.941262813 Force two-norm initial, final = 0.487099 2.68026e-11 Force max component initial, final = 0.453159 2.55287e-11 Final line search alpha, max atom move = 1 2.55287e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6173 | 1.6173 | 1.6173 | 0.0 | 84.27 Neigh | 0.10996 | 0.10996 | 0.10996 | 0.0 | 5.73 Comm | 0.031685 | 0.031685 | 0.031685 | 0.0 | 1.65 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.05 Other | | 0.1591 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 Neighbor list builds = 119 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481040 -384.97719 -384.97719 -144.3936 88.267046 -26.94318 -494.50466 -384.97719 0 481100 -384.9786 -384.9786 2.4987176 5.42704 5.1379765 -3.0688636 -384.9786 0 481200 -384.97865 -384.97865 1.2394948 3.7071035 -3.4719654 3.4833463 -384.97865 0 481300 -384.97865 -384.97865 -0.42308159 -0.40072798 -0.90703196 0.03851516 -384.97865 0 481400 -384.97865 -384.97865 0.10051909 0.11100092 0.036322949 0.15423341 -384.97865 0 481500 -384.97865 -384.97865 0.057927721 0.12612493 -0.10297765 0.15063588 -384.97865 0 481600 -384.97865 -384.97865 -0.00024731642 0.072743736 -0.089003735 0.01551805 -384.97865 0 481700 -384.97865 -384.97865 0.018130335 0.029563115 0.0066341459 0.018193744 -384.97865 0 481800 -384.97865 -384.97865 -0.00092567307 -0.00096426821 -0.00030109909 -0.0015116519 -384.97865 0 481900 -384.97865 -384.97865 -2.069895e-06 -2.0021201e-06 -2.0640855e-06 -2.1434794e-06 -384.97865 0 482000 -384.97865 -384.97865 -2.9078987e-08 -3.5141309e-08 -3.17381e-08 -2.0357551e-08 -384.97865 0 482013 -384.97865 -384.97865 1.4176951e-09 2.9103216e-09 1.4967344e-09 -1.5397058e-10 -384.97865 0 Loop time of 2.22379 on 1 procs for 973 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 = -384.977187107 -384.97865319 -384.97865319 Force two-norm initial, final = 0.406336 4.062e-12 Force max component initial, final = 0.381499 2.24439e-12 Final line search alpha, max atom move = 1 2.24439e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9012 | 1.9012 | 1.9012 | 0.0 | 85.49 Neigh | 0.10345 | 0.10345 | 0.10345 | 0.0 | 4.65 Comm | 0.048576 | 0.048576 | 0.048576 | 0.0 | 2.18 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.05 Other | | 0.1693 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 Neighbor list builds = 64 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 : 482013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482013 -385.00378 -385.00378 -111.07284 34.950872 -23.125687 -345.04371 -385.00378 0 482100 -385.00445 -385.00445 2.8530295 3.1025939 2.5555642 2.9009303 -385.00445 0 482200 -385.00445 -385.00445 0.31118842 0.35657917 -0.51812731 1.0951134 -385.00445 0 482300 -385.00445 -385.00445 -0.1539015 -0.53420533 0.12410473 -0.051603908 -385.00445 0 482400 -385.00445 -385.00445 0.17362453 0.30631073 0.654106 -0.43954315 -385.00445 0 482500 -385.00445 -385.00445 0.015607431 -0.011767426 0.04273601 0.015853708 -385.00445 0 482600 -385.00445 -385.00445 0.013017445 -0.0036445184 0.029196457 0.013500395 -385.00445 0 482700 -385.00445 -385.00445 -0.00097020356 -0.0034515037 -0.00062792765 0.0011688207 -385.00445 0 482800 -385.00445 -385.00445 -1.1961924e-05 -1.4493117e-05 -1.6782287e-05 -4.6103688e-06 -385.00445 0 482900 -385.00445 -385.00445 3.7742679e-10 3.0481693e-09 -4.0485668e-13 -1.9154841e-09 -385.00445 0 482921 -385.00445 -385.00445 3.8500146e-09 2.572312e-09 3.3507198e-09 5.6270119e-09 -385.00445 0 Loop time of 2.12292 on 1 procs for 908 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 = -385.003779324 -385.004454691 -385.004454691 Force two-norm initial, final = 0.280444 6.75949e-12 Force max component initial, final = 0.266148 4.34094e-12 Final line search alpha, max atom move = 1 4.34094e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8513 | 1.8513 | 1.8513 | 0.0 | 87.21 Neigh | 0.080707 | 0.080707 | 0.080707 | 0.0 | 3.80 Comm | 0.061174 | 0.061174 | 0.061174 | 0.0 | 2.88 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.05 Other | | 0.1284 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 482921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482921 -385.01547 -385.01547 -60.241379 -21.737206 -11.092132 -147.8948 -385.01547 0 483000 -385.01559 -385.01559 -0.21223564 -0.48011728 -0.62062383 0.46403418 -385.01559 0 483100 -385.01559 -385.01559 0.8318799 -0.4200007 1.0677632 1.8478772 -385.01559 0 483200 -385.01559 -385.01559 1.0243822 2.0816129 0.85756859 0.1339651 -385.01559 0 483300 -385.01559 -385.01559 -0.26496053 0.11398655 -0.64598107 -0.26288706 -385.01559 0 483400 -385.01559 -385.01559 -0.051298296 0.0090202875 -0.15299421 -0.0099209654 -385.01559 0 483500 -385.01559 -385.01559 -0.023705454 0.019482105 -0.042022493 -0.048575974 -385.01559 0 483600 -385.01559 -385.01559 0.0040112456 0.0088889904 0.0025551133 0.00058963317 -385.01559 0 483700 -385.01559 -385.01559 6.7494277e-07 5.4417032e-07 6.5368528e-07 8.2697272e-07 -385.01559 0 Loop time of 1.24295 on 1 procs for 779 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.015466252 -385.015593078 -385.015593078 Force two-norm initial, final = 0.120921 9.18771e-10 Force max component initial, final = 0.114066 6.37835e-10 Final line search alpha, max atom move = 1 6.37835e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1047 | 1.1047 | 1.1047 | 0.0 | 88.88 Neigh | 0.0071363 | 0.0071363 | 0.0071363 | 0.0 | 0.57 Comm | 0.022555 | 0.022555 | 0.022555 | 0.0 | 1.81 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.07 Other | | 0.1076 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 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 : 483700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483700 -385.01086 -385.01086 -0.9606001 -78.709572 5.5375562 70.290215 -385.01086 0 483800 -385.01093 -385.01093 -0.38011415 1.5069009 -2.4214805 -0.22576286 -385.01093 0 483900 -385.01093 -385.01093 -0.55270393 -0.67371438 -0.9412632 -0.043134221 -385.01093 0 484000 -385.01093 -385.01093 -0.0055542195 -0.01044381 -0.063891614 0.057672766 -385.01093 0 484100 -385.01093 -385.01093 0.001044243 0.0046531179 -0.0032836415 0.0017632527 -385.01093 0 484200 -385.01093 -385.01093 0.0013660599 0.0015218601 0.0029587364 -0.00038241693 -385.01093 0 484300 -385.01093 -385.01093 4.8659719e-05 8.9872329e-05 4.5814281e-06 5.1525398e-05 -385.01093 0 484400 -385.01093 -385.01093 -4.1745241e-07 -2.9664313e-06 2.029037e-06 -3.1496291e-07 -385.01093 0 484478 -385.01093 -385.01093 -9.6785322e-09 -6.1634272e-09 -5.6146768e-09 -1.7257493e-08 -385.01093 0 Loop time of 1.22539 on 1 procs for 778 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.010862903 -385.01093188 -385.01093188 Force two-norm initial, final = 0.0862326 1.81095e-11 Force max component initial, final = 0.0607022 1.33084e-11 Final line search alpha, max atom move = 1 1.33084e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0966 | 1.0966 | 1.0966 | 0.0 | 89.49 Neigh | 0.0079656 | 0.0079656 | 0.0079656 | 0.0 | 0.65 Comm | 0.023399 | 0.023399 | 0.023399 | 0.0 | 1.91 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.06 Other | | 0.09652 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 484478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484478 -384.99121 -384.99121 55.103928 -131.05422 22.058959 274.30705 -384.99121 0 484500 -384.99166 -384.99166 -3.9430353 -5.7033744 -8.1913316 2.0656001 -384.99166 0 484600 -384.9917 -384.9917 -1.4272596 -1.3093007 0.19381544 -3.1662935 -384.9917 0 484700 -384.9917 -384.9917 0.55454327 -0.14614337 0.98279498 0.82697819 -384.9917 0 484800 -384.9917 -384.9917 0.4529094 0.15527852 0.37684828 0.82660139 -384.9917 0 484900 -384.9917 -384.9917 0.043189293 0.018821362 0.024449028 0.086297489 -384.9917 0 485000 -384.9917 -384.9917 -0.031991689 -0.079161352 0.015479464 -0.032293179 -384.9917 0 485100 -384.9917 -384.9917 -0.0084183185 -0.022381021 -0.00085609258 -0.0020178422 -384.9917 0 485200 -384.9917 -384.9917 -0.0041137028 0.00076768981 -0.0029201442 -0.010188654 -384.9917 0 485300 -384.9917 -384.9917 0.00027302242 0.00037981024 0.00038423433 5.50227e-05 -384.9917 0 485400 -384.9917 -384.9917 1.5757976e-07 -2.8310873e-06 2.6477258e-06 6.5610069e-07 -384.9917 0 485500 -384.9917 -384.9917 6.2095049e-08 8.5088261e-08 2.9352465e-08 7.1844422e-08 -384.9917 0 485578 -384.9917 -384.9917 2.3020117e-08 4.3337424e-09 3.3702486e-08 3.1024122e-08 -384.9917 0 Loop time of 1.7294 on 1 procs for 1100 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 = -384.99120561 -384.991703687 -384.991703687 Force two-norm initial, final = 0.247062 3.81867e-11 Force max component initial, final = 0.21155 2.59921e-11 Final line search alpha, max atom move = 1 2.59921e-11 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4916 | 1.4916 | 1.4916 | 0.0 | 86.25 Neigh | 0.019613 | 0.019613 | 0.019613 | 0.0 | 1.13 Comm | 0.052188 | 0.052188 | 0.052188 | 0.0 | 3.02 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.0011823 | 0.0011823 | 0.0011823 | 0.0 | 0.07 Other | | 0.1646 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 485578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485578 -384.95989 -384.95989 96.463508 -172.98179 38.269296 424.10302 -384.95989 0 485600 -384.96093 -384.96093 -16.467234 -14.86767 -26.769199 -7.7648335 -384.96093 0 485700 -384.96099 -384.96099 -3.6796563 -9.6039591 -10.080644 8.6456346 -384.96099 0 485800 -384.961 -384.961 -2.1546424 -3.7991045 -3.9280411 1.2632183 -384.961 0 485900 -384.961 -384.961 -0.093412283 0.05700737 -0.24978983 -0.08745439 -384.961 0 486000 -384.961 -384.961 0.45309551 0.48583164 0.62910436 0.24435054 -384.961 0 486100 -384.961 -384.961 0.20889181 -0.0090103592 0.26113714 0.37454864 -384.961 0 486200 -384.961 -384.961 0.6736278 0.36748101 0.5576289 1.0957735 -384.961 0 486300 -384.961 -384.961 -0.34640804 -0.33945378 -0.4279402 -0.27183014 -384.961 0 486400 -384.961 -384.961 -0.0031589241 -0.035114162 -0.037205789 0.062843179 -384.961 0 486500 -384.961 -384.961 -0.0012054204 -0.00025622444 -0.00080340665 -0.00255663 -384.961 0 486596 -384.961 -384.961 0.00087149534 0.00053769604 0.00058747503 0.0014893149 -384.961 0 Loop time of 1.83139 on 1 procs for 1018 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.959889514 -384.961001074 -384.961001074 Force two-norm initial, final = 0.37271 1.34067e-06 Force max component initial, final = 0.32709 1.14841e-06 Final line search alpha, max atom move = 1 1.14841e-06 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4702 | 1.4702 | 1.4702 | 0.0 | 80.28 Neigh | 0.12801 | 0.12801 | 0.12801 | 0.0 | 6.99 Comm | 0.049901 | 0.049901 | 0.049901 | 0.0 | 2.72 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0010953 | 0.0010953 | 0.0010953 | 0.0 | 0.06 Other | | 0.1819 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 Neighbor list builds = 174 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486596 -384.92119 -384.92119 118.6588 -200.40788 50.955969 505.42832 -384.92119 0 486600 -384.92189 -384.92189 -608.10717 -552.83296 -1021.3568 -250.13179 -384.92189 0 486700 -384.92275 -384.92275 12.575473 5.9872859 19.99587 11.743263 -384.92275 0 486800 -384.92276 -384.92276 0.49624396 0.23498557 0.92961855 0.32412775 -384.92276 0 486900 -384.92276 -384.92276 0.30573606 0.18536901 0.28120711 0.45063205 -384.92276 0 487000 -384.92276 -384.92276 -0.0376561 -0.11982981 -0.16554082 0.17240232 -384.92276 0 487100 -384.92276 -384.92276 -0.036612414 0.043572354 -0.12795936 -0.025450235 -384.92276 0 487200 -384.92276 -384.92276 0.031603716 0.096984214 0.012779153 -0.014952221 -384.92276 0 487235 -384.92276 -384.92276 0.00049406552 0.035980696 -0.0013232766 -0.033175223 -384.92276 0 Loop time of 1.06078 on 1 procs for 639 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 = -384.921186431 -384.922755553 -384.922755553 Force two-norm initial, final = 0.443718 4.15392e-05 Force max component initial, final = 0.38985 2.77636e-05 Final line search alpha, max atom move = 1 2.77636e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92649 | 0.92649 | 0.92649 | 0.0 | 87.34 Neigh | 0.034916 | 0.034916 | 0.034916 | 0.0 | 3.29 Comm | 0.021548 | 0.021548 | 0.021548 | 0.0 | 2.03 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.06 Other | | 0.07705 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487235 -384.8915 -384.8915 145.34144 33.648668 -4.4020103 406.77767 -384.8915 0 487300 -384.89239 -384.89239 -0.04611895 4.9755037 -1.3801893 -3.7336712 -384.89239 0 487400 -384.8924 -384.8924 0.91074796 1.5287068 -0.067043474 1.2705805 -384.8924 0 487500 -384.8924 -384.8924 0.33175606 0.29132462 0.021698963 0.6822446 -384.8924 0 487600 -384.8924 -384.8924 -0.0072834058 0.051423814 0.60814189 -0.68141592 -384.8924 0 487700 -384.8924 -384.8924 0.0047164973 -0.043050575 0.046123217 0.011076849 -384.8924 0 487800 -384.8924 -384.8924 0.0012431559 -0.0075790302 0.0024580441 0.0088504537 -384.8924 0 487900 -384.8924 -384.8924 0.00074338212 0.00074390356 0.0016928994 -0.00020665655 -384.8924 0 488000 -384.8924 -384.8924 -5.5508071e-07 -2.3510347e-05 2.5844041e-05 -3.9989365e-06 -384.8924 0 488082 -384.8924 -384.8924 1.4452258e-11 4.7809006e-08 -3.8009114e-08 -9.756535e-09 -384.8924 0 Loop time of 1.76237 on 1 procs for 847 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 = -384.891502566 -384.892398958 -384.892398958 Force two-norm initial, final = 0.331752 6.68455e-11 Force max component initial, final = 0.313798 3.68875e-11 Final line search alpha, max atom move = 1 3.68875e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5402 | 1.5402 | 1.5402 | 0.0 | 87.40 Neigh | 0.028802 | 0.028802 | 0.028802 | 0.0 | 1.63 Comm | 0.047955 | 0.047955 | 0.047955 | 0.0 | 2.72 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.05 Other | | 0.1443 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 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 : 488082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488082 -384.84589 -384.84589 139.43273 -198.3087 41.601018 575.00589 -384.84589 0 488100 -384.84767 -384.84767 -53.577151 -36.768615 -45.538674 -78.424165 -384.84767 0 488200 -384.84787 -384.84787 -6.9306647 -5.8513433 -29.338204 14.397553 -384.84787 0 488300 -384.84788 -384.84788 0.58451325 1.454422 0.40038101 -0.10126327 -384.84788 0 488400 -384.84788 -384.84788 1.2496668 0.35454021 0.8621045 2.5323558 -384.84788 0 488500 -384.84788 -384.84788 0.1515366 0.2534876 0.11481424 0.086307968 -384.84788 0 488600 -384.84788 -384.84788 0.095836873 0.047185873 -0.01182415 0.2521489 -384.84788 0 488700 -384.84788 -384.84788 0.036980413 0.018105272 0.02644912 0.066386847 -384.84788 0 488800 -384.84788 -384.84788 6.4855652e-06 -8.9978912e-06 -3.4617304e-05 6.3071891e-05 -384.84788 0 488896 -384.84788 -384.84788 2.5498197e-08 6.8215564e-07 9.2861746e-08 -6.985228e-07 -384.84788 0 Loop time of 2.03156 on 1 procs for 814 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 = -384.845886396 -384.847875685 -384.847875685 Force two-norm initial, final = 0.496912 1.32701e-09 Force max component initial, final = 0.443635 5.38828e-10 Final line search alpha, max atom move = 1 5.38828e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6709 | 1.6709 | 1.6709 | 0.0 | 82.25 Neigh | 0.085853 | 0.085853 | 0.085853 | 0.0 | 4.23 Comm | 0.043274 | 0.043274 | 0.043274 | 0.0 | 2.13 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.05 Other | | 0.2304 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 Neighbor list builds = 67 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488896 -384.80233 -384.80233 151.41865 -165.02979 46.529251 572.75648 -384.80233 0 488900 -384.80318 -384.80318 -533.12191 -504.10224 -1038.7629 -56.5006 -384.80318 0 489000 -384.80419 -384.80419 -8.4098637 -13.818708 -15.039486 3.6286024 -384.80419 0 489100 -384.80421 -384.80421 -5.6281046 -10.426039 -10.622468 4.1641931 -384.80421 0 489200 -384.80421 -384.80421 -1.3083112 -2.2475667 -2.2360331 0.5586663 -384.80421 0 489300 -384.80421 -384.80421 -0.19989495 -0.32324982 -0.024700228 -0.2517348 -384.80421 0 489400 -384.80421 -384.80421 0.074675167 0.18763895 0.078636452 -0.042249896 -384.80421 0 489500 -384.80421 -384.80421 0.071579185 0.093285888 -0.01707778 0.13852945 -384.80421 0 489600 -384.80421 -384.80421 0.087709546 -0.24642163 0.26649068 0.24305959 -384.80421 0 489700 -384.80421 -384.80421 -0.0047359833 -0.007900589 0.00017550482 -0.0064828658 -384.80421 0 489800 -384.80421 -384.80421 -5.5475043e-05 -7.0132183e-08 0.00015297237 -0.00031932737 -384.80421 0 489900 -384.80421 -384.80421 4.0645669e-06 1.5488475e-05 7.8864518e-06 -1.1181226e-05 -384.80421 0 490000 -384.80421 -384.80421 1.3639163e-09 1.706469e-08 4.5257605e-09 -1.7498702e-08 -384.80421 0 490018 -384.80421 -384.80421 1.4060223e-09 -4.9029713e-08 -2.8532482e-08 8.1780261e-08 -384.80421 0 Loop time of 1.54758 on 1 procs for 1122 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.802332815 -384.804209384 -384.804209384 Force two-norm initial, final = 0.48725 8.89443e-11 Force max component initial, final = 0.441967 6.30949e-11 Final line search alpha, max atom move = 1 6.30949e-11 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2633 | 1.2633 | 1.2633 | 0.0 | 81.63 Neigh | 0.095974 | 0.095974 | 0.095974 | 0.0 | 6.20 Comm | 0.038241 | 0.038241 | 0.038241 | 0.0 | 2.47 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.02 Modify | 0.0012283 | 0.0012283 | 0.0012283 | 0.0 | 0.08 Other | | 0.1486 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 Neighbor list builds = 170 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490018 -384.76255 -384.76255 167.09199 -102.06013 48.519 554.81711 -384.76255 0 490100 -384.76421 -384.76421 5.0694024 11.130594 3.8543694 0.22324397 -384.76421 0 490200 -384.76422 -384.76422 0.088518996 -0.31632915 -0.042033004 0.62391914 -384.76422 0 490300 -384.76422 -384.76422 0.080067743 -0.037284166 0.0020221823 0.27546521 -384.76422 0 490400 -384.76422 -384.76422 -0.052649445 -0.02564233 -0.023078024 -0.10922798 -384.76422 0 490500 -384.76422 -384.76422 -0.0036259889 -0.0010660574 -0.0014445128 -0.0083673966 -384.76422 0 490600 -384.76422 -384.76422 -0.00058804319 0.00012112719 -0.0010045931 -0.00088066364 -384.76422 0 490700 -384.76422 -384.76422 -0.00013593896 -5.0353518e-05 -0.00013206028 -0.00022540308 -384.76422 0 490800 -384.76422 -384.76422 3.1633448e-08 3.3832295e-08 3.1138637e-08 2.9929412e-08 -384.76422 0 490811 -384.76422 -384.76422 -9.5026218e-09 -1.9686867e-09 -6.074976e-09 -2.0464203e-08 -384.76422 0 Loop time of 1.5782 on 1 procs for 793 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 = -384.762549991 -384.764216808 -384.764216808 Force two-norm initial, final = 0.460653 2.25395e-11 Force max component initial, final = 0.428191 1.57918e-11 Final line search alpha, max atom move = 1 1.57918e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3798 | 1.3798 | 1.3798 | 0.0 | 87.43 Neigh | 0.024062 | 0.024062 | 0.024062 | 0.0 | 1.52 Comm | 0.045938 | 0.045938 | 0.045938 | 0.0 | 2.91 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.06 Other | | 0.1273 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490811 -384.72868 -384.72868 172.49124 -37.683706 44.315515 510.84192 -384.72868 0 490900 -384.73 -384.73 -13.341862 -7.3350961 -8.6361805 -24.054311 -384.73 0 491000 -384.73001 -384.73001 -0.43442866 -0.16447767 -0.29762894 -0.84117936 -384.73001 0 491100 -384.73001 -384.73001 0.33323212 0.56066491 -0.048806101 0.48783754 -384.73001 0 491200 -384.73001 -384.73001 0.11223406 0.19242625 -0.049053375 0.19332931 -384.73001 0 491288 -384.73001 -384.73001 0.011811292 0.023171184 0.0054005547 0.0068621362 -384.73001 0 Loop time of 0.891284 on 1 procs for 477 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 = -384.728683489 -384.730011353 -384.730011353 Force two-norm initial, final = 0.416957 2.75329e-05 Force max component initial, final = 0.394327 1.78908e-05 Final line search alpha, max atom move = 1 1.78908e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74581 | 0.74581 | 0.74581 | 0.0 | 83.68 Neigh | 0.057444 | 0.057444 | 0.057444 | 0.0 | 6.45 Comm | 0.019475 | 0.019475 | 0.019475 | 0.0 | 2.19 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.08 Other | | 0.06774 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4383 ave 4383 max 4383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491288 -384.70204 -384.70204 154.97035 -2.329459 38.00726 429.23324 -384.70204 0 491300 -384.70278 -384.70278 -0.75927531 10.297934 6.4230535 -18.998814 -384.70278 0 491400 -384.70292 -384.70292 10.079044 1.6744081 10.525904 18.03682 -384.70292 0 491500 -384.70293 -384.70293 0.46187152 0.91627405 0.31817159 0.15116892 -384.70293 0 491600 -384.70293 -384.70293 -0.52412971 -0.2620215 -0.41012103 -0.9002466 -384.70293 0 491700 -384.70293 -384.70293 0.15613433 0.316913 0.18398166 -0.032491665 -384.70293 0 491800 -384.70293 -384.70293 0.0047880195 -0.0058345832 0.0004341318 0.01976451 -384.70293 0 491809 -384.70293 -384.70293 0.015377349 0.04719273 0.037428327 -0.038489009 -384.70293 0 Loop time of 0.952798 on 1 procs for 521 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 = -384.702042551 -384.702925791 -384.702925791 Force two-norm initial, final = 0.347755 5.79892e-05 Force max component initial, final = 0.331395 3.6443e-05 Final line search alpha, max atom move = 1 3.6443e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78051 | 0.78051 | 0.78051 | 0.0 | 81.92 Neigh | 0.06716 | 0.06716 | 0.06716 | 0.0 | 7.05 Comm | 0.020213 | 0.020213 | 0.020213 | 0.0 | 2.12 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.07 Other | | 0.08414 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491809 -384.68325 -384.68325 116.35694 -5.9876095 26.265166 328.79325 -384.68325 0 491900 -384.68372 -384.68372 -1.4230121 1.9440666 -0.14460175 -6.0685013 -384.68372 0 492000 -384.68373 -384.68373 -0.36405211 -1.6835702 -0.35738553 0.94879942 -384.68373 0 492100 -384.68373 -384.68373 -0.34008335 -0.29385593 -0.011866887 -0.71452724 -384.68373 0 492200 -384.68373 -384.68373 -0.024642561 0.086161565 -0.094000558 -0.066088689 -384.68373 0 492289 -384.68373 -384.68373 0.024625441 -0.016440949 0.065540202 0.024777071 -384.68373 0 Loop time of 0.705592 on 1 procs for 480 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.683247391 -384.683725539 -384.683725539 Force two-norm initial, final = 0.26473 5.76608e-05 Force max component initial, final = 0.253891 5.06175e-05 Final line search alpha, max atom move = 1 5.06175e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58838 | 0.58838 | 0.58838 | 0.0 | 83.39 Neigh | 0.024666 | 0.024666 | 0.024666 | 0.0 | 3.50 Comm | 0.016915 | 0.016915 | 0.016915 | 0.0 | 2.40 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.08 Other | | 0.075 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 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 : 492289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492289 -384.67255 -384.67255 73.08424 -8.8886646 15.133426 213.00796 -384.67255 0 492300 -384.67268 -384.67268 -2.4709308 15.570687 -15.664823 -7.3186567 -384.67268 0 492400 -384.67272 -384.67272 -1.993686 -5.4653724 -3.2965493 2.7808638 -384.67272 0 492500 -384.67272 -384.67272 0.28887437 0.23612202 0.41902973 0.21147137 -384.67272 0 492600 -384.67272 -384.67272 0.241496 0.58264714 0.098905882 0.042934966 -384.67272 0 492700 -384.67272 -384.67272 -0.13141825 -0.10669087 -0.10377937 -0.18378452 -384.67272 0 492800 -384.67272 -384.67272 -0.0051304058 0.073223068 0.014570016 -0.1031843 -384.67272 0 492900 -384.67272 -384.67272 0.10762948 0.12915759 0.158382 0.03534885 -384.67272 0 493000 -384.67272 -384.67272 -0.017309146 -0.018619916 -0.012143895 -0.021163627 -384.67272 0 493100 -384.67272 -384.67272 0.00015883712 0.00056254827 2.8435125e-06 -8.8880417e-05 -384.67272 0 493200 -384.67272 -384.67272 2.3595846e-07 -1.9766189e-06 -1.6263394e-06 4.3108337e-06 -384.67272 0 493300 -384.67272 -384.67272 1.5390626e-11 5.6386122e-09 1.8482236e-08 -2.4074677e-08 -384.67272 0 493326 -384.67272 -384.67272 4.4509908e-09 9.5003589e-09 4.4349529e-09 -5.8233952e-10 -384.67272 0 Loop time of 1.88648 on 1 procs for 1037 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 = -384.67254555 -384.672720077 -384.672720077 Force two-norm initial, final = 0.169905 1.27423e-11 Force max component initial, final = 0.164506 7.33791e-12 Final line search alpha, max atom move = 1 7.33791e-12 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6387 | 1.6387 | 1.6387 | 0.0 | 86.87 Neigh | 0.038142 | 0.038142 | 0.038142 | 0.0 | 2.02 Comm | 0.043772 | 0.043772 | 0.043772 | 0.0 | 2.32 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.0011764 | 0.0011764 | 0.0011764 | 0.0 | 0.06 Other | | 0.1644 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 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 : 493326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493326 -384.66994 -384.66994 43.601828 18.194537 8.9529777 103.65797 -384.66994 0 493400 -384.66997 -384.66997 -2.0771956 -3.3385862 -7.2537931 4.3607925 -384.66997 0 493500 -384.66998 -384.66998 0.29713884 1.124062 -0.10010703 -0.13253846 -384.66998 0 493600 -384.66998 -384.66998 -0.089083203 0.0023712419 -0.19564168 -0.073979169 -384.66998 0 493700 -384.66998 -384.66998 -0.035886073 0.084015729 -0.089525895 -0.10214805 -384.66998 0 493747 -384.66998 -384.66998 -0.067496995 -0.04944006 -0.069838577 -0.083212349 -384.66998 0 Loop time of 0.823048 on 1 procs for 421 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.669944058 -384.669975436 -384.669975436 Force two-norm initial, final = 0.0827063 9.31903e-05 Force max component initial, final = 0.0800619 6.42697e-05 Final line search alpha, max atom move = 1 6.42697e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72472 | 0.72472 | 0.72472 | 0.0 | 88.05 Neigh | 0.01757 | 0.01757 | 0.01757 | 0.0 | 2.13 Comm | 0.027678 | 0.027678 | 0.027678 | 0.0 | 3.36 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.05 Other | | 0.05254 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 493747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493747 -384.67541 -384.67541 11.622708 46.839402 3.7208397 -15.692118 -384.67541 0 493800 -384.67544 -384.67544 -0.27368828 -5.1842152 -0.76567361 5.128824 -384.67544 0 493900 -384.67545 -384.67545 -0.092693645 -0.22235135 -0.17940629 0.1236767 -384.67545 0 494000 -384.67545 -384.67545 -0.31653033 -0.17450142 -0.25346465 -0.52162491 -384.67545 0 494100 -384.67545 -384.67545 1.2274023 1.0337601 0.57459599 2.0738509 -384.67545 0 494200 -384.67545 -384.67545 -0.077359137 -0.043284053 -0.16987887 -0.018914489 -384.67545 0 494300 -384.67545 -384.67545 -0.0058818014 0.0017259165 -0.0054812183 -0.013890102 -384.67545 0 494391 -384.67545 -384.67545 0.0013547803 0.0025060014 0.00075171 0.00080662943 -384.67545 0 Loop time of 1.05503 on 1 procs for 644 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 = -384.675412482 -384.675445506 -384.675445506 Force two-norm initial, final = 0.0443484 2.13928e-06 Force max component initial, final = 0.0361789 1.93559e-06 Final line search alpha, max atom move = 1 1.93559e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91429 | 0.91429 | 0.91429 | 0.0 | 86.66 Neigh | 0.019706 | 0.019706 | 0.019706 | 0.0 | 1.87 Comm | 0.027869 | 0.027869 | 0.027869 | 0.0 | 2.64 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.06 Other | | 0.0924 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 494391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494391 -384.68882 -384.68882 -38.227571 37.812317 -4.7487642 -147.74627 -384.68882 0 494400 -384.68898 -384.68898 -38.439613 -44.181254 -32.097783 -39.039802 -384.68898 0 494500 -384.68902 -384.68902 0.81886875 1.5896545 1.5482482 -0.68129644 -384.68902 0 494600 -384.68902 -384.68902 -0.13971121 0.22189312 0.3885679 -1.0295947 -384.68902 0 494700 -384.68902 -384.68902 0.32373702 0.48845673 0.020319341 0.46243499 -384.68902 0 494800 -384.68902 -384.68902 -0.011856356 -0.0020340169 -0.019214033 -0.014321019 -384.68902 0 494900 -384.68902 -384.68902 -0.00079070604 -0.00046791049 -0.00019375013 -0.0017104575 -384.68902 0 495000 -384.68902 -384.68902 -0.0011152016 -0.0018479353 -0.00041927053 -0.0010783989 -384.68902 0 495100 -384.68902 -384.68902 -1.358031e-07 1.6436605e-06 -6.4967988e-06 4.4457289e-06 -384.68902 0 495171 -384.68902 -384.68902 4.3943317e-09 6.7242387e-09 5.2936136e-09 1.165143e-09 -384.68902 0 Loop time of 1.594 on 1 procs for 780 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 = -384.688816597 -384.68902326 -384.68902326 Force two-norm initial, final = 0.128376 1.3764e-11 Force max component initial, final = 0.11412 5.19339e-12 Final line search alpha, max atom move = 1 5.19339e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3359 | 1.3359 | 1.3359 | 0.0 | 83.81 Neigh | 0.034591 | 0.034591 | 0.034591 | 0.0 | 2.17 Comm | 0.038382 | 0.038382 | 0.038382 | 0.0 | 2.41 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.013008 | 0.013008 | 0.013008 | 0.0 | 0.82 Other | | 0.172 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 59 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495171 -384.70999 -384.70999 -96.074386 10.620798 -15.666817 -283.17714 -384.70999 0 495200 -384.71052 -384.71052 -35.335206 -40.833539 -66.920809 1.7487301 -384.71052 0 495300 -384.71055 -384.71055 0.92122017 2.0318825 -0.64423779 1.3760158 -384.71055 0 495400 -384.71055 -384.71055 0.14909794 -0.10741183 0.50932179 0.045383863 -384.71055 0 495500 -384.71055 -384.71055 0.19717019 0.3834855 0.10541786 0.10260722 -384.71055 0 495600 -384.71055 -384.71055 0.2318089 0.0091812399 0.21347416 0.47277132 -384.71055 0 495700 -384.71055 -384.71055 0.16836788 0.12584354 -0.04770958 0.42696969 -384.71055 0 495800 -384.71055 -384.71055 0.057990325 -0.12859374 0.17798507 0.12457964 -384.71055 0 495900 -384.71055 -384.71055 0.020822446 0.022604592 0.0093589609 0.030503785 -384.71055 0 496000 -384.71055 -384.71055 0.00043046508 0.00033646134 -0.0025558518 0.0035107857 -384.71055 0 496041 -384.71055 -384.71055 -8.109449e-05 5.9714267e-05 -0.0004046957 0.00010169796 -384.71055 0 Loop time of 2.05738 on 1 procs for 870 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 = -384.709988342 -384.710547531 -384.710547531 Force two-norm initial, final = 0.233511 4.94349e-07 Force max component initial, final = 0.218715 3.12526e-07 Final line search alpha, max atom move = 1 3.12526e-07 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7773 | 1.7773 | 1.7773 | 0.0 | 86.39 Neigh | 0.022147 | 0.022147 | 0.022147 | 0.0 | 1.08 Comm | 0.028903 | 0.028903 | 0.028903 | 0.0 | 1.40 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.05 Other | | 0.2278 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4383 ave 4383 max 4383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496041 -384.73865 -384.73865 -137.67792 13.734897 -23.936093 -402.83256 -384.73865 0 496100 -384.73962 -384.73962 -20.851879 -13.685507 -16.524577 -32.345553 -384.73962 0 496200 -384.73966 -384.73966 -11.570638 -4.6995221 -5.9754005 -24.03699 -384.73966 0 496300 -384.73967 -384.73967 -3.185494 -1.1568892 -1.4417848 -6.9578081 -384.73967 0 496400 -384.73967 -384.73967 -0.35148997 0.69961836 1.1426814 -2.8967696 -384.73967 0 496500 -384.73967 -384.73967 -0.33266553 0.19500686 -0.58935438 -0.60364907 -384.73967 0 496600 -384.73967 -384.73967 -0.11735276 -0.3039053 -0.08601914 0.037866165 -384.73967 0 496700 -384.73967 -384.73967 -0.20430772 -0.25337692 -0.42358059 0.064034346 -384.73967 0 496800 -384.73967 -384.73967 -5.3504748e-05 -0.025771609 0.014613422 0.010997673 -384.73967 0 496900 -384.73967 -384.73967 0.0005599564 -0.0096997861 0.0084533783 0.002926277 -384.73967 0 497000 -384.73967 -384.73967 0.00027886955 -0.0025590993 -0.00043759892 0.0038333069 -384.73967 0 497100 -384.73967 -384.73967 1.2046748e-05 0.00050063452 -0.00065645569 0.00019196141 -384.73967 0 497200 -384.73967 -384.73967 1.1078145e-08 2.3569136e-07 2.7606208e-07 -4.78519e-07 -384.73967 0 497265 -384.73967 -384.73967 -9.1138632e-08 -5.1021041e-08 -1.2177876e-07 -1.006161e-07 -384.73967 0 Loop time of 2.74431 on 1 procs for 1224 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 = -384.738652973 -384.739671631 -384.739671631 Force two-norm initial, final = 0.329642 1.28528e-10 Force max component initial, final = 0.311092 9.40265e-11 Final line search alpha, max atom move = 1 9.40265e-11 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.201 | 2.201 | 2.201 | 0.0 | 80.20 Neigh | 0.2027 | 0.2027 | 0.2027 | 0.0 | 7.39 Comm | 0.10352 | 0.10352 | 0.10352 | 0.0 | 3.77 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0013566 | 0.0013566 | 0.0013566 | 0.0 | 0.05 Other | | 0.2355 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 210 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497265 -384.77415 -384.77415 -152.14229 55.668885 -29.684659 -482.4111 -384.77415 0 497300 -384.77549 -384.77549 17.337297 32.427104 -0.2879406 19.872729 -384.77549 0 497400 -384.77558 -384.77558 -3.8214836 -1.4205277 -1.2966087 -8.7473143 -384.77558 0 497500 -384.77558 -384.77558 -0.29414375 -0.54418791 0.24379879 -0.58204212 -384.77558 0 497600 -384.77558 -384.77558 0.27012902 0.68460871 0.12206345 0.0037149132 -384.77558 0 497700 -384.77558 -384.77558 -0.013869225 -0.014368109 -0.014451112 -0.012788455 -384.77558 0 497800 -384.77558 -384.77558 2.5833377e-08 4.0042408e-06 -1.9922272e-05 1.5995532e-05 -384.77558 0 497900 -384.77558 -384.77558 -1.5678305e-07 1.2966678e-06 -2.2193799e-06 4.5236296e-07 -384.77558 0 498000 -384.77558 -384.77558 3.3007388e-08 4.7986593e-08 4.6773476e-08 4.2620968e-09 -384.77558 0 498014 -384.77558 -384.77558 3.9704166e-09 1.8959164e-08 -2.0447241e-09 -5.0031895e-09 -384.77558 0 Loop time of 0.827933 on 1 procs for 749 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 = -384.774151623 -384.775584388 -384.775584388 Force two-norm initial, final = 0.39603 1.54378e-11 Force max component initial, final = 0.372484 1.46349e-11 Final line search alpha, max atom move = 1 1.46349e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69962 | 0.69962 | 0.69962 | 0.0 | 84.50 Neigh | 0.033944 | 0.033944 | 0.033944 | 0.0 | 4.10 Comm | 0.023718 | 0.023718 | 0.023718 | 0.0 | 2.86 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.09 Other | | 0.06979 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 66 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 : 498014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498014 -384.81511 -384.81511 -149.53928 111.74283 -31.000992 -529.35968 -384.81511 0 498100 -384.81686 -384.81686 -1.8584667 -9.3886925 -5.3718026 9.1850951 -384.81686 0 498200 -384.81688 -384.81688 0.40314559 0.51762644 -0.54093591 1.2327462 -384.81688 0 498300 -384.81688 -384.81688 0.25062603 0.78621547 -0.20784097 0.17350359 -384.81688 0 498400 -384.81688 -384.81688 -0.046285303 -0.015357277 -0.10237455 -0.02112408 -384.81688 0 498500 -384.81688 -384.81688 -0.020091822 0.055498223 0.013961962 -0.12973565 -384.81688 0 498600 -384.81688 -384.81688 0.0075004073 -0.034699416 0.051570156 0.0056304827 -384.81688 0 498700 -384.81688 -384.81688 0.010703279 0.014488863 0.01112743 0.0064935443 -384.81688 0 498800 -384.81688 -384.81688 -9.8371663e-05 0.00083691898 0.00207209 -0.0032041239 -384.81688 0 498900 -384.81688 -384.81688 -9.5189331e-07 3.3666711e-07 3.4925054e-06 -6.6848524e-06 -384.81688 0 499000 -384.81688 -384.81688 -4.1286262e-09 4.131536e-09 -1.6030592e-08 -4.8682272e-10 -384.81688 0 499020 -384.81688 -384.81688 -9.7602632e-09 -1.9655212e-08 1.3670413e-08 -2.329599e-08 -384.81688 0 Loop time of 1.37428 on 1 procs for 1006 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 = -384.815112997 -384.816878155 -384.816878155 Force two-norm initial, final = 0.440489 2.86854e-11 Force max component initial, final = 0.408659 1.79869e-11 Final line search alpha, max atom move = 1 1.79869e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1844 | 1.1844 | 1.1844 | 0.0 | 86.18 Neigh | 0.02936 | 0.02936 | 0.02936 | 0.0 | 2.14 Comm | 0.045804 | 0.045804 | 0.045804 | 0.0 | 3.33 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.02 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.07 Other | | 0.1135 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4383 ave 4383 max 4383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499020 -384.85936 -384.85936 -145.2817 152.50145 -32.776047 -555.57051 -384.85936 0 499100 -384.86126 -384.86126 10.19957 14.213624 -6.2382426 22.62333 -384.86126 0 499200 -384.86129 -384.86129 -0.076619715 0.43421289 -0.88288126 0.21880922 -384.86129 0 499300 -384.86129 -384.86129 0.21131827 0.25630208 -0.023472986 0.4011257 -384.86129 0 499400 -384.86129 -384.86129 0.65841684 0.13389233 0.50832944 1.3330287 -384.86129 0 499500 -384.86129 -384.86129 -0.32540469 0.089821552 -0.45671737 -0.60931826 -384.86129 0 499600 -384.86129 -384.86129 -0.11401025 0.011683276 -0.17547725 -0.17823676 -384.86129 0 499700 -384.86129 -384.86129 -0.072550363 0.0012129456 -0.09012463 -0.1287394 -384.86129 0 499800 -384.86129 -384.86129 -0.0073014683 0.000143924 -0.011507944 -0.010540385 -384.86129 0 499900 -384.86129 -384.86129 -0.0013963584 -0.00019379169 -0.0017593074 -0.0022359761 -384.86129 0 499957 -384.86129 -384.86129 0.001620757 0.0012635648 0.0035049264 9.3779692e-05 -384.86129 0 Loop time of 1.63975 on 1 procs for 937 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 = -384.859356112 -384.861290871 -384.861290871 Force two-norm initial, final = 0.468097 3.09079e-06 Force max component initial, final = 0.42881 2.70481e-06 Final line search alpha, max atom move = 1 2.70481e-06 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3803 | 1.3803 | 1.3803 | 0.0 | 84.18 Neigh | 0.087232 | 0.087232 | 0.087232 | 0.0 | 5.32 Comm | 0.046451 | 0.046451 | 0.046451 | 0.0 | 2.83 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0010188 | 0.0010188 | 0.0010188 | 0.0 | 0.06 Other | | 0.1245 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 77 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 : 499957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499957 -384.90378 -384.90378 -141.39595 169.06814 -32.84912 -560.40688 -384.90378 0 500000 -384.90568 -384.90568 62.240975 72.204026 25.324753 89.194146 -384.90568 0 500100 -384.90576 -384.90576 -0.63558764 -0.14900528 0.90269038 -2.660448 -384.90576 0 500200 -384.90576 -384.90576 0.19322901 0.20097235 0.38023738 -0.0015227096 -384.90576 0 500300 -384.90576 -384.90576 0.18612695 0.23550188 -0.036694036 0.35957301 -384.90576 0 500400 -384.90576 -384.90576 -0.091302878 -0.12560679 -0.10699773 -0.041304116 -384.90576 0 500500 -384.90576 -384.90576 -0.010085765 -0.045762963 -0.02807215 0.043577818 -384.90576 0 500600 -384.90576 -384.90576 0.0079015981 0.0086003722 0.0080195413 0.0070848806 -384.90576 0 500655 -384.90576 -384.90576 -0.0036819844 -0.0039212533 -0.0045778577 -0.0025468421 -384.90576 0 Loop time of 1.20386 on 1 procs for 698 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 = -384.903782315 -384.905756465 -384.905756465 Force two-norm initial, final = 0.474578 5.40458e-06 Force max component initial, final = 0.432468 3.53224e-06 Final line search alpha, max atom move = 1 3.53224e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99848 | 0.99848 | 0.99848 | 0.0 | 82.94 Neigh | 0.03791 | 0.03791 | 0.03791 | 0.0 | 3.15 Comm | 0.030829 | 0.030829 | 0.030829 | 0.0 | 2.56 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.06 Other | | 0.1358 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 58 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 : 500655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500655 -384.94482 -384.94482 -131.1714 162.77702 -33.579777 -522.71143 -384.94482 0 500700 -384.94641 -384.94641 24.401844 3.5898607 62.108931 7.5067395 -384.94641 0 500800 -384.94649 -384.94649 5.8056318 -3.901291 9.8513687 11.466818 -384.94649 0 500900 -384.94649 -384.94649 -0.22481982 -0.66761822 -0.49658274 0.4897415 -384.94649 0 501000 -384.94649 -384.94649 0.22816448 0.32046752 0.14095531 0.22307062 -384.94649 0 501100 -384.94649 -384.94649 -0.056411164 -0.062054543 -0.17705308 0.069874129 -384.94649 0 501200 -384.94649 -384.94649 -0.075129333 -0.032813096 -0.17073036 -0.021844549 -384.94649 0 501300 -384.94649 -384.94649 -0.040515787 -0.10148292 -0.019678595 -0.00038585042 -384.94649 0 501400 -384.94649 -384.94649 -0.0032056318 -0.023368774 0.0053434623 0.0084084159 -384.94649 0 501500 -384.94649 -384.94649 2.5655204e-05 -0.00016608696 -0.00014890174 0.00039195431 -384.94649 0 501600 -384.94649 -384.94649 -5.3998453e-05 -2.9723742e-05 -0.00021982492 8.75533e-05 -384.94649 0 501700 -384.94649 -384.94649 -1.6586743e-05 -1.6809602e-05 -1.6314178e-05 -1.663645e-05 -384.94649 0 501800 -384.94649 -384.94649 7.6684121e-10 4.2430957e-09 -3.6055343e-09 1.6629623e-09 -384.94649 0 501812 -384.94649 -384.94649 4.1231407e-09 3.8272256e-10 1.8271589e-08 -6.284889e-09 -384.94649 0 Loop time of 1.39555 on 1 procs for 1157 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.944824196 -384.946491955 -384.946491955 Force two-norm initial, final = 0.442948 1.75295e-11 Force max component initial, final = 0.403306 1.40961e-11 Final line search alpha, max atom move = 1 1.40961e-11 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2134 | 1.2134 | 1.2134 | 0.0 | 86.95 Neigh | 0.036344 | 0.036344 | 0.036344 | 0.0 | 2.60 Comm | 0.033714 | 0.033714 | 0.033714 | 0.0 | 2.42 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.0011683 | 0.0011683 | 0.0011683 | 0.0 | 0.08 Other | | 0.1107 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 74 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 : 501812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501812 -384.97824 -384.97824 -110.54174 134.10298 -34.019016 -431.70918 -384.97824 0 501900 -384.97936 -384.97936 -2.9826758 4.8198274 -17.073844 3.3059891 -384.97936 0 502000 -384.97937 -384.97937 0.54923527 1.1305832 0.97479841 -0.45767585 -384.97937 0 502100 -384.97937 -384.97937 0.1882662 0.25140227 0.60527115 -0.29187483 -384.97937 0 502200 -384.97937 -384.97937 0.13222361 0.22789011 0.061066476 0.10771425 -384.97937 0 502300 -384.97937 -384.97937 0.051347666 0.13066978 0.034904276 -0.01153106 -384.97937 0 502400 -384.97937 -384.97937 -0.0040400055 0.026914073 -0.0040324022 -0.035001687 -384.97937 0 502408 -384.97937 -384.97937 -0.0060679888 -0.0045200293 -0.0093557375 -0.0043281994 -384.97937 0 Loop time of 0.734125 on 1 procs for 596 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 = -384.978236101 -384.979370362 -384.979370362 Force two-norm initial, final = 0.365273 1.12623e-05 Force max component initial, final = 0.33304 7.21681e-06 Final line search alpha, max atom move = 1 7.21681e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63637 | 0.63637 | 0.63637 | 0.0 | 86.68 Neigh | 0.024599 | 0.024599 | 0.024599 | 0.0 | 3.35 Comm | 0.018403 | 0.018403 | 0.018403 | 0.0 | 2.51 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.08 Other | | 0.05401 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 502408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502408 -384.99998 -384.99998 -77.12053 86.483152 -33.011978 -284.83276 -384.99998 0 502500 -385.00044 -385.00044 -4.7293056 -2.226647 -23.05778 11.096511 -385.00044 0 502600 -385.00045 -385.00045 4.7242567 5.1674286 3.5107243 5.4946172 -385.00045 0 502700 -385.00045 -385.00045 -3.0280857 -2.7504223 -2.2275786 -4.1062562 -385.00045 0 502800 -385.00045 -385.00045 0.12136264 0.31891188 0.15611197 -0.11093594 -385.00045 0 502900 -385.00045 -385.00045 0.16512976 0.063406907 0.14609378 0.2858886 -385.00045 0 503000 -385.00045 -385.00045 -0.0021123403 0.00087402461 -0.0020142583 -0.0051967874 -385.00045 0 503006 -385.00045 -385.00045 -0.024890748 -0.010220754 -0.023814637 -0.040636854 -385.00045 0 Loop time of 0.870141 on 1 procs for 598 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 = -384.999983508 -385.000446736 -385.000446736 Force two-norm initial, final = 0.24057 3.84202e-05 Force max component initial, final = 0.219704 3.13491e-05 Final line search alpha, max atom move = 1 3.13491e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75247 | 0.75247 | 0.75247 | 0.0 | 86.48 Neigh | 0.030797 | 0.030797 | 0.030797 | 0.0 | 3.54 Comm | 0.017661 | 0.017661 | 0.017661 | 0.0 | 2.03 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.07 Other | | 0.06852 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 66 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 : 503006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503006 -385.00684 -385.00684 -30.718695 28.605279 -25.946454 -94.814912 -385.00684 0 503100 -385.00689 -385.00689 -0.33671731 -0.80323315 -0.36559687 0.1586781 -385.00689 0 503200 -385.0069 -385.0069 0.018330426 -0.045231652 1.5597481 -1.4595251 -385.0069 0 503300 -385.0069 -385.0069 0.22939091 0.74723767 0.32984927 -0.3889142 -385.0069 0 503400 -385.0069 -385.0069 -0.05451454 -0.0083726502 -0.072196732 -0.082974236 -385.0069 0 503500 -385.0069 -385.0069 -0.0011788681 7.3956906e-05 -0.0013002742 -0.0023102871 -385.0069 0 503600 -385.0069 -385.0069 -8.0033908e-06 1.0273614e-05 2.235518e-06 -3.6519305e-05 -385.0069 0 503700 -385.0069 -385.0069 -9.6062389e-07 -2.4536219e-06 1.4121636e-06 -1.8404135e-06 -385.0069 0 503775 -385.0069 -385.0069 -1.0223787e-08 -1.2758917e-08 -1.7470858e-08 -4.4158403e-10 -385.0069 0 Loop time of 1.24859 on 1 procs for 769 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 = -385.006836967 -385.006895412 -385.006895412 Force two-norm initial, final = 0.0822633 2.31469e-11 Force max component initial, final = 0.0731292 1.34749e-11 Final line search alpha, max atom move = 1 1.34749e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0727 | 1.0727 | 1.0727 | 0.0 | 85.91 Neigh | 0.0057759 | 0.0057759 | 0.0057759 | 0.0 | 0.46 Comm | 0.048033 | 0.048033 | 0.048033 | 0.0 | 3.85 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.06 Other | | 0.1212 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 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 : 503775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503775 -384.99774 -384.99774 28.08523 -28.504272 -11.514818 124.27478 -384.99774 0 503800 -384.99787 -384.99787 -17.828077 -22.984076 -20.814789 -9.685367 -384.99787 0 503900 -384.99788 -384.99788 -0.11340731 1.3789048 -0.2313148 -1.4878119 -384.99788 0 504000 -384.99788 -384.99788 0.72972078 0.16605764 1.3440312 0.6790735 -384.99788 0 504100 -384.99788 -384.99788 -0.024081826 -0.029026524 -0.026792563 -0.016426392 -384.99788 0 504200 -384.99788 -384.99788 -0.00022978995 0.00082027919 -0.00080133227 -0.00070831676 -384.99788 0 504300 -384.99788 -384.99788 -3.3658575e-06 -0.00023719245 0.00028841077 -6.1315898e-05 -384.99788 0 504400 -384.99788 -384.99788 2.2791249e-07 4.1947764e-07 1.7707385e-07 8.7185966e-08 -384.99788 0 504500 -384.99788 -384.99788 5.0933735e-09 7.3827999e-09 4.0750726e-09 3.8222479e-09 -384.99788 0 504509 -384.99788 -384.99788 4.710267e-10 2.5353833e-09 -1.2417286e-09 1.1942536e-10 -384.99788 0 Loop time of 1.315 on 1 procs for 734 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 = -384.997736788 -384.997875957 -384.997875957 Force two-norm initial, final = 0.107402 4.2286e-12 Force max component initial, final = 0.0958484 1.9556e-12 Final line search alpha, max atom move = 1 1.9556e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1671 | 1.1671 | 1.1671 | 0.0 | 88.75 Neigh | 0.008249 | 0.008249 | 0.008249 | 0.0 | 0.63 Comm | 0.037712 | 0.037712 | 0.037712 | 0.0 | 2.87 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.06 Other | | 0.101 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4383 ave 4383 max 4383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504509 -384.97409 -384.97409 78.016415 -87.58211 1.6525055 319.97885 -384.97409 0 504600 -384.97477 -384.97477 -5.5606247 -10.519595 -17.196175 11.033896 -384.97477 0 504700 -384.97477 -384.97477 -0.37562883 -1.853666 -1.0621604 1.7889399 -384.97477 0 504800 -384.97477 -384.97477 -0.36350574 -0.015217217 -0.55925281 -0.51604719 -384.97477 0 504900 -384.97477 -384.97477 -0.040345082 -0.041518793 -0.13466414 0.055147688 -384.97477 0 505000 -384.97477 -384.97477 -0.0998673 -0.078202877 -0.10865736 -0.11274166 -384.97477 0 505100 -384.97477 -384.97477 -0.0032318904 -0.0022172999 0.0010609751 -0.0085393463 -384.97477 0 505200 -384.97477 -384.97477 -0.0077456086 0.0030245998 0.012578381 -0.038839806 -384.97477 0 505232 -384.97477 -384.97477 -0.0043301667 -0.037590328 0.018076565 0.0065232624 -384.97477 0 Loop time of 1.04676 on 1 procs for 723 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 = -384.974085688 -384.974771255 -384.974771255 Force two-norm initial, final = 0.271211 3.33564e-05 Force max component initial, final = 0.246793 2.89995e-05 Final line search alpha, max atom move = 1 2.89995e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90258 | 0.90258 | 0.90258 | 0.0 | 86.23 Neigh | 0.018377 | 0.018377 | 0.018377 | 0.0 | 1.76 Comm | 0.041457 | 0.041457 | 0.041457 | 0.0 | 3.96 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.08 Other | | 0.08331 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4383 ave 4383 max 4383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 505232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505232 -384.93922 -384.93922 112.07494 -142.62067 10.93521 467.91029 -384.93922 0 505300 -384.9406 -384.9406 -5.4098751 -6.6171006 17.613852 -27.226377 -384.9406 0 505400 -384.94062 -384.94062 -0.0085560112 -0.47205297 -0.066353006 0.51273794 -384.94062 0 505500 -384.94062 -384.94062 -0.017054877 -0.14884049 0.43032942 -0.33265356 -384.94062 0 505600 -384.94062 -384.94062 0.013787887 0.048469082 -0.21624842 0.209143 -384.94062 0 505700 -384.94062 -384.94062 -0.0022741807 0.00039809344 -0.003260051 -0.0039605845 -384.94062 0 505800 -384.94062 -384.94062 -1.6005578e-05 8.8545706e-05 -7.9292848e-05 -5.7269593e-05 -384.94062 0 505900 -384.94062 -384.94062 1.8873484e-05 4.4063791e-05 -0.00010585315 0.00011840981 -384.94062 0 506000 -384.94062 -384.94062 -4.3255049e-10 -2.2940655e-08 -2.0081476e-08 4.172448e-08 -384.94062 0 506027 -384.94062 -384.94062 3.1071471e-08 4.687022e-08 1.6941898e-08 2.9402295e-08 -384.94062 0 Loop time of 1.31516 on 1 procs for 795 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.939219943 -384.940615321 -384.940615321 Force two-norm initial, final = 0.398711 4.54632e-11 Force max component initial, final = 0.360916 3.61654e-11 Final line search alpha, max atom move = 1 3.61654e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.119 | 1.119 | 1.119 | 0.0 | 85.08 Neigh | 0.077376 | 0.077376 | 0.077376 | 0.0 | 5.88 Comm | 0.028664 | 0.028664 | 0.028664 | 0.0 | 2.18 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.07 Other | | 0.089 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 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 : 506027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506027 -384.89723 -384.89723 130.50831 -183.23572 20.055927 554.70471 -384.89723 0 506100 -384.89907 -384.89907 3.8868318 15.374385 8.9900416 -12.703931 -384.89907 0 506200 -384.8991 -384.8991 1.088981 0.60394467 1.2410105 1.421988 -384.8991 0 506300 -384.8991 -384.8991 0.25488347 0.47519149 -0.16083118 0.4502901 -384.8991 0 506400 -384.8991 -384.8991 0.23517532 0.027479833 0.20397037 0.47407575 -384.8991 0 506500 -384.8991 -384.8991 0.00015114801 0.00072742636 0.00058208594 -0.00085606826 -384.8991 0 506600 -384.8991 -384.8991 8.1923805e-05 0.00026934237 0.00012957494 -0.00015314589 -384.8991 0 506700 -384.8991 -384.8991 7.6746558e-06 1.5204285e-05 7.1911673e-06 6.2851529e-07 -384.8991 0 506800 -384.8991 -384.8991 -2.5040237e-08 -2.9320434e-08 -2.8048656e-08 -1.775162e-08 -384.8991 0 506843 -384.8991 -384.8991 2.9441316e-09 5.9421225e-09 3.4048362e-09 -5.1456391e-10 -384.8991 0 Loop time of 1.45388 on 1 procs for 816 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 = -384.897234315 -384.899095564 -384.899095564 Force two-norm initial, final = 0.476268 8.53111e-12 Force max component initial, final = 0.427918 4.58574e-12 Final line search alpha, max atom move = 1 4.58574e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1868 | 1.1868 | 1.1868 | 0.0 | 81.63 Neigh | 0.10063 | 0.10063 | 0.10063 | 0.0 | 6.92 Comm | 0.060668 | 0.060668 | 0.060668 | 0.0 | 4.17 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.08 Other | | 0.1044 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506843 -384.85179 -384.85179 139.95716 -198.83709 30.004033 588.70455 -384.85179 0 506900 -384.85383 -384.85383 -42.177708 -32.338356 -21.616842 -72.577927 -384.85383 0 507000 -384.85389 -384.85389 -7.0145532 -4.5662892 -11.529474 -4.947896 -384.85389 0 507100 -384.85389 -384.85389 -2.5739379 -2.3781479 -2.6622197 -2.6814462 -384.85389 0 507200 -384.85389 -384.85389 -0.09159821 -0.072433629 0.32409128 -0.52645228 -384.85389 0 507300 -384.85389 -384.85389 -0.029397628 -0.086434028 -0.04242397 0.040665115 -384.85389 0 507400 -384.85389 -384.85389 -0.0026181562 -0.00040125464 -0.0021642947 -0.0052889192 -384.85389 0 507500 -384.85389 -384.85389 -0.0012632699 -0.0026283232 -0.0013342728 0.00017278626 -384.85389 0 507600 -384.85389 -384.85389 -4.6333173e-08 2.3511051e-06 -2.5107852e-06 2.0680579e-08 -384.85389 0 507638 -384.85389 -384.85389 2.2731806e-07 1.4197419e-07 2.3741108e-07 3.0256891e-07 -384.85389 0 Loop time of 1.52526 on 1 procs for 795 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 = -384.85179373 -384.853893791 -384.853893791 Force two-norm initial, final = 0.50718 3.17449e-10 Force max component initial, final = 0.454206 2.33394e-10 Final line search alpha, max atom move = 1 2.33394e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1921 | 1.1921 | 1.1921 | 0.0 | 78.16 Neigh | 0.084545 | 0.084545 | 0.084545 | 0.0 | 5.54 Comm | 0.056162 | 0.056162 | 0.056162 | 0.0 | 3.68 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.06 Other | | 0.1913 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507638 -384.80646 -384.80646 149.56319 -181.93468 37.033169 593.59109 -384.80646 0 507700 -384.80843 -384.80843 15.251363 12.989325 14.002572 18.762192 -384.80843 0 507800 -384.80849 -384.80849 14.479142 6.165899 6.1177414 31.153787 -384.80849 0 507900 -384.8085 -384.8085 8.0590809 3.1614697 3.1717138 17.844059 -384.8085 0 508000 -384.80851 -384.80851 -0.065416088 -0.1253078 -0.070503426 -0.00043704408 -384.80851 0 508100 -384.80851 -384.80851 -0.051650032 0.0011885924 -0.073761004 -0.082377685 -384.80851 0 508200 -384.80851 -384.80851 -0.025925211 0.0061029673 -0.033592404 -0.050286195 -384.80851 0 508240 -384.80851 -384.80851 -0.0058171165 -0.0010173086 -0.016856808 0.00042276659 -384.80851 0 Loop time of 1.13356 on 1 procs for 602 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 = -384.806456507 -384.808505624 -384.808505624 Force two-norm initial, final = 0.507125 1.5141e-05 Force max component initial, final = 0.458046 1.30091e-05 Final line search alpha, max atom move = 1 1.30091e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8769 | 0.8769 | 0.8769 | 0.0 | 77.36 Neigh | 0.12589 | 0.12589 | 0.12589 | 0.0 | 11.11 Comm | 0.049039 | 0.049039 | 0.049039 | 0.0 | 4.33 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.06 Other | | 0.08088 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 216 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508240 -384.76411 -384.76411 164.4254 -127.78166 41.804061 579.25379 -384.76411 0 508300 -384.76594 -384.76594 -2.9586271 -15.468135 -1.7886531 8.3809067 -384.76594 0 508400 -384.76596 -384.76596 -0.14137913 1.4135365 -0.027269513 -1.8104044 -384.76596 0 508500 -384.76597 -384.76597 0.36426878 0.41928892 0.036862736 0.63665469 -384.76597 0 508600 -384.76597 -384.76597 -0.010771084 -0.030576121 -5.9636811e-05 -0.0016774934 -384.76597 0 508700 -384.76597 -384.76597 0.089470333 0.095295297 0.085385591 0.087730112 -384.76597 0 508800 -384.76597 -384.76597 0.042513387 0.011221632 0.081284088 0.03503444 -384.76597 0 508900 -384.76597 -384.76597 0.045910768 0.0022793255 0.077515511 0.057937468 -384.76597 0 509000 -384.76597 -384.76597 0.014000895 0.0085314673 0.015227538 0.018243678 -384.76597 0 509100 -384.76597 -384.76597 -0.00017338093 0.001022893 -0.0012758258 -0.00026721 -384.76597 0 509200 -384.76597 -384.76597 9.4513619e-07 2.6442168e-06 -5.4107511e-06 5.6019429e-06 -384.76597 0 509289 -384.76597 -384.76597 -1.9008739e-09 4.7905713e-09 -5.1576239e-09 -5.3355691e-09 -384.76597 0 Loop time of 1.91726 on 1 procs for 1049 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 = -384.764110209 -384.765965445 -384.765965445 Force two-norm initial, final = 0.484266 1.29592e-11 Force max component initial, final = 0.447053 4.11727e-12 Final line search alpha, max atom move = 1 4.11727e-12 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6541 | 1.6541 | 1.6541 | 0.0 | 86.27 Neigh | 0.040641 | 0.040641 | 0.040641 | 0.0 | 2.12 Comm | 0.062803 | 0.062803 | 0.062803 | 0.0 | 3.28 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.001333 | 0.001333 | 0.001333 | 0.0 | 0.07 Other | | 0.1582 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 59 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 : 509289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509289 -384.72712 -384.72712 173.78022 -62.095836 39.422445 544.01406 -384.72712 0 509300 -384.72841 -384.72841 20.968983 31.766156 41.487052 -10.34626 -384.72841 0 509400 -384.72866 -384.72866 6.586792 9.4868382 -2.4865254 12.760063 -384.72866 0 509500 -384.72866 -384.72866 2.3172708 3.286534 3.064817 0.60046138 -384.72866 0 509600 -384.72866 -384.72866 -0.39074401 -0.28550799 -0.31932415 -0.56739989 -384.72866 0 509700 -384.72866 -384.72866 0.019100723 0.24453359 -0.20808967 0.020858249 -384.72866 0 509800 -384.72866 -384.72866 -0.058238128 -0.069927793 -0.022661596 -0.082124994 -384.72866 0 509900 -384.72866 -384.72866 -0.059346345 -0.091810861 -0.069777712 -0.016450463 -384.72866 0 509972 -384.72866 -384.72866 -0.0020802818 -0.0023629093 0.00075289867 -0.0046308346 -384.72866 0 Loop time of 1.32295 on 1 procs for 683 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.72711729 -384.72866361 -384.72866361 Force two-norm initial, final = 0.445955 4.26929e-06 Force max component initial, final = 0.419934 3.57426e-06 Final line search alpha, max atom move = 1 3.57426e-06 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1046 | 1.1046 | 1.1046 | 0.0 | 83.50 Neigh | 0.041202 | 0.041202 | 0.041202 | 0.0 | 3.11 Comm | 0.039634 | 0.039634 | 0.039634 | 0.0 | 3.00 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.06 Other | | 0.1366 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 69 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 : 509972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509972 -384.69702 -384.69702 166.33634 -11.694913 35.128226 475.5757 -384.69702 0 510000 -384.69806 -384.69806 -0.73343184 7.8206327 1.9293812 -11.950309 -384.69806 0 510100 -384.69811 -384.69811 -10.746534 -17.758744 -17.73401 3.2531531 -384.69811 0 510200 -384.69813 -384.69813 -3.6916752 -5.7871865 -5.7157284 0.42788922 -384.69813 0 510300 -384.69813 -384.69813 -2.3884382 -3.1829689 -3.1399933 -0.84235237 -384.69813 0 510400 -384.69813 -384.69813 -0.51424998 -0.49790912 -1.1331338 0.088292965 -384.69813 0 510500 -384.69813 -384.69813 -0.20950479 0.10009896 -0.29384623 -0.43476709 -384.69813 0 510600 -384.69813 -384.69813 -0.24791357 -0.90225083 0.30814947 -0.14963934 -384.69813 0 510700 -384.69813 -384.69813 -0.0010723734 0.052750601 -0.032762399 -0.023205323 -384.69813 0 510800 -384.69813 -384.69813 4.0474337e-05 -0.00080056708 -0.00089989959 0.0018218897 -384.69813 0 510900 -384.69813 -384.69813 0.00033520065 0.00047417203 0.00024045557 0.00029097434 -384.69813 0 511000 -384.69813 -384.69813 -7.2171807e-06 -5.8505932e-06 -9.110657e-06 -6.690292e-06 -384.69813 0 511100 -384.69813 -384.69813 6.7268076e-08 -4.9191926e-08 1.5125776e-07 9.9738388e-08 -384.69813 0 511190 -384.69813 -384.69813 1.9447251e-09 7.822688e-11 2.1769548e-09 3.5789935e-09 -384.69813 0 Loop time of 2.80441 on 1 procs for 1218 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 = -384.697019249 -384.698128497 -384.698128497 Force two-norm initial, final = 0.385862 4.84172e-12 Force max component initial, final = 0.367176 2.76303e-12 Final line search alpha, max atom move = 1 2.76303e-12 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2826 | 2.2826 | 2.2826 | 0.0 | 81.39 Neigh | 0.21918 | 0.21918 | 0.21918 | 0.0 | 7.82 Comm | 0.096391 | 0.096391 | 0.096391 | 0.0 | 3.44 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.01 Modify | 0.0015097 | 0.0015097 | 0.0015097 | 0.0 | 0.05 Other | | 0.2044 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 178 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511190 -384.67459 -384.67459 132.16183 -6.3895643 24.074522 378.80053 -384.67459 0 511200 -384.67513 -384.67513 -24.847883 -9.8036576 -34.67418 -30.065812 -384.67513 0 511300 -384.67526 -384.67526 -6.5846018 -5.7375496 -7.3735698 -6.642686 -384.67526 0 511400 -384.67526 -384.67526 -0.4013015 -0.30501447 0.052469746 -0.95135979 -384.67526 0 511500 -384.67526 -384.67526 -0.060919279 -0.2044007 0.37816991 -0.35652704 -384.67526 0 511600 -384.67526 -384.67526 -0.012858243 -0.013998629 -0.010888213 -0.013687887 -384.67526 0 511700 -384.67526 -384.67526 -0.0029001841 -0.0042013768 2.041792e-05 -0.0045195934 -384.67526 0 511800 -384.67526 -384.67526 -0.0028244014 -0.0033185379 -0.0022079303 -0.0029467359 -384.67526 0 511900 -384.67526 -384.67526 0.00044688837 0.0033765052 0.0026737238 -0.0047095639 -384.67526 0 512000 -384.67526 -384.67526 7.4396556e-05 6.4587877e-05 7.3623965e-05 8.4977828e-05 -384.67526 0 512100 -384.67526 -384.67526 1.7468951e-09 1.9577649e-08 -1.9563658e-08 5.2266944e-09 -384.67526 0 512165 -384.67526 -384.67526 -1.2240854e-08 -3.2982077e-08 -2.6404597e-09 -1.1000257e-09 -384.67526 0 Loop time of 1.68532 on 1 procs for 975 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 = -384.674588806 -384.675259979 -384.675259979 Force two-norm initial, final = 0.305579 2.60011e-11 Force max component initial, final = 0.292513 2.54737e-11 Final line search alpha, max atom move = 1 2.54737e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4616 | 1.4616 | 1.4616 | 0.0 | 86.72 Neigh | 0.029999 | 0.029999 | 0.029999 | 0.0 | 1.78 Comm | 0.057672 | 0.057672 | 0.057672 | 0.0 | 3.42 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.06 Other | | 0.1349 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4383 ave 4383 max 4383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 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 : 512165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512165 -384.66018 -384.66018 87.038778 -17.635425 13.946093 264.80567 -384.66018 0 512200 -384.66046 -384.66046 -1.1494704 2.3306956 -4.1342758 -1.6448309 -384.66046 0 512300 -384.66047 -384.66047 1.4276679 2.9311685 2.8343843 -1.482549 -384.66047 0 512400 -384.66048 -384.66048 0.27636591 0.95001588 -0.12299963 0.0020814713 -384.66048 0 512500 -384.66048 -384.66048 0.22347345 0.29363983 0.13061135 0.24616916 -384.66048 0 512600 -384.66048 -384.66048 0.083157528 0.055492925 0.11242343 0.081556233 -384.66048 0 512700 -384.66048 -384.66048 -0.020696052 -0.0029713623 -0.0049529698 -0.054163823 -384.66048 0 512800 -384.66048 -384.66048 0.00046056775 8.9737803e-05 0.00068882798 0.00060313745 -384.66048 0 512900 -384.66048 -384.66048 -6.6833319e-08 1.0325564e-06 1.9874796e-06 -3.2205359e-06 -384.66048 0 512978 -384.66048 -384.66048 1.1781722e-08 6.0212961e-09 1.4755627e-08 1.4568242e-08 -384.66048 0 Loop time of 1.56149 on 1 procs for 813 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 = -384.660180862 -384.660475263 -384.660475263 Force two-norm initial, final = 0.212367 3.12976e-11 Force max component initial, final = 0.204518 1.13976e-11 Final line search alpha, max atom move = 1 1.13976e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2976 | 1.2976 | 1.2976 | 0.0 | 83.10 Neigh | 0.068467 | 0.068467 | 0.068467 | 0.0 | 4.38 Comm | 0.095244 | 0.095244 | 0.095244 | 0.0 | 6.10 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.06 Other | | 0.0991 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 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 : 512978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512978 -384.65387 -384.65387 53.954777 -1.1848305 8.9225039 154.12666 -384.65387 0 513000 -384.65394 -384.65394 2.6723759 1.9774302 0.7980846 5.2416127 -384.65394 0 513100 -384.65395 -384.65395 -0.65142793 0.66888605 -1.5419137 -1.0812561 -384.65395 0 513200 -384.65395 -384.65395 -0.27680043 0.10495343 -1.107137 0.17178227 -384.65395 0 513232 -384.65395 -384.65395 -0.0087607334 -0.0090324928 -0.0017935565 -0.015456151 -384.65395 0 Loop time of 0.651822 on 1 procs for 254 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 = -384.653867648 -384.653947894 -384.653947894 Force two-norm initial, final = 0.121823 3.00329e-05 Force max component initial, final = 0.11905 1.19382e-05 Final line search alpha, max atom move = 1 1.19382e-05 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54192 | 0.54192 | 0.54192 | 0.0 | 83.14 Neigh | 0.056419 | 0.056419 | 0.056419 | 0.0 | 8.66 Comm | 0.025384 | 0.025384 | 0.025384 | 0.0 | 3.89 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.04 Other | | 0.02775 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 513232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513232 -384.65569 -384.65569 28.718467 38.752965 6.9458373 40.4566 -384.65569 0 513300 -384.6557 -384.6557 -4.5081188 -4.0375854 -4.5049615 -4.9818093 -384.6557 0 513400 -384.6557 -384.6557 -0.23813121 -0.87642207 -0.30980171 0.47183015 -384.6557 0 513500 -384.6557 -384.6557 0.12400725 0.12145261 0.071688506 0.17888064 -384.6557 0 513600 -384.6557 -384.6557 -0.018372271 -0.079024706 0.0017629787 0.022144916 -384.6557 0 513700 -384.6557 -384.6557 -0.023515516 -0.050287569 -0.0050074101 -0.015251569 -384.6557 0 513800 -384.6557 -384.6557 0.0027319519 0.044805358 0.03458915 -0.071198652 -384.6557 0 513900 -384.6557 -384.6557 0.03929314 0.070141832 0.037423767 0.010313821 -384.6557 0 514000 -384.6557 -384.6557 -0.0057080514 0.027938786 -0.036649628 -0.0084133123 -384.6557 0 514100 -384.6557 -384.6557 -0.0038096181 -0.0025128869 -0.0037125159 -0.0052034515 -384.6557 0 514200 -384.6557 -384.6557 0.0001074488 0.00010407362 0.00013306681 8.5205961e-05 -384.6557 0 514300 -384.6557 -384.6557 -6.4608429e-07 -7.6884555e-07 -6.1332748e-07 -5.5607985e-07 -384.6557 0 514380 -384.6557 -384.6557 1.3874147e-08 3.5177661e-09 6.7946124e-08 -2.9841448e-08 -384.6557 0 Loop time of 1.94016 on 1 procs for 1148 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 = -384.655691254 -384.655703843 -384.655703843 Force two-norm initial, final = 0.0452783 5.7945e-11 Force max component initial, final = 0.0312511 5.24879e-11 Final line search alpha, max atom move = 1 5.24879e-11 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7183 | 1.7183 | 1.7183 | 0.0 | 88.57 Neigh | 0.022356 | 0.022356 | 0.022356 | 0.0 | 1.15 Comm | 0.046435 | 0.046435 | 0.046435 | 0.0 | 2.39 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0012429 | 0.0012429 | 0.0012429 | 0.0 | 0.06 Other | | 0.1516 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 514380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514380 -384.66553 -384.66553 -10.424772 52.79889 2.0583827 -86.131588 -384.66553 0 514400 -384.66563 -384.66563 -9.0701885 -1.5246395 -1.4176658 -24.26826 -384.66563 0 514500 -384.66563 -384.66563 0.18673701 0.50884581 -0.1204102 0.17177543 -384.66563 0 514600 -384.66563 -384.66563 2.2590185 2.4250079 1.5725887 2.7794588 -384.66563 0 514700 -384.66563 -384.66563 -0.035828407 -0.10033488 -0.073238053 0.06608771 -384.66563 0 514800 -384.66563 -384.66563 0.032803055 0.034198558 -0.0030176464 0.067228252 -384.66563 0 514900 -384.66563 -384.66563 0.037050453 0.072883002 0.018350842 0.019917515 -384.66563 0 514903 -384.66563 -384.66563 -0.0099886787 -0.014347613 -0.0091442741 -0.0064741487 -384.66563 0 Loop time of 0.771017 on 1 procs for 523 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 = -384.665533983 -384.665631248 -384.665631248 Force two-norm initial, final = 0.0862546 1.84257e-05 Force max component initial, final = 0.0665349 1.10826e-05 Final line search alpha, max atom move = 1 1.10826e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61987 | 0.61987 | 0.61987 | 0.0 | 80.40 Neigh | 0.014803 | 0.014803 | 0.014803 | 0.0 | 1.92 Comm | 0.02488 | 0.02488 | 0.02488 | 0.0 | 3.23 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.01 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.06 Other | | 0.1109 | | | 14.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 514903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514903 -384.68319 -384.68319 -66.63002 26.983511 -6.5612149 -220.31236 -384.68319 0 515000 -384.68355 -384.68355 -4.8292693 -2.7008931 -3.0051628 -8.781752 -384.68355 0 515100 -384.68356 -384.68356 -1.6833926 -0.59213763 -0.59199316 -3.866047 -384.68356 0 515200 -384.68356 -384.68356 -0.94983197 1.9474816 -4.1498061 -0.64717143 -384.68356 0 515300 -384.68356 -384.68356 -0.19975282 -0.40730464 0.34017332 -0.53212712 -384.68356 0 515400 -384.68356 -384.68356 0.0096432791 0.028207068 -0.014636734 0.015359503 -384.68356 0 515500 -384.68356 -384.68356 -0.0018542116 -0.0095585338 0.0016276036 0.0023682953 -384.68356 0 515600 -384.68356 -384.68356 0.043553345 0.039292486 0.037141778 0.054225772 -384.68356 0 515700 -384.68356 -384.68356 -0.0014874344 -0.0026465574 -0.0003083988 -0.0015073469 -384.68356 0 515800 -384.68356 -384.68356 -2.5631175e-05 -3.4956849e-05 -1.7863813e-05 -2.4072861e-05 -384.68356 0 515853 -384.68356 -384.68356 2.927579e-06 3.2796936e-06 2.6514897e-06 2.8515536e-06 -384.68356 0 Loop time of 1.26366 on 1 procs for 950 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.683192748 -384.683559278 -384.683559278 Force two-norm initial, final = 0.183656 4.22832e-09 Force max component initial, final = 0.170184 2.53315e-09 Final line search alpha, max atom move = 1 2.53315e-09 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0495 | 1.0495 | 1.0495 | 0.0 | 83.05 Neigh | 0.062391 | 0.062391 | 0.062391 | 0.0 | 4.94 Comm | 0.030881 | 0.030881 | 0.030881 | 0.0 | 2.44 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.07 Other | | 0.1198 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515853 -384.7085 -384.7085 -121.84245 6.8277554 -15.744132 -356.61097 -384.7085 0 515900 -384.70926 -384.70926 -1.676515 -20.826499 -4.1947719 19.991725 -384.70926 0 516000 -384.7093 -384.7093 9.6795893 3.3706162 3.7715638 21.896588 -384.7093 0 516100 -384.70931 -384.70931 4.4704878 1.6260772 1.7795784 10.005808 -384.70931 0 516200 -384.70931 -384.70931 0.77328477 -0.20199928 -0.16042114 2.6822747 -384.70931 0 516300 -384.70931 -384.70931 -0.1284276 -0.092139757 -0.28948785 -0.0036551812 -384.70931 0 516400 -384.70931 -384.70931 0.051686155 0.045304364 0.088316668 0.021437434 -384.70931 0 516500 -384.70931 -384.70931 0.061134127 0.028935061 0.077625603 0.076841716 -384.70931 0 516600 -384.70931 -384.70931 0.14093696 0.14843978 0.14982704 0.12454405 -384.70931 0 516700 -384.70931 -384.70931 7.1279181e-05 0.00012632332 -2.9538437e-05 0.00011705266 -384.70931 0 516800 -384.70931 -384.70931 -1.6354503e-06 -4.5068022e-06 -4.3702683e-06 3.9707196e-06 -384.70931 0 516884 -384.70931 -384.70931 2.8588866e-08 1.748164e-07 -2.1086336e-07 1.2181356e-07 -384.70931 0 Loop time of 1.5075 on 1 procs for 1031 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 = -384.708500933 -384.709309864 -384.709309864 Force two-norm initial, final = 0.291774 2.38017e-10 Force max component initial, final = 0.275444 1.62839e-10 Final line search alpha, max atom move = 1 1.62839e-10 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2415 | 1.2415 | 1.2415 | 0.0 | 82.36 Neigh | 0.10533 | 0.10533 | 0.10533 | 0.0 | 6.99 Comm | 0.046523 | 0.046523 | 0.046523 | 0.0 | 3.09 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.07 Other | | 0.113 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4383 ave 4383 max 4383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 192 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516884 -384.74118 -384.74118 -151.64051 28.615127 -22.508755 -461.02791 -384.74118 0 516900 -384.74228 -384.74228 -49.550662 -74.642209 -24.993498 -49.01628 -384.74228 0 517000 -384.74247 -384.74247 5.9437736 6.4919465 2.7951451 8.5442294 -384.74247 0 517100 -384.74248 -384.74248 -0.15853108 0.74572227 -0.5833125 -0.63800301 -384.74248 0 517200 -384.74248 -384.74248 0.053600752 0.060283771 0.045244199 0.055274288 -384.74248 0 517300 -384.74248 -384.74248 0.0080490503 0.0096288348 0.046237961 -0.031719645 -384.74248 0 517400 -384.74248 -384.74248 0.0035812353 0.0045862973 0.0018539575 0.0043034512 -384.74248 0 517420 -384.74248 -384.74248 0.0032214715 0.0011546259 0.0065620094 0.0019477792 -384.74248 0 Loop time of 0.943962 on 1 procs for 536 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 = -384.741179244 -384.742478768 -384.742478768 Force two-norm initial, final = 0.376376 5.95399e-06 Force max component initial, final = 0.356037 5.06653e-06 Final line search alpha, max atom move = 1 5.06653e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82907 | 0.82907 | 0.82907 | 0.0 | 87.83 Neigh | 0.037094 | 0.037094 | 0.037094 | 0.0 | 3.93 Comm | 0.019953 | 0.019953 | 0.019953 | 0.0 | 2.11 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.06 Other | | 0.05713 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4383 ave 4383 max 4383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517420 -384.78038 -384.78038 -158.57693 78.869368 -26.936498 -527.66367 -384.78038 0 517500 -384.78205 -384.78205 -9.4681953 7.4381375 -2.7554671 -33.087256 -384.78205 0 517600 -384.78207 -384.78207 -2.7514365 -3.470089 -4.8777021 0.093481594 -384.78207 0 517700 -384.78207 -384.78207 -0.34669578 -0.00088637971 -0.77712769 -0.26207327 -384.78207 0 517800 -384.78207 -384.78207 -0.21856333 -1.1231969 0.048197418 0.41930946 -384.78207 0 517900 -384.78207 -384.78207 -0.027719156 -0.023056554 -0.012555205 -0.04754571 -384.78207 0 518000 -384.78207 -384.78207 -0.0038045304 -0.00046451472 -0.0025820429 -0.0083670337 -384.78207 0 518100 -384.78207 -384.78207 -0.0011896373 0.00086921546 -0.0021185851 -0.0023195424 -384.78207 0 518200 -384.78207 -384.78207 1.0831107e-08 1.0111479e-07 1.493504e-08 -8.3556515e-08 -384.78207 0 518207 -384.78207 -384.78207 -7.0240623e-09 -5.6964883e-07 4.3458868e-07 1.1398796e-07 -384.78207 0 Loop time of 1.19245 on 1 procs for 787 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 = -384.780375055 -384.782070973 -384.782070973 Force two-norm initial, final = 0.433995 5.62395e-10 Force max component initial, final = 0.407421 4.39698e-10 Final line search alpha, max atom move = 1 4.39698e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.036 | 1.036 | 1.036 | 0.0 | 86.88 Neigh | 0.022826 | 0.022826 | 0.022826 | 0.0 | 1.91 Comm | 0.026194 | 0.026194 | 0.026194 | 0.0 | 2.20 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.07 Other | | 0.1063 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4383 ave 4383 max 4383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 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 : 518207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518207 -384.82437 -384.82437 -153.25533 131.92551 -26.394865 -565.29663 -384.82437 0 518300 -384.82632 -384.82632 3.6340402 11.149533 -0.16420269 -0.083209883 -384.82632 0 518400 -384.82635 -384.82635 -1.9146754 -0.72503614 0.19498314 -5.2139732 -384.82635 0 518500 -384.82635 -384.82635 0.38723567 0.19819425 1.0273525 -0.063839736 -384.82635 0 518600 -384.82635 -384.82635 1.1623537 0.43839734 2.4586475 0.59001611 -384.82635 0 518700 -384.82635 -384.82635 0.20853698 -0.032314582 0.2479266 0.40999891 -384.82635 0 518800 -384.82635 -384.82635 0.052203677 0.11100907 -0.011751993 0.057353953 -384.82635 0 518900 -384.82635 -384.82635 0.046225973 -0.013804232 0.053715258 0.098766891 -384.82635 0 519000 -384.82635 -384.82635 0.0025698813 -0.0025829262 0.010811223 -0.00051865315 -384.82635 0 519100 -384.82635 -384.82635 0.0010094885 0.0013647115 0.0010214949 0.00064225923 -384.82635 0 519185 -384.82635 -384.82635 -9.7279102e-05 0.00014360361 -0.00025739288 -0.00017804803 -384.82635 0 Loop time of 1.26617 on 1 procs for 978 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 = -384.824369736 -384.826347244 -384.826347244 Force two-norm initial, final = 0.471596 3.21949e-07 Force max component initial, final = 0.436391 1.98663e-07 Final line search alpha, max atom move = 1 1.98663e-07 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0789 | 1.0789 | 1.0789 | 0.0 | 85.21 Neigh | 0.053047 | 0.053047 | 0.053047 | 0.0 | 4.19 Comm | 0.033419 | 0.033419 | 0.033419 | 0.0 | 2.64 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.09 Other | | 0.09955 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519185 -384.87055 -384.87055 -150.77095 159.9837 -27.297945 -584.9986 -384.87055 0 519200 -384.87237 -384.87237 -138.39202 -52.260186 -273.77747 -89.138393 -384.87237 0 519300 -384.87264 -384.87264 8.6760309 7.4071095 8.5975052 10.023478 -384.87264 0 519400 -384.87265 -384.87265 7.2361267 4.7245082 4.7219767 12.261895 -384.87265 0 519500 -384.87266 -384.87266 1.3558649 -0.93834396 1.6653073 3.3406314 -384.87266 0 519600 -384.87266 -384.87266 -0.22965028 -0.60952006 0.31444337 -0.39387413 -384.87266 0 519700 -384.87266 -384.87266 -0.20447159 -0.81978896 0.2153163 -0.0089421058 -384.87266 0 519800 -384.87266 -384.87266 -0.047540338 -0.089991668 -0.089735861 0.037106516 -384.87266 0 519900 -384.87266 -384.87266 -0.014058533 -0.021580235 -0.011774169 -0.0088211952 -384.87266 0 520000 -384.87266 -384.87266 -0.015500672 -0.0046412496 -0.046524497 0.0046637299 -384.87266 0 520100 -384.87266 -384.87266 -0.00049021153 -0.00020835698 -0.001168505 -9.3772598e-05 -384.87266 0 520200 -384.87266 -384.87266 -0.00010519825 -0.00016381799 -1.0135596e-05 -0.00014164116 -384.87266 0 520300 -384.87266 -384.87266 7.1499564e-07 6.4780907e-06 -5.5121262e-06 1.1790224e-06 -384.87266 0 520384 -384.87266 -384.87266 -6.8382677e-09 -6.0398048e-09 1.0940303e-08 -2.5415301e-08 -384.87266 0 Loop time of 1.88774 on 1 procs for 1199 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 = -384.870551446 -384.872655951 -384.872655951 Force two-norm initial, final = 0.491921 2.91247e-11 Force max component initial, final = 0.451513 1.96202e-11 Final line search alpha, max atom move = 1 1.96202e-11 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5498 | 1.5498 | 1.5498 | 0.0 | 82.10 Neigh | 0.16107 | 0.16107 | 0.16107 | 0.0 | 8.53 Comm | 0.04459 | 0.04459 | 0.04459 | 0.0 | 2.36 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.0012987 | 0.0012987 | 0.0012987 | 0.0 | 0.07 Other | | 0.1308 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 218 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520384 -384.91562 -384.91562 -144.88695 165.11425 -26.781001 -572.99411 -384.91562 0 520400 -384.91731 -384.91731 107.57318 5.7904365 50.680431 266.24868 -384.91731 0 520500 -384.91764 -384.91764 -42.800967 -20.712387 -58.535919 -49.154593 -384.91764 0 520600 -384.91765 -384.91765 -0.97852257 -1.0442108 -0.15991596 -1.7314409 -384.91765 0 520700 -384.91765 -384.91765 0.22887529 0.22166735 0.22166869 0.24328982 -384.91765 0 520800 -384.91765 -384.91765 0.0039569498 -0.0020328456 -0.0043238245 0.018227519 -384.91765 0 520900 -384.91765 -384.91765 0.0013614202 0.00083829791 -0.0029309559 0.0061769186 -384.91765 0 521000 -384.91765 -384.91765 -0.00022661753 0.00025917558 3.7440694e-05 -0.00097646885 -384.91765 0 521100 -384.91765 -384.91765 -3.664521e-07 -8.7961677e-05 3.7251738e-07 8.6489804e-05 -384.91765 0 521200 -384.91765 -384.91765 -3.6515851e-09 -2.8487886e-08 3.0672095e-08 -1.3138965e-08 -384.91765 0 521266 -384.91765 -384.91765 -2.2067595e-09 -5.2186981e-10 -4.6353922e-09 -1.4630165e-09 -384.91765 0 Loop time of 1.44672 on 1 procs for 882 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 = -384.915619632 -384.917649439 -384.917649439 Force two-norm initial, final = 0.482827 4.73424e-12 Force max component initial, final = 0.442167 3.57651e-12 Final line search alpha, max atom move = 1 3.57651e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2321 | 1.2321 | 1.2321 | 0.0 | 85.16 Neigh | 0.062288 | 0.062288 | 0.062288 | 0.0 | 4.31 Comm | 0.040042 | 0.040042 | 0.040042 | 0.0 | 2.77 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.07 Other | | 0.1112 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521266 -384.95581 -384.95581 -135.11704 143.35027 -30.411405 -518.28997 -384.95581 0 521300 -384.95732 -384.95732 17.143397 16.140397 33.22939 2.0604026 -384.95732 0 521400 -384.95742 -384.95742 -0.48570911 -0.9669895 -0.81298994 0.32285212 -384.95742 0 521500 -384.95743 -384.95743 -0.20153887 1.8718983 -0.95816741 -1.5183475 -384.95743 0 521600 -384.95743 -384.95743 0.21398256 0.10183763 0.11368416 0.4264259 -384.95743 0 521700 -384.95743 -384.95743 0.073795541 0.090927787 0.017278103 0.11318073 -384.95743 0 521800 -384.95743 -384.95743 0.037398652 0.052741613 0.072631566 -0.013177222 -384.95743 0 521900 -384.95743 -384.95743 -0.0037092136 -0.015199616 0.028234767 -0.024162792 -384.95743 0 522000 -384.95743 -384.95743 0.0014001162 -0.011599874 0.0087418402 0.0070583823 -384.95743 0 522100 -384.95743 -384.95743 -2.7294319e-06 -2.3860238e-06 -3.3360041e-06 -2.4662679e-06 -384.95743 0 522169 -384.95743 -384.95743 -3.7313986e-08 -1.8531942e-08 -1.0430564e-08 -8.2979451e-08 -384.95743 0 Loop time of 1.11427 on 1 procs for 903 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 = -384.955806292 -384.95742638 -384.95742638 Force two-norm initial, final = 0.434782 9.89655e-11 Force max component initial, final = 0.399882 6.40358e-11 Final line search alpha, max atom move = 1 6.40358e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96456 | 0.96456 | 0.96456 | 0.0 | 86.56 Neigh | 0.038547 | 0.038547 | 0.038547 | 0.0 | 3.46 Comm | 0.028001 | 0.028001 | 0.028001 | 0.0 | 2.51 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.08 Other | | 0.08207 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 Neighbor list builds = 76 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 : 522169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522169 -384.98695 -384.98695 -111.87195 102.66672 -30.847761 -407.43481 -384.98695 0 522200 -384.98786 -384.98786 -2.5198942 7.5239614 -7.7855973 -7.2980468 -384.98786 0 522300 -384.98793 -384.98793 -0.080125295 0.046543594 0.69764337 -0.98456285 -384.98793 0 522400 -384.98793 -384.98793 -0.7325648 -0.69000032 -2.6002907 1.0925967 -384.98793 0 522500 -384.98793 -384.98793 -0.080773397 0.13298279 -0.0041202478 -0.37118273 -384.98793 0 522600 -384.98793 -384.98793 0.094148888 -0.015408758 0.24992242 0.047933002 -384.98793 0 522700 -384.98793 -384.98793 0.11769811 0.085581593 0.17479458 0.092718148 -384.98793 0 522800 -384.98793 -384.98793 0.04213362 0.13559423 0.043994095 -0.053187467 -384.98793 0 522900 -384.98793 -384.98793 -0.0059142887 -0.048312874 -0.012752373 0.043322381 -384.98793 0 523000 -384.98793 -384.98793 0.0062169719 0.0080551672 0.0069223851 0.0036733634 -384.98793 0 523100 -384.98793 -384.98793 0.0016092099 -0.0025610676 0.0034488159 0.0039398813 -384.98793 0 523200 -384.98793 -384.98793 0.015458337 0.012027337 0.029588312 0.0047593635 -384.98793 0 523295 -384.98793 -384.98793 -1.0687096e-05 -2.1910765e-05 -2.925797e-06 -7.2247273e-06 -384.98793 0 Loop time of 2.2042 on 1 procs for 1126 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.986949352 -384.987931411 -384.987931411 Force two-norm initial, final = 0.339522 4.88553e-08 Force max component initial, final = 0.314302 1.68967e-08 Final line search alpha, max atom move = 1 1.68967e-08 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9386 | 1.9386 | 1.9386 | 0.0 | 87.95 Neigh | 0.04334 | 0.04334 | 0.04334 | 0.0 | 1.97 Comm | 0.064417 | 0.064417 | 0.064417 | 0.0 | 2.92 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.0012391 | 0.0012391 | 0.0012391 | 0.0 | 0.06 Other | | 0.1564 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4383 ave 4383 max 4383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 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 : 523295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523295 -385.00519 -385.00519 -73.997484 48.075196 -28.044375 -242.02327 -385.00519 0 523300 -385.0054 -385.0054 -42.933044 -78.923347 107.50291 -157.3787 -385.0054 0 523400 -385.00551 -385.00551 0.23710639 0.85559941 -2.2419933 2.0977131 -385.00551 0 523500 -385.00551 -385.00551 0.78118589 0.74372063 0.69640132 0.90343571 -385.00551 0 523600 -385.00551 -385.00551 -0.16590417 -0.078397369 -0.17801087 -0.24130429 -385.00551 0 523700 -385.00551 -385.00551 -0.042542907 -0.11256711 0.067617051 -0.082678659 -385.00551 0 523800 -385.00551 -385.00551 -0.0067097769 -0.011847702 -0.017898699 0.0096170698 -385.00551 0 523900 -385.00551 -385.00551 -0.0026675358 -0.0066794148 -0.0038687573 0.0025455647 -385.00551 0 524000 -385.00551 -385.00551 -0.0076475311 -0.0086223505 -0.0080547142 -0.0062655286 -385.00551 0 524100 -385.00551 -385.00551 -5.3384594e-05 -5.6759662e-05 -5.0070425e-05 -5.3323696e-05 -385.00551 0 524200 -385.00551 -385.00551 -6.1541193e-07 -5.7546344e-07 -6.9883476e-07 -5.7193759e-07 -385.00551 0 524229 -385.00551 -385.00551 -1.3533375e-08 -1.1782194e-08 -9.2848517e-09 -1.9533078e-08 -385.00551 0 Loop time of 1.29346 on 1 procs for 934 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 = -385.005190925 -385.005514547 -385.005514547 Force two-norm initial, final = 0.199664 2.62491e-11 Force max component initial, final = 0.186677 1.50678e-11 Final line search alpha, max atom move = 1 1.50678e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.098 | 1.098 | 1.098 | 0.0 | 84.89 Neigh | 0.012442 | 0.012442 | 0.012442 | 0.0 | 0.96 Comm | 0.084512 | 0.084512 | 0.084512 | 0.0 | 6.53 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.02 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.08 Other | | 0.09731 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4383 ave 4383 max 4383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 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 : 524229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524229 -385.00789 -385.00789 -20.847877 -9.3857223 -16.301337 -36.856572 -385.00789 0 524300 -385.00791 -385.00791 0.12738851 -0.56725761 0.69460037 0.25482277 -385.00791 0 524400 -385.00791 -385.00791 1.3963043 1.1870516 -0.46246107 3.4643225 -385.00791 0 524500 -385.00791 -385.00791 0.24246231 1.7525716 -0.51573043 -0.50945422 -385.00791 0 524600 -385.00791 -385.00791 0.014230942 -0.001081179 0.0094028917 0.034371112 -385.00791 0 524700 -385.00791 -385.00791 0.0017305707 0.00097686127 0.0025234186 0.0016914321 -385.00791 0 524800 -385.00791 -385.00791 -8.4063923e-05 -0.00012844232 2.4928938e-05 -0.00014867839 -385.00791 0 524900 -385.00791 -385.00791 -4.9698349e-07 1.3423181e-06 -2.6612613e-06 -1.7200726e-07 -385.00791 0 525000 -385.00791 -385.00791 -6.5480114e-08 -4.4218726e-08 -1.3791964e-07 -1.4301981e-08 -385.00791 0 525081 -385.00791 -385.00791 4.0588601e-09 7.4637992e-09 3.0321557e-09 1.6806253e-09 -385.00791 0 Loop time of 1.08454 on 1 procs for 852 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 = -385.007885143 -385.007911149 -385.007911149 Force two-norm initial, final = 0.0356069 6.88663e-12 Force max component initial, final = 0.0284262 5.75642e-12 Final line search alpha, max atom move = 1 5.75642e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96997 | 0.96997 | 0.96997 | 0.0 | 89.44 Neigh | 0.0080466 | 0.0080466 | 0.0080466 | 0.0 | 0.74 Comm | 0.022944 | 0.022944 | 0.022944 | 0.0 | 2.12 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.08 Other | | 0.08258 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4383 ave 4383 max 4383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 525081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525081 -384.99475 -384.99475 38.52218 -66.266327 -1.1427958 182.97566 -384.99475 0 525100 -384.99498 -384.99498 -46.62094 -72.186691 -38.049832 -29.626298 -384.99498 0 525200 -384.995 -384.995 -0.721715 -2.5325741 2.4393367 -2.0719076 -384.995 0 525300 -384.995 -384.995 -0.33614518 0.60341573 -1.1520185 -0.45983275 -384.995 0 525400 -384.995 -384.995 -0.48652127 -0.63117324 -0.46937363 -0.35901693 -384.995 0 525500 -384.995 -384.995 0.070495132 0.036508941 0.16215604 0.012820411 -384.995 0 525600 -384.995 -384.995 0.0010536188 0.0011307192 0.0010230838 0.0010070534 -384.995 0 525700 -384.995 -384.995 2.7312117e-05 2.1420074e-05 3.2322674e-05 2.8193602e-05 -384.995 0 525753 -384.995 -384.995 5.2661851e-07 3.5379628e-07 9.3106979e-07 2.9498946e-07 -384.995 0 Loop time of 1.41615 on 1 procs for 672 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 = -384.994748864 -384.995001439 -384.995001439 Force two-norm initial, final = 0.160097 1.08149e-09 Force max component initial, final = 0.14112 7.18104e-10 Final line search alpha, max atom move = 1 7.18104e-10 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2565 | 1.2565 | 1.2565 | 0.0 | 88.73 Neigh | 0.057072 | 0.057072 | 0.057072 | 0.0 | 4.03 Comm | 0.019849 | 0.019849 | 0.019849 | 0.0 | 1.40 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.05 Other | | 0.08184 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 525753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525753 -384.96795 -384.96795 84.728396 -122.32694 11.679701 364.83242 -384.96795 0 525800 -384.96877 -384.96877 -14.349206 -17.087143 -7.5498797 -18.410595 -384.96877 0 525900 -384.9688 -384.9688 -1.366436 -0.26545864 -3.0010143 -0.8328351 -384.9688 0 526000 -384.9688 -384.9688 -1.6125172 -1.5520201 -2.1826924 -1.102839 -384.9688 0 526100 -384.9688 -384.9688 -0.18177073 -0.14980719 -0.11363927 -0.28186572 -384.9688 0 526200 -384.9688 -384.9688 0.036869918 0.05211855 0.032607355 0.025883849 -384.9688 0 526300 -384.9688 -384.9688 0.057620521 0.047755263 0.030762545 0.094343755 -384.9688 0 526400 -384.9688 -384.9688 -0.0019125779 -0.00351889 0.0015580636 -0.0037769073 -384.9688 0 526500 -384.9688 -384.9688 -0.0071043463 -0.0051680226 -0.0090250219 -0.0071199945 -384.9688 0 526600 -384.9688 -384.9688 2.4972865e-06 8.2912834e-06 -3.8753467e-06 3.0759228e-06 -384.9688 0 526700 -384.9688 -384.9688 6.6955874e-08 1.1033488e-07 -5.6681001e-08 1.4721374e-07 -384.9688 0 526764 -384.9688 -384.9688 4.0334582e-09 -1.0023402e-08 2.4958007e-09 1.9627975e-08 -384.9688 0 Loop time of 2.33968 on 1 procs for 1011 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 = -384.967950167 -384.968801205 -384.968801205 Force two-norm initial, final = 0.313576 1.78554e-11 Force max component initial, final = 0.281386 1.5136e-11 Final line search alpha, max atom move = 1 1.5136e-11 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0654 | 2.0654 | 2.0654 | 0.0 | 88.28 Neigh | 0.04617 | 0.04617 | 0.04617 | 0.0 | 1.97 Comm | 0.032949 | 0.032949 | 0.032949 | 0.0 | 1.41 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.05 Other | | 0.1938 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 51 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 : 526764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526764 -384.93123 -384.93123 114.40697 -169.60879 21.799167 491.03054 -384.93123 0 526800 -384.93267 -384.93267 11.874179 4.100377 16.914666 14.607493 -384.93267 0 526900 -384.93272 -384.93272 3.0547806 3.8770088 0.16397072 5.1233624 -384.93272 0 527000 -384.93272 -384.93272 0.45670655 0.51086741 0.48143374 0.37781849 -384.93272 0 527100 -384.93272 -384.93272 0.19209838 -0.014464592 0.27188614 0.31887358 -384.93272 0 527160 -384.93272 -384.93272 -0.0013237853 0.0096738178 0.018515917 -0.032161091 -384.93272 0 Loop time of 0.581318 on 1 procs for 396 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 = -384.931227041 -384.932720817 -384.932720817 Force two-norm initial, final = 0.423085 7.30417e-05 Force max component initial, final = 0.378751 2.48021e-05 Final line search alpha, max atom move = 1 2.48021e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48572 | 0.48572 | 0.48572 | 0.0 | 83.56 Neigh | 0.024458 | 0.024458 | 0.024458 | 0.0 | 4.21 Comm | 0.014486 | 0.014486 | 0.014486 | 0.0 | 2.49 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.08 Other | | 0.05613 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 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 : 527160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527160 -384.88869 -384.88869 129.15859 -197.3905 32.57344 552.29283 -384.88869 0 527200 -384.89048 -384.89048 0.14866106 -13.531284 -5.0217538 18.999021 -384.89048 0 527300 -384.89055 -384.89055 -1.4194972 4.1770632 -4.48542 -3.9501349 -384.89055 0 527400 -384.89055 -384.89055 -0.50469736 -0.89568298 1.2715414 -1.8899505 -384.89055 0 527500 -384.89055 -384.89055 -0.16218438 -0.36913168 0.02328464 -0.1407061 -384.89055 0 527600 -384.89055 -384.89055 -0.020255883 -0.021882919 -0.010455975 -0.028428755 -384.89055 0 527700 -384.89055 -384.89055 -0.035084689 -0.052249455 -0.00041956379 -0.052585047 -384.89055 0 527800 -384.89055 -384.89055 -0.00057405829 -0.00053095973 -0.00059482496 -0.0005963902 -384.89055 0 527900 -384.89055 -384.89055 2.1617884e-05 2.0963579e-05 2.3902241e-05 1.9987832e-05 -384.89055 0 528000 -384.89055 -384.89055 1.3427532e-07 2.8779579e-07 3.474347e-08 8.0286704e-08 -384.89055 0 528027 -384.89055 -384.89055 1.7734619e-08 -1.3297486e-08 -3.8807452e-10 6.6889416e-08 -384.89055 0 Loop time of 1.85796 on 1 procs for 867 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 = -384.888693785 -384.890551692 -384.890551692 Force two-norm initial, final = 0.478405 5.31145e-11 Force max component initial, final = 0.426059 5.15897e-11 Final line search alpha, max atom move = 1 5.15897e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5636 | 1.5636 | 1.5636 | 0.0 | 84.16 Neigh | 0.086519 | 0.086519 | 0.086519 | 0.0 | 4.66 Comm | 0.029141 | 0.029141 | 0.029141 | 0.0 | 1.57 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.06 Other | | 0.1775 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528027 -384.8605 -384.8605 144.39624 35.265337 -7.7146091 405.638 -384.8605 0 528100 -384.86135 -384.86135 -9.3988088 -3.3170067 -2.3773384 -22.502081 -384.86135 0 528200 -384.86136 -384.86136 0.2810401 0.78289542 0.17389241 -0.11366752 -384.86136 0 528300 -384.86137 -384.86137 0.78858118 0.13624548 0.88098666 1.3485114 -384.86137 0 528400 -384.86137 -384.86137 0.12626597 0.13825387 -0.11153266 0.35207671 -384.86137 0 528500 -384.86137 -384.86137 0.24602463 0.049958846 0.05009863 0.63801641 -384.86137 0 528600 -384.86137 -384.86137 0.053119227 0.032167206 0.010191167 0.11699931 -384.86137 0 528700 -384.86137 -384.86137 0.031909685 0.054312065 0.055465063 -0.014048073 -384.86137 0 528800 -384.86137 -384.86137 -0.00072784932 -0.0016164837 0.00053558098 -0.0011026452 -384.86137 0 528900 -384.86137 -384.86137 -0.00028834252 -0.00072126671 0.00012121225 -0.00026497312 -384.86137 0 529000 -384.86137 -384.86137 -1.9062583e-05 -1.8587666e-05 4.7743713e-05 -8.6343795e-05 -384.86137 0 529100 -384.86137 -384.86137 -2.4055707e-06 -1.5549313e-06 -3.1562763e-06 -2.5055046e-06 -384.86137 0 529170 -384.86137 -384.86137 -7.8275187e-08 -1.0401496e-07 -2.0652358e-07 7.5712973e-08 -384.86137 0 Loop time of 1.77512 on 1 procs for 1143 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.860496729 -384.86136524 -384.86136524 Force two-norm initial, final = 0.330307 1.90488e-10 Force max component initial, final = 0.312964 1.59372e-10 Final line search alpha, max atom move = 1 1.59372e-10 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5394 | 1.5394 | 1.5394 | 0.0 | 86.72 Neigh | 0.026258 | 0.026258 | 0.026258 | 0.0 | 1.48 Comm | 0.073472 | 0.073472 | 0.073472 | 0.0 | 4.14 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.0012803 | 0.0012803 | 0.0012803 | 0.0 | 0.07 Other | | 0.1345 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 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 : 529170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529170 -384.81237 -384.81237 148.12408 -192.14157 26.739053 609.77477 -384.81237 0 529200 -384.81445 -384.81445 -7.2487449 74.65238 -0.63694852 -95.761666 -384.81445 0 529300 -384.81457 -384.81457 -0.40693717 -1.009636 -1.1890809 0.97790542 -384.81457 0 529400 -384.81457 -384.81457 -1.3034391 -2.0793525 0.31146632 -2.142431 -384.81457 0 529500 -384.81457 -384.81457 -0.36568843 -0.67041622 -0.20324621 -0.22340287 -384.81457 0 529600 -384.81457 -384.81457 0.071775175 0.065190891 0.090322006 0.059812628 -384.81457 0 529700 -384.81457 -384.81457 -0.0020674353 0.0056041772 -0.027568203 0.01576172 -384.81457 0 529800 -384.81457 -384.81457 -0.0015939064 -0.00094102876 0.00013044033 -0.0039711308 -384.81457 0 529900 -384.81457 -384.81457 -9.2394874e-06 0.00012915351 -0.00013458752 -2.2284453e-05 -384.81457 0 530000 -384.81457 -384.81457 8.7734995e-09 -1.4018978e-08 2.3448532e-08 1.6890944e-08 -384.81457 0 530070 -384.81457 -384.81457 1.5236927e-09 -4.7328259e-11 -1.616739e-09 6.2351454e-09 -384.81457 0 Loop time of 1.05072 on 1 procs for 900 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 = -384.812365537 -384.814570061 -384.814570061 Force two-norm initial, final = 0.521916 8.92773e-12 Force max component initial, final = 0.470535 4.81039e-12 Final line search alpha, max atom move = 1 4.81039e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87603 | 0.87603 | 0.87603 | 0.0 | 83.37 Neigh | 0.039675 | 0.039675 | 0.039675 | 0.0 | 3.78 Comm | 0.040805 | 0.040805 | 0.040805 | 0.0 | 3.88 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.10 Other | | 0.093 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530070 -384.76767 -384.76767 161.77211 -151.67835 34.914875 602.07981 -384.76767 0 530100 -384.7696 -384.7696 -8.7684309 31.092635 -57.37768 -0.020247176 -384.7696 0 530200 -384.7697 -384.7697 7.2735678 8.389071 5.2373352 8.1942971 -384.7697 0 530300 -384.7697 -384.7697 0.0019508968 -0.38663801 -0.7218774 1.1143681 -384.7697 0 530400 -384.7697 -384.7697 0.41633998 0.29510528 0.86211934 0.091795309 -384.7697 0 530500 -384.7697 -384.7697 0.11904 0.28141675 0.087405337 -0.011702098 -384.7697 0 530600 -384.7697 -384.7697 0.083062925 0.21493015 0.02347884 0.010779786 -384.7697 0 530700 -384.7697 -384.7697 0.01447672 0.0052766706 0.018127425 0.020026066 -384.7697 0 530759 -384.7697 -384.7697 -0.03365378 0.012437725 -0.050313703 -0.063085364 -384.7697 0 Loop time of 1.04197 on 1 procs for 689 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 = -384.767665673 -384.769702874 -384.769702874 Force two-norm initial, final = 0.506744 6.53115e-05 Force max component initial, final = 0.46467 4.86799e-05 Final line search alpha, max atom move = 1 4.86799e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89675 | 0.89675 | 0.89675 | 0.0 | 86.06 Neigh | 0.033644 | 0.033644 | 0.033644 | 0.0 | 3.23 Comm | 0.022863 | 0.022863 | 0.022863 | 0.0 | 2.19 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.07 Other | | 0.08788 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530759 -384.72766 -384.72766 173.8112 -88.24054 34.806194 574.86795 -384.72766 0 530800 -384.72936 -384.72936 -13.063095 -27.9857 -27.454973 16.251389 -384.72936 0 530900 -384.72943 -384.72943 2.1213173 2.0230448 1.3128307 3.0280764 -384.72943 0 531000 -384.72944 -384.72944 0.023540747 0.29171426 -0.54911187 0.32801985 -384.72944 0 531100 -384.72944 -384.72944 0.16516719 0.15172529 0.14274441 0.20103188 -384.72944 0 531200 -384.72944 -384.72944 0.022680539 0.049341186 0.00053686083 0.018163569 -384.72944 0 531300 -384.72944 -384.72944 0.0089899313 0.010378134 0.00014667588 0.016444984 -384.72944 0 531400 -384.72944 -384.72944 0.0065933471 0.0021847097 0.015217701 0.0023776303 -384.72944 0 531419 -384.72944 -384.72944 -0.014421276 -0.041717187 -0.0094456582 0.0078990174 -384.72944 0 Loop time of 0.718516 on 1 procs for 660 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 = -384.727664309 -384.72943527 -384.72943527 Force two-norm initial, final = 0.473907 3.50548e-05 Force max component initial, final = 0.443749 3.22125e-05 Final line search alpha, max atom move = 1 3.22125e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59663 | 0.59663 | 0.59663 | 0.0 | 83.04 Neigh | 0.037956 | 0.037956 | 0.037956 | 0.0 | 5.28 Comm | 0.021471 | 0.021471 | 0.021471 | 0.0 | 2.99 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.09 Other | | 0.0617 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 74 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 : 531419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531419 -384.69421 -384.69421 175.3544 -27.214945 32.980669 520.29748 -384.69421 0 531500 -384.69554 -384.69554 7.5649654 -22.666781 16.703043 28.658634 -384.69554 0 531600 -384.69555 -384.69555 2.7080118 -0.97816461 4.372907 4.729293 -384.69555 0 531700 -384.69555 -384.69555 0.82163039 0.328923 1.4948505 0.64111766 -384.69555 0 531800 -384.69555 -384.69555 -0.16856816 -0.089679797 -0.12898613 -0.28703856 -384.69555 0 531900 -384.69555 -384.69555 -0.18014457 -0.10434584 -0.3204267 -0.11566118 -384.69555 0 532000 -384.69555 -384.69555 -0.072750341 -0.097899077 -0.13526597 0.014914025 -384.69555 0 532100 -384.69555 -384.69555 -0.037987471 -0.050390519 -0.064363598 0.00079170488 -384.69555 0 532200 -384.69555 -384.69555 -0.037296471 -0.022271225 -0.058646496 -0.030971692 -384.69555 0 532300 -384.69555 -384.69555 -0.00077344286 -0.0035968409 -0.0048912079 0.0061677203 -384.69555 0 532400 -384.69555 -384.69555 -0.00036515122 -0.0031561463 -0.00087137737 0.0029320701 -384.69555 0 532500 -384.69555 -384.69555 -0.00011903823 0.00080110943 0.00055313953 -0.0017113637 -384.69555 0 532600 -384.69555 -384.69555 -1.0460939e-06 -7.6174319e-07 -1.0537795e-06 -1.3227591e-06 -384.69555 0 532700 -384.69555 -384.69555 -4.4159505e-07 -5.0693574e-07 -4.7280935e-07 -3.4504005e-07 -384.69555 0 532798 -384.69555 -384.69555 -4.3454748e-09 -4.9627654e-09 -3.2568663e-09 -4.8167926e-09 -384.69555 0 Loop time of 2.09713 on 1 procs for 1379 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 = -384.694208742 -384.695554766 -384.695554766 Force two-norm initial, final = 0.423079 8.26846e-12 Force max component initial, final = 0.401705 3.83257e-12 Final line search alpha, max atom move = 1 3.83257e-12 Iterations, force evaluations = 1379 2758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7986 | 1.7986 | 1.7986 | 0.0 | 85.77 Neigh | 0.057412 | 0.057412 | 0.057412 | 0.0 | 2.74 Comm | 0.070654 | 0.070654 | 0.070654 | 0.0 | 3.37 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0014808 | 0.0014808 | 0.0014808 | 0.0 | 0.07 Other | | 0.1687 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532798 -384.66821 -384.66821 147.84272 -6.6660328 23.039158 427.15503 -384.66821 0 532800 -384.66828 -384.66828 1.752543 37.45816 36.338798 -68.539329 -384.66828 0 532900 -384.66908 -384.66908 -13.268506 -13.889182 -13.946506 -11.969831 -384.66908 0 533000 -384.6691 -384.6691 -7.8305611 -2.5745628 -2.6093826 -18.307738 -384.6691 0 533100 -384.66911 -384.66911 -1.3698651 -0.23391309 -0.2446526 -3.6310295 -384.66911 0 533200 -384.66911 -384.66911 -0.10092215 -0.04014459 -0.22245385 -0.040168 -384.66911 0 533300 -384.66911 -384.66911 0.074784397 -0.33259342 0.38321797 0.17372865 -384.66911 0 533400 -384.66911 -384.66911 -0.023541849 -0.037273149 -0.0080789648 -0.025273433 -384.66911 0 533500 -384.66911 -384.66911 -0.0048033571 -0.00090665251 -0.010660639 -0.0028427802 -384.66911 0 533564 -384.66911 -384.66911 0.0010990819 0.0011268549 0.0010837104 0.0010866805 -384.66911 0 Loop time of 1.35442 on 1 procs for 766 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 = -384.668214923 -384.669107594 -384.669107594 Force two-norm initial, final = 0.34526 1.67856e-06 Force max component initial, final = 0.329857 8.70358e-07 Final line search alpha, max atom move = 1 8.70358e-07 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0125 | 1.0125 | 1.0125 | 0.0 | 74.75 Neigh | 0.19173 | 0.19173 | 0.19173 | 0.0 | 14.16 Comm | 0.046361 | 0.046361 | 0.046361 | 0.0 | 3.42 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.06 Other | | 0.1028 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 233 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533564 -384.65014 -384.65014 104.44646 -19.418879 13.134489 319.62378 -384.65014 0 533600 -384.65055 -384.65055 -44.468694 -56.8061 -46.124392 -30.47559 -384.65055 0 533700 -384.65058 -384.65058 -10.56328 -16.777802 -15.567432 0.6553929 -384.65058 0 533800 -384.65058 -384.65058 -2.7903084 -3.7807788 -3.7264731 -0.86367328 -384.65058 0 533900 -384.65058 -384.65058 0.064349326 -0.32572805 -0.37383791 0.89261394 -384.65058 0 534000 -384.65058 -384.65058 0.090745612 0.093473865 0.09649179 0.08227118 -384.65058 0 534100 -384.65058 -384.65058 0.01521217 0.018159757 0.017267017 0.010209737 -384.65058 0 534200 -384.65058 -384.65058 0.034141585 0.018013448 0.05320544 0.031205869 -384.65058 0 534300 -384.65058 -384.65058 -0.022253279 -0.049817521 -0.010717442 -0.0062248729 -384.65058 0 534400 -384.65058 -384.65058 -5.5615134e-07 1.6949181e-06 -2.5283517e-05 2.1920145e-05 -384.65058 0 534431 -384.65058 -384.65058 1.5678404e-05 1.1766821e-05 1.3945148e-05 2.1323244e-05 -384.65058 0 Loop time of 1.1209 on 1 procs for 867 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 = -384.650135114 -384.650583206 -384.650583206 Force two-norm initial, final = 0.257113 2.54685e-08 Force max component initial, final = 0.246864 1.64683e-08 Final line search alpha, max atom move = 1 1.64683e-08 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9478 | 0.9478 | 0.9478 | 0.0 | 84.56 Neigh | 0.051824 | 0.051824 | 0.051824 | 0.0 | 4.62 Comm | 0.031268 | 0.031268 | 0.031268 | 0.0 | 2.79 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.08 Other | | 0.08889 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 94 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534431 -384.64008 -384.64008 63.72091 -18.404609 7.3361287 202.23121 -384.64008 0 534500 -384.64023 -384.64023 -13.412596 -17.105324 -15.465027 -7.6674367 -384.64023 0 534600 -384.64023 -384.64023 -2.5955151 -3.5500411 -3.4371747 -0.79932953 -384.64023 0 534700 -384.64023 -384.64023 0.50891141 -0.074906235 -0.024113426 1.6257539 -384.64023 0 534800 -384.64023 -384.64023 -0.014118149 0.087729874 0.084369199 -0.21445352 -384.64023 0 534900 -384.64023 -384.64023 -0.020951876 -0.069441872 -0.0013713292 0.0079575733 -384.64023 0 535000 -384.64023 -384.64023 -0.0022150517 -0.011608154 0.0087946293 -0.0038316301 -384.64023 0 535100 -384.64023 -384.64023 3.7608215e-06 -0.00018446248 6.8790323e-05 0.00012695462 -384.64023 0 535200 -384.64023 -384.64023 -3.6378323e-07 -1.9302942e-06 4.6346881e-06 -3.7957436e-06 -384.64023 0 535238 -384.64023 -384.64023 2.0861372e-09 5.2230044e-09 3.7493393e-09 -2.713932e-09 -384.64023 0 Loop time of 1.09467 on 1 procs for 807 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.640079263 -384.640232967 -384.640232967 Force two-norm initial, final = 0.161352 1.25542e-11 Force max component initial, final = 0.156214 4.03493e-12 Final line search alpha, max atom move = 1 4.03493e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94087 | 0.94087 | 0.94087 | 0.0 | 85.95 Neigh | 0.018044 | 0.018044 | 0.018044 | 0.0 | 1.65 Comm | 0.026457 | 0.026457 | 0.026457 | 0.0 | 2.42 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.08 Other | | 0.1082 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 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 : 535238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535238 -384.63818 -384.63818 41.273845 19.364204 7.3365306 97.1208 -384.63818 0 535300 -384.63821 -384.63821 0.086886463 -0.25155621 0.70366657 -0.19145097 -384.63821 0 535400 -384.63821 -384.63821 1.833774 1.2575612 2.405351 1.8384098 -384.63821 0 535500 -384.63821 -384.63821 0.11024387 0.04163878 0.19663657 0.092456272 -384.63821 0 535600 -384.63821 -384.63821 0.54129967 0.51998414 0.47116657 0.6327483 -384.63821 0 535700 -384.63821 -384.63821 -0.0048857323 0.0036619894 -0.041544734 0.023225548 -384.63821 0 535800 -384.63821 -384.63821 0.0036392227 0.00035734077 0.011115822 -0.00055549464 -384.63821 0 535900 -384.63821 -384.63821 -0.004390768 -0.0049554232 -0.00057986372 -0.0076370171 -384.63821 0 536000 -384.63821 -384.63821 -1.1412745e-05 -3.5572677e-06 2.7603966e-05 -5.8284934e-05 -384.63821 0 536079 -384.63821 -384.63821 5.7721012e-05 3.8780282e-05 7.3257881e-05 6.1124873e-05 -384.63821 0 Loop time of 1.0854 on 1 procs for 841 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.63818151 -384.638207047 -384.638207047 Force two-norm initial, final = 0.0777322 7.96692e-08 Force max component initial, final = 0.0750262 5.65952e-08 Final line search alpha, max atom move = 1 5.65952e-08 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95567 | 0.95567 | 0.95567 | 0.0 | 88.05 Neigh | 0.011007 | 0.011007 | 0.011007 | 0.0 | 1.01 Comm | 0.028085 | 0.028085 | 0.028085 | 0.0 | 2.59 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.09 Other | | 0.08948 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 536079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536079 -384.64442 -384.64442 13.611191 56.945707 7.7458587 -23.857993 -384.64442 0 536100 -384.64446 -384.64446 6.1572321 5.4595932 -3.2103358 16.222439 -384.64446 0 536200 -384.64446 -384.64446 0.34098692 0.087416489 0.5113449 0.42419936 -384.64446 0 536300 -384.64446 -384.64446 -0.1376845 -0.48154267 0.065132712 0.0033564677 -384.64446 0 536400 -384.64446 -384.64446 -0.096760036 -0.10447461 -0.1312325 -0.054573003 -384.64446 0 536500 -384.64446 -384.64446 0.00042044459 0.00070702241 0.00079998698 -0.00024567563 -384.64446 0 536600 -384.64446 -384.64446 1.0317326e-05 4.6169476e-05 5.4932229e-05 -7.0149726e-05 -384.64446 0 536700 -384.64446 -384.64446 1.6091901e-06 9.4278381e-06 -1.5518076e-05 1.0917808e-05 -384.64446 0 536800 -384.64446 -384.64446 -1.4876853e-07 -2.0471577e-06 -6.8905439e-06 8.491396e-06 -384.64446 0 536900 -384.64446 -384.64446 1.275095e-08 1.2687631e-08 2.2344983e-08 3.2202352e-09 -384.64446 0 536924 -384.64446 -384.64446 6.076977e-09 6.8347426e-09 1.6742036e-08 -5.3458478e-09 -384.64446 0 Loop time of 1.66738 on 1 procs for 845 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.644424621 -384.644459705 -384.644459705 Force two-norm initial, final = 0.0533057 1.72721e-11 Force max component initial, final = 0.0439926 1.29341e-11 Final line search alpha, max atom move = 1 1.29341e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3507 | 1.3507 | 1.3507 | 0.0 | 81.01 Neigh | 0.025634 | 0.025634 | 0.025634 | 0.0 | 1.54 Comm | 0.088563 | 0.088563 | 0.088563 | 0.0 | 5.31 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.014826 | 0.014826 | 0.014826 | 0.0 | 0.89 Other | | 0.1874 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536924 -384.65857 -384.65857 -34.562636 49.065307 2.69168 -155.44489 -384.65857 0 537000 -384.65877 -384.65877 -6.9345386 -10.544809 -11.641019 1.3822125 -384.65877 0 537100 -384.65878 -384.65878 -3.0863604 -4.2998702 -4.5502794 -0.40893168 -384.65878 0 537200 -384.65878 -384.65878 -0.14871037 -0.38783366 -0.42840042 0.37010297 -384.65878 0 537300 -384.65878 -384.65878 0.046596256 0.13323762 0.20294911 -0.19639796 -384.65878 0 537400 -384.65878 -384.65878 0.00040279439 -0.00050248787 0.029225177 -0.027514306 -384.65878 0 537500 -384.65878 -384.65878 0.020778607 0.016293469 0.0094804444 0.036561908 -384.65878 0 537529 -384.65878 -384.65878 -0.0073486393 -0.044503838 -0.0075614964 0.030019417 -384.65878 0 Loop time of 0.640841 on 1 procs for 605 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 = -384.65856856 -384.658776847 -384.658776847 Force two-norm initial, final = 0.135879 4.2951e-05 Force max component initial, final = 0.120087 3.43779e-05 Final line search alpha, max atom move = 1 3.43779e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54994 | 0.54994 | 0.54994 | 0.0 | 85.82 Neigh | 0.014922 | 0.014922 | 0.014922 | 0.0 | 2.33 Comm | 0.018202 | 0.018202 | 0.018202 | 0.0 | 2.84 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.10 Other | | 0.05704 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 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 : 537529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537529 -384.68038 -384.68038 -98.864487 13.51783 -9.2983578 -300.81293 -384.68038 0 537600 -384.68094 -384.68094 -17.018669 -28.595772 -28.70911 6.2488747 -384.68094 0 537700 -384.68096 -384.68096 -3.9174441 -6.9487321 -7.008837 2.2052367 -384.68096 0 537800 -384.68096 -384.68096 -1.4644379 -2.219306 -2.2425168 0.068509298 -384.68096 0 537900 -384.68096 -384.68096 -0.29685018 -0.47440037 -0.027920492 -0.38822967 -384.68096 0 538000 -384.68096 -384.68096 -0.21088062 0.10034592 -0.26583873 -0.46714906 -384.68096 0 538100 -384.68096 -384.68096 -0.11200225 -0.18119385 -0.13694012 -0.017872788 -384.68096 0 538200 -384.68096 -384.68096 -0.1696545 -0.13541802 -0.29159166 -0.08195383 -384.68096 0 538300 -384.68096 -384.68096 -0.013962432 -0.03718892 0.034023384 -0.038721762 -384.68096 0 538400 -384.68096 -384.68096 -0.0038490507 -0.0056967059 3.4259508e-06 -0.0058538722 -384.68096 0 538500 -384.68096 -384.68096 -0.00054296054 -0.00037560894 -0.00073077301 -0.00052249968 -384.68096 0 538600 -384.68096 -384.68096 -1.3413967e-07 5.2765228e-06 -5.6550294e-06 -2.3912501e-08 -384.68096 0 538700 -384.68096 -384.68096 6.6085971e-08 7.2708824e-08 7.1796951e-08 5.3752138e-08 -384.68096 0 538714 -384.68096 -384.68096 -5.7395273e-09 -1.5170101e-08 -8.9852205e-09 6.9367393e-09 -384.68096 0 Loop time of 1.26365 on 1 procs for 1185 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 = -384.680384512 -384.680960849 -384.680960849 Force two-norm initial, final = 0.246674 1.6424e-11 Force max component initial, final = 0.232379 1.17172e-11 Final line search alpha, max atom move = 1 1.17172e-11 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0482 | 1.0482 | 1.0482 | 0.0 | 82.95 Neigh | 0.070399 | 0.070399 | 0.070399 | 0.0 | 5.57 Comm | 0.03839 | 0.03839 | 0.03839 | 0.0 | 3.04 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.0011301 | 0.0011301 | 0.0011301 | 0.0 | 0.09 Other | | 0.1053 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 144 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538714 -384.70977 -384.70977 -144.48564 9.8383126 -16.93941 -426.35583 -384.70977 0 538800 -384.71082 -384.71082 3.8056375 14.38098 14.649303 -17.61337 -384.71082 0 538900 -384.71085 -384.71085 5.2865014 10.741846 10.816353 -5.698695 -384.71085 0 539000 -384.71086 -384.71086 1.3754458 2.4340209 2.4442538 -0.75193724 -384.71086 0 539100 -384.71086 -384.71086 -0.17162997 -0.010224968 0.51559308 -1.020258 -384.71086 0 539200 -384.71086 -384.71086 -0.087164305 -0.1127461 -0.18163797 0.032891155 -384.71086 0 539300 -384.71086 -384.71086 -0.12847712 -0.1721887 0.082270822 -0.29551347 -384.71086 0 539400 -384.71086 -384.71086 -0.019401013 -0.07117618 0.00047294725 0.012500193 -384.71086 0 539472 -384.71086 -384.71086 -0.0042818998 -0.0060330015 -0.0013887539 -0.0054239441 -384.71086 0 Loop time of 1.01037 on 1 procs for 758 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.709765513 -384.710863578 -384.710863578 Force two-norm initial, final = 0.347235 6.55543e-06 Force max component initial, final = 0.329322 4.65891e-06 Final line search alpha, max atom move = 1 4.65891e-06 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7913 | 0.7913 | 0.7913 | 0.0 | 78.32 Neigh | 0.10929 | 0.10929 | 0.10929 | 0.0 | 10.82 Comm | 0.031153 | 0.031153 | 0.031153 | 0.0 | 3.08 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.07 Other | | 0.07775 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 226 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539472 -384.7464 -384.7464 -162.88034 48.956254 -21.364953 -516.23233 -384.7464 0 539500 -384.74784 -384.74784 -83.588646 -46.175139 -105.51407 -99.076728 -384.74784 0 539600 -384.74798 -384.74798 -1.5382169 -7.2305711 5.6308006 -3.0148801 -384.74798 0 539700 -384.74799 -384.74799 0.58887733 2.3076988 -0.31550617 -0.2255606 -384.74799 0 539800 -384.74799 -384.74799 0.53015777 -0.0077328451 0.58764318 1.010563 -384.74799 0 539900 -384.74799 -384.74799 0.051181543 0.043478009 0.057881769 0.052184852 -384.74799 0 539980 -384.74799 -384.74799 -0.00568063 0.0054588252 -0.011231516 -0.011269199 -384.74799 0 Loop time of 0.664643 on 1 procs for 508 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 = -384.746400265 -384.747989496 -384.747989496 Force two-norm initial, final = 0.42138 1.38002e-05 Force max component initial, final = 0.398666 8.70372e-06 Final line search alpha, max atom move = 1 8.70372e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54684 | 0.54684 | 0.54684 | 0.0 | 82.28 Neigh | 0.039645 | 0.039645 | 0.039645 | 0.0 | 5.96 Comm | 0.017456 | 0.017456 | 0.017456 | 0.0 | 2.63 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.07 Other | | 0.06014 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 83 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539980 -384.78911 -384.78911 -165.27684 101.61006 -24.62041 -572.82018 -384.78911 0 540000 -384.79083 -384.79083 33.64442 37.425167 45.748982 17.759111 -384.79083 0 540100 -384.79106 -384.79106 -0.7663291 -1.4393889 -0.24113025 -0.61846813 -384.79106 0 540200 -384.79106 -384.79106 1.5118052 0.35915874 2.0955323 2.0807246 -384.79106 0 540300 -384.79106 -384.79106 0.12506777 0.35571579 0.038696676 -0.019209156 -384.79106 0 540400 -384.79106 -384.79106 -0.017472067 -0.014286014 -0.0042210018 -0.033909184 -384.79106 0 540500 -384.79106 -384.79106 -0.0030052308 0.04157647 -0.019336363 -0.0312558 -384.79106 0 540600 -384.79106 -384.79106 0.0024306797 0.0092790994 0.00016902781 -0.0021560882 -384.79106 0 540700 -384.79106 -384.79106 0.00054201305 0.00042400063 0.00068233034 0.00051970819 -384.79106 0 540800 -384.79106 -384.79106 6.3727617e-06 8.0885397e-06 1.3000679e-05 -1.9709334e-06 -384.79106 0 540900 -384.79106 -384.79106 -1.5951192e-07 -1.120114e-07 -2.0923553e-07 -1.5728882e-07 -384.79106 0 540926 -384.79106 -384.79106 1.0956606e-08 -3.9558135e-10 5.2084292e-08 -1.8818893e-08 -384.79106 0 Loop time of 1.08546 on 1 procs for 946 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789105052 -384.791061347 -384.791061347 Force two-norm initial, final = 0.472316 4.49611e-11 Force max component initial, final = 0.442277 4.0206e-11 Final line search alpha, max atom move = 1 4.0206e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91149 | 0.91149 | 0.91149 | 0.0 | 83.97 Neigh | 0.047987 | 0.047987 | 0.047987 | 0.0 | 4.42 Comm | 0.038396 | 0.038396 | 0.038396 | 0.0 | 3.54 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.08 Other | | 0.08647 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540926 -384.83577 -384.83577 -157.45481 146.92905 -21.663192 -597.63029 -384.83577 0 541000 -384.83791 -384.83791 13.993457 8.2267691 18.397888 15.355713 -384.83791 0 541100 -384.83795 -384.83795 -2.3272012 -2.1800287 -3.1612454 -1.6403296 -384.83795 0 541200 -384.83795 -384.83795 -0.59839714 -0.074825995 -0.79427525 -0.92609017 -384.83795 0 541300 -384.83795 -384.83795 -0.057758454 -0.085557386 -0.11427306 0.026555089 -384.83795 0 541400 -384.83795 -384.83795 -0.0031939958 0.015503527 -0.031841736 0.0067562216 -384.83795 0 541500 -384.83795 -384.83795 -0.0032091006 -0.001781382 -0.0030253517 -0.0048205682 -384.83795 0 541600 -384.83795 -384.83795 -5.6134062e-07 -3.0559678e-05 7.5005317e-05 -4.6129661e-05 -384.83795 0 541672 -384.83795 -384.83795 -2.1629609e-06 6.1215509e-05 -2.1531561e-05 -4.6172831e-05 -384.83795 0 Loop time of 0.920824 on 1 procs for 746 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 = -384.835768107 -384.837948531 -384.837948531 Force two-norm initial, final = 0.499192 6.23085e-08 Force max component initial, final = 0.461336 4.72357e-08 Final line search alpha, max atom move = 1 4.72357e-08 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76694 | 0.76694 | 0.76694 | 0.0 | 83.29 Neigh | 0.051432 | 0.051432 | 0.051432 | 0.0 | 5.59 Comm | 0.023895 | 0.023895 | 0.023895 | 0.0 | 2.59 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.08 Other | | 0.07767 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541672 -384.8834 -384.8834 -156.11903 160.72207 -23.339553 -605.73961 -384.8834 0 541700 -384.88548 -384.88548 26.713355 -64.686476 111.7018 33.124741 -384.88548 0 541800 -384.88566 -384.88566 6.787731 1.8367 18.841889 -0.31539593 -384.88566 0 541900 -384.88566 -384.88566 -1.9721677 -1.9057027 0.31905152 -4.3298519 -384.88566 0 542000 -384.88566 -384.88566 0.37819175 0.3249915 0.65423734 0.15534641 -384.88566 0 542100 -384.88566 -384.88566 -0.046181659 0.022956353 -0.11846639 -0.043034937 -384.88566 0 542200 -384.88566 -384.88566 -0.035454015 -0.026834127 -0.062469591 -0.017058328 -384.88566 0 542300 -384.88566 -384.88566 0.014021542 0.0090331367 0.025763475 0.0072680156 -384.88566 0 542400 -384.88566 -384.88566 2.9540172e-05 5.1401667e-05 5.4878464e-05 -1.7659615e-05 -384.88566 0 542500 -384.88566 -384.88566 0.00014219109 9.0460743e-05 0.00015015304 0.00018595951 -384.88566 0 542600 -384.88566 -384.88566 1.6341044e-07 2.9472271e-07 2.0745443e-07 -1.1945835e-08 -384.88566 0 542663 -384.88566 -384.88566 -8.2901991e-08 -4.3136582e-08 -5.639033e-08 -1.4917906e-07 -384.88566 0 Loop time of 1.97643 on 1 procs for 991 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.883403155 -384.885662243 -384.885662243 Force two-norm initial, final = 0.507703 1.29002e-10 Force max component initial, final = 0.467506 1.15161e-10 Final line search alpha, max atom move = 1 1.15161e-10 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7296 | 1.7296 | 1.7296 | 0.0 | 87.51 Neigh | 0.048035 | 0.048035 | 0.048035 | 0.0 | 2.43 Comm | 0.04583 | 0.04583 | 0.04583 | 0.0 | 2.32 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0011404 | 0.0011404 | 0.0011404 | 0.0 | 0.06 Other | | 0.1517 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 53 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 : 542663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542663 -384.92864 -384.92864 -149.12266 152.58081 -23.638879 -576.30992 -384.92864 0 542700 -384.93055 -384.93055 -4.6002265 -36.897518 -10.191097 33.287935 -384.93055 0 542800 -384.93067 -384.93067 -0.73497669 -2.2622689 7.1717299 -7.1143911 -384.93067 0 542900 -384.93067 -384.93067 0.9328627 -0.31331209 1.3285921 1.7833081 -384.93067 0 543000 -384.93067 -384.93067 -0.38451266 -0.84539629 -0.43681744 0.12867576 -384.93067 0 543100 -384.93067 -384.93067 -0.051810836 -0.043562843 -0.049038252 -0.062831412 -384.93067 0 543200 -384.93067 -384.93067 4.3969292e-05 4.5731117e-05 1.5321089e-05 7.0855671e-05 -384.93067 0 543300 -384.93067 -384.93067 8.4006965e-07 -1.7310364e-07 7.862315e-08 2.6146895e-06 -384.93067 0 543367 -384.93067 -384.93067 6.2105443e-10 -5.908037e-08 5.8992402e-09 5.5044293e-08 -384.93067 0 Loop time of 1.393 on 1 procs for 704 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 = -384.928638188 -384.930671488 -384.930671488 Force two-norm initial, final = 0.482335 6.56168e-11 Force max component initial, final = 0.444707 4.55693e-11 Final line search alpha, max atom move = 1 4.55693e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1956 | 1.1956 | 1.1956 | 0.0 | 85.83 Neigh | 0.048279 | 0.048279 | 0.048279 | 0.0 | 3.47 Comm | 0.049112 | 0.049112 | 0.049112 | 0.0 | 3.53 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.06 Other | | 0.09905 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 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 : 543367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543367 -384.96751 -384.96751 -140.30885 116.20041 -28.473828 -508.65313 -384.96751 0 543400 -384.96895 -384.96895 -9.1535885 -5.4255296 -3.438678 -18.596558 -384.96895 0 543500 -384.96904 -384.96904 -1.5617489 0.5004741 -0.63979154 -4.5459294 -384.96904 0 543600 -384.96904 -384.96904 -0.55308226 -0.25470151 -0.41572213 -0.98882314 -384.96904 0 543700 -384.96904 -384.96904 -0.16132791 -0.036339242 -0.21321713 -0.23442735 -384.96904 0 543800 -384.96904 -384.96904 -0.0038207734 -0.013385515 -0.037444886 0.039368081 -384.96904 0 543900 -384.96904 -384.96904 -0.0002719903 -0.022234934 -0.0072873307 0.028706294 -384.96904 0 544000 -384.96904 -384.96904 -0.0026767693 0.0012339442 -0.0058946551 -0.0033695969 -384.96904 0 544091 -384.96904 -384.96904 -0.0026396121 -0.0023627357 -0.0030045587 -0.002551542 -384.96904 0 Loop time of 1.26112 on 1 procs for 724 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 = -384.967510373 -384.969042476 -384.969042476 Force two-norm initial, final = 0.421877 3.54936e-06 Force max component initial, final = 0.392431 2.31774e-06 Final line search alpha, max atom move = 1 2.31774e-06 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9981 | 0.9981 | 0.9981 | 0.0 | 79.14 Neigh | 0.081666 | 0.081666 | 0.081666 | 0.0 | 6.48 Comm | 0.055936 | 0.055936 | 0.055936 | 0.0 | 4.44 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.012988 | 0.012988 | 0.012988 | 0.0 | 1.03 Other | | 0.1123 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544091 -384.996 -384.996 -113.19736 66.144661 -28.502289 -377.23444 -384.996 0 544100 -384.99659 -384.99659 30.213969 33.303268 136.27785 -78.93921 -384.99659 0 544200 -384.99681 -384.99681 -12.078346 -15.84393 -27.323295 6.932187 -384.99681 0 544300 -384.99682 -384.99682 -1.8426702 -2.6894328 -2.4035184 -0.43505942 -384.99682 0 544400 -384.99682 -384.99682 -0.34259198 -0.24747672 -0.41266042 -0.36763881 -384.99682 0 544500 -384.99682 -384.99682 0.15033958 0.079767252 0.16750932 0.20374218 -384.99682 0 544600 -384.99682 -384.99682 0.020655717 0.012786091 0.011967148 0.037213914 -384.99682 0 544686 -384.99682 -384.99682 0.00077102102 0.00086318056 0.00071616962 0.00073371289 -384.99682 0 Loop time of 1.25985 on 1 procs for 595 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 = -384.996001643 -384.996823266 -384.996823266 Force two-norm initial, final = 0.309704 1.37851e-06 Force max component initial, final = 0.290992 6.65648e-07 Final line search alpha, max atom move = 1 6.65648e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0221 | 1.0221 | 1.0221 | 0.0 | 81.13 Neigh | 0.050225 | 0.050225 | 0.050225 | 0.0 | 3.99 Comm | 0.050535 | 0.050535 | 0.050535 | 0.0 | 4.01 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.04 Other | | 0.1362 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 83 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544686 -385.01047 -385.01047 -66.788375 10.271663 -20.216995 -190.41979 -385.01047 0 544700 -385.01063 -385.01063 -3.593812 -2.7042779 6.5094145 -14.586573 -385.01063 0 544800 -385.01067 -385.01067 0.79523899 -5.6881314 -1.2926098 9.3664581 -385.01067 0 544900 -385.01067 -385.01067 -0.45214068 -0.40271415 -0.42034282 -0.53336505 -385.01067 0 545000 -385.01067 -385.01067 0.019365599 0.024546581 0.21600805 -0.18245783 -385.01067 0 545100 -385.01067 -385.01067 -0.040586491 -0.27600056 -0.13273763 0.28697872 -385.01067 0 545200 -385.01067 -385.01067 0.026135082 0.041553756 0.037032245 -0.00018075611 -385.01067 0 545300 -385.01067 -385.01067 0.016829463 0.018863628 -0.026641128 0.05826589 -385.01067 0 545354 -385.01067 -385.01067 0.0039892254 0.0091381935 0.0013470752 0.0014824075 -385.01067 0 Loop time of 1.0899 on 1 procs for 668 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.010467165 -385.010672088 -385.010672088 Force two-norm initial, final = 0.15443 1.53363e-05 Force max component initial, final = 0.146869 7.04726e-06 Final line search alpha, max atom move = 1 7.04726e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93842 | 0.93842 | 0.93842 | 0.0 | 86.10 Neigh | 0.025916 | 0.025916 | 0.025916 | 0.0 | 2.38 Comm | 0.019853 | 0.019853 | 0.019853 | 0.0 | 1.82 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.07 Other | | 0.1048 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22474 ave 22474 max 22474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22474 Ave neighs/atom = 193.741 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 : 545354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545354 -385.0089 -385.0089 -8.4375854 -46.709404 -5.1110927 26.50774 -385.0089 0 545400 -385.00893 -385.00893 -6.0642759 -6.6977923 -8.4721322 -3.0229031 -385.00893 0 545500 -385.00894 -385.00894 1.1906068 2.417401 1.3388648 -0.18444541 -385.00894 0 545600 -385.00894 -385.00894 0.21092674 -0.093232549 0.58842743 0.13758532 -385.00894 0 545700 -385.00894 -385.00894 0.0093748573 0.014000089 0.012725784 0.001398699 -385.00894 0 545800 -385.00894 -385.00894 -0.00085174499 -0.0022119083 -0.0045698393 0.0042265126 -385.00894 0 545900 -385.00894 -385.00894 1.2378875e-05 5.4632936e-06 1.5156876e-05 1.6516454e-05 -385.00894 0 546000 -385.00894 -385.00894 1.6080858e-07 2.2738399e-07 3.0330218e-07 -4.8260433e-08 -385.00894 0 546029 -385.00894 -385.00894 -1.03675e-07 6.9276332e-09 -1.7981622e-10 -3.1777282e-07 -385.00894 0 Loop time of 0.956579 on 1 procs for 675 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 = -385.008900168 -385.008935344 -385.008935344 Force two-norm initial, final = 0.0466824 2.60366e-10 Force max component initial, final = 0.0360243 2.45071e-10 Final line search alpha, max atom move = 1 2.45071e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83577 | 0.83577 | 0.83577 | 0.0 | 87.37 Neigh | 0.0025158 | 0.0025158 | 0.0025158 | 0.0 | 0.26 Comm | 0.031656 | 0.031656 | 0.031656 | 0.0 | 3.31 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.07 Other | | 0.08583 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546029 -384.99185 -384.99185 49.239674 -102.01336 10.344446 239.38794 -384.99185 0 546100 -384.99224 -384.99224 -6.5614343 -10.059103 -1.5415248 -8.0836749 -384.99224 0 546200 -384.99224 -384.99224 1.4037965 0.46473713 2.3890072 1.3576452 -384.99224 0 546300 -384.99224 -384.99224 -0.33767735 -0.37282383 -0.70873608 0.068527849 -384.99224 0 546400 -384.99224 -384.99224 0.0014508558 -0.0059142225 -0.0044569971 0.014723787 -384.99224 0 546500 -384.99224 -384.99224 0.0036065805 0.00086824253 0.022503318 -0.012551819 -384.99224 0 546600 -384.99224 -384.99224 -0.007918189 -0.0057295198 0.00029551592 -0.018320563 -384.99224 0 546700 -384.99224 -384.99224 0.018406619 0.032679083 0.01285393 0.009686844 -384.99224 0 546800 -384.99224 -384.99224 -0.0002318957 -0.00042513201 0.00018958194 -0.00046013702 -384.99224 0 546900 -384.99224 -384.99224 -5.5918063e-08 -9.1453716e-07 1.6094087e-06 -8.6262574e-07 -384.99224 0 546992 -384.99224 -384.99224 2.0096298e-09 2.8762206e-09 1.1852236e-08 -8.699567e-09 -384.99224 0 Loop time of 1.49659 on 1 procs for 963 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 = -384.991850078 -384.992241433 -384.992241433 Force two-norm initial, final = 0.212281 2.55923e-11 Force max component initial, final = 0.184625 9.141e-12 Final line search alpha, max atom move = 1 9.141e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2601 | 1.2601 | 1.2601 | 0.0 | 84.20 Neigh | 0.013491 | 0.013491 | 0.013491 | 0.0 | 0.90 Comm | 0.053512 | 0.053512 | 0.053512 | 0.0 | 3.58 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.06 Other | | 0.1683 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 546992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546992 -384.96221 -384.96221 92.973558 -151.71827 24.203866 406.43508 -384.96221 0 547000 -384.96298 -384.96298 126.36869 29.629798 226.19568 123.28061 -384.96298 0 547100 -384.96322 -384.96322 -5.2501764 -1.1000916 -7.5931318 -7.0573059 -384.96322 0 547200 -384.96323 -384.96323 1.4531699 1.9710793 1.7629165 0.62551404 -384.96323 0 547300 -384.96323 -384.96323 -0.24457169 0.05860194 -0.47308052 -0.3192365 -384.96323 0 547400 -384.96323 -384.96323 0.0064904992 0.0079953587 0.0053480347 0.0061281041 -384.96323 0 547500 -384.96323 -384.96323 0.00025169919 0.0013838559 -7.8423355e-05 -0.00055033499 -384.96323 0 547600 -384.96323 -384.96323 1.9341656e-05 1.9387083e-05 1.7172604e-05 2.1465281e-05 -384.96323 0 547700 -384.96323 -384.96323 -1.7986261e-08 -2.5169833e-07 -2.2903739e-07 4.2677694e-07 -384.96323 0 547776 -384.96323 -384.96323 5.1585755e-08 1.9062257e-07 -6.9294178e-08 3.3428871e-08 -384.96323 0 Loop time of 1.01401 on 1 procs for 784 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 = -384.962209606 -384.963225599 -384.963225599 Force two-norm initial, final = 0.352997 1.5932e-10 Force max component initial, final = 0.31347 1.47068e-10 Final line search alpha, max atom move = 1 1.47068e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85353 | 0.85353 | 0.85353 | 0.0 | 84.17 Neigh | 0.021384 | 0.021384 | 0.021384 | 0.0 | 2.11 Comm | 0.023651 | 0.023651 | 0.023651 | 0.0 | 2.33 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.08 Other | | 0.1145 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 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 : 547776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547776 -384.92406 -384.92406 115.15015 -189.65027 35.012959 500.08775 -384.92406 0 547800 -384.92548 -384.92548 30.740557 71.06688 16.218608 4.9361835 -384.92548 0 547900 -384.9256 -384.9256 -0.53103347 1.8566774 -1.8806373 -1.5691405 -384.9256 0 548000 -384.92561 -384.92561 -0.32934625 -0.020366621 -0.59572657 -0.37194556 -384.92561 0 548100 -384.92561 -384.92561 -0.40289473 -0.019682436 -0.57290672 -0.61609503 -384.92561 0 548200 -384.92561 -384.92561 -0.034465632 -0.043867757 -0.089174885 0.029645745 -384.92561 0 548300 -384.92561 -384.92561 0.0044836252 -0.043036004 0.042532731 0.013954148 -384.92561 0 548319 -384.92561 -384.92561 0.029695376 0.032020733 0.00031201119 0.056753383 -384.92561 0 Loop time of 0.697589 on 1 procs for 543 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.924055225 -384.925605324 -384.925605324 Force two-norm initial, final = 0.435732 5.1125e-05 Force max component initial, final = 0.385737 4.37672e-05 Final line search alpha, max atom move = 1 4.37672e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59698 | 0.59698 | 0.59698 | 0.0 | 85.58 Neigh | 0.028354 | 0.028354 | 0.028354 | 0.0 | 4.06 Comm | 0.018612 | 0.018612 | 0.018612 | 0.0 | 2.67 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.08 Other | | 0.05298 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 Neighbor list builds = 52 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 : 548319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548319 -384.88144 -384.88144 131.01684 -203.02312 47.337298 548.73636 -384.88144 0 548400 -384.88323 -384.88323 15.987294 13.570936 52.992307 -18.60136 -384.88323 0 548500 -384.88325 -384.88325 0.87372316 0.52289062 1.0775682 1.0207107 -384.88325 0 548600 -384.88325 -384.88325 -0.26264243 -0.11233662 -0.32838694 -0.34720373 -384.88325 0 548700 -384.88325 -384.88325 0.16583416 0.26751019 0.3115124 -0.081520102 -384.88325 0 548800 -384.88325 -384.88325 0.048488266 -0.011877657 0.057571924 0.099770532 -384.88325 0 548900 -384.88325 -384.88325 0.0012582461 0.0016066662 0.0024819538 -0.00031388171 -384.88325 0 549000 -384.88325 -384.88325 0.00029289238 0.00052233012 0.00016467041 0.0001916766 -384.88325 0 549100 -384.88325 -384.88325 1.675115e-05 1.53886e-05 1.5612529e-05 1.9252321e-05 -384.88325 0 549156 -384.88325 -384.88325 -2.6528537e-09 -8.6394299e-10 -6.8265676e-10 -6.4119614e-09 -384.88325 0 Loop time of 1.18069 on 1 procs for 837 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 = -384.881439479 -384.883247634 -384.883247634 Force two-norm initial, final = 0.477914 1.68359e-11 Force max component initial, final = 0.423315 4.94538e-12 Final line search alpha, max atom move = 1 4.94538e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98753 | 0.98753 | 0.98753 | 0.0 | 83.64 Neigh | 0.029143 | 0.029143 | 0.029143 | 0.0 | 2.47 Comm | 0.027422 | 0.027422 | 0.027422 | 0.0 | 2.32 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.08 Other | | 0.1355 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549156 -384.83794 -384.83794 140.55627 -188.5333 53.875526 556.32657 -384.83794 0 549200 -384.83973 -384.83973 -1.7995962 6.3620042 -8.8034983 -2.9572945 -384.83973 0 549300 -384.83979 -384.83979 7.46459 6.8084312 9.9010187 5.68432 -384.83979 0 549400 -384.8398 -384.8398 -0.41657752 0.29813408 -0.92882369 -0.61904294 -384.8398 0 549500 -384.8398 -384.8398 -0.087685071 0.12311803 -0.22980779 -0.15636546 -384.8398 0 549600 -384.8398 -384.8398 -0.23172719 -0.31551827 -0.39133756 0.011674265 -384.8398 0 549700 -384.8398 -384.8398 -0.023704052 -0.034662504 -0.016800424 -0.019649226 -384.8398 0 549800 -384.8398 -384.8398 -0.0059933828 0.001764082 -0.0053855201 -0.01435871 -384.8398 0 549900 -384.8398 -384.8398 0.00048362564 -0.0036185514 0.0017863224 0.003283106 -384.8398 0 550000 -384.8398 -384.8398 -1.2709049e-08 1.3440649e-06 -1.0733366e-06 -3.0885546e-07 -384.8398 0 550036 -384.8398 -384.8398 1.1996731e-09 4.5303898e-07 8.3623834e-07 -1.2856783e-06 -384.8398 0 Loop time of 1.38916 on 1 procs for 880 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 = -384.837940595 -384.839795144 -384.839795144 Force two-norm initial, final = 0.480622 2.10595e-09 Force max component initial, final = 0.429225 9.91771e-10 Final line search alpha, max atom move = 1 9.91771e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2348 | 1.2348 | 1.2348 | 0.0 | 88.89 Neigh | 0.032739 | 0.032739 | 0.032739 | 0.0 | 2.36 Comm | 0.030296 | 0.030296 | 0.030296 | 0.0 | 2.18 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.07 Other | | 0.09017 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 63 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 : 550036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550036 -384.79673 -384.79673 156.05659 -138.20919 56.198458 550.18051 -384.79673 0 550100 -384.79839 -384.79839 9.5306454 12.083745 -6.7268251 23.235016 -384.79839 0 550200 -384.79842 -384.79842 -3.8179914 -4.2092669 -1.0551687 -6.1895385 -384.79842 0 550300 -384.79842 -384.79842 -0.3360272 -0.48556869 0.25520361 -0.77771652 -384.79842 0 550400 -384.79842 -384.79842 0.063191443 0.078631132 0.072482157 0.03846104 -384.79842 0 550500 -384.79842 -384.79842 -0.00076652695 -0.00047514977 -0.00036033926 -0.0014640918 -384.79842 0 550600 -384.79842 -384.79842 -0.00059498963 -0.00091607897 -0.00042124986 -0.00044764007 -384.79842 0 550700 -384.79842 -384.79842 -1.0506647e-05 -6.3510435e-05 -3.4971651e-06 3.5487659e-05 -384.79842 0 550800 -384.79842 -384.79842 2.3939878e-08 7.790827e-08 1.2533222e-07 -1.3142086e-07 -384.79842 0 550867 -384.79842 -384.79842 -2.1232771e-09 -2.2571619e-09 -1.1415423e-09 -2.9711271e-09 -384.79842 0 Loop time of 1.52836 on 1 procs for 831 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 = -384.79673244 -384.798421677 -384.798421677 Force two-norm initial, final = 0.464234 3.28454e-12 Force max component initial, final = 0.42455 2.29234e-12 Final line search alpha, max atom move = 1 2.29234e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3141 | 1.3141 | 1.3141 | 0.0 | 85.98 Neigh | 0.034091 | 0.034091 | 0.034091 | 0.0 | 2.23 Comm | 0.040353 | 0.040353 | 0.040353 | 0.0 | 2.64 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.06 Other | | 0.1387 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 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 : 550867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550867 -384.76018 -384.76018 170.01926 -69.616885 54.97525 524.69941 -384.76018 0 550900 -384.76155 -384.76155 -10.82797 -31.999048 -4.3701 3.885239 -384.76155 0 551000 -384.76163 -384.76163 -2.1208455 -3.0726642 -4.1072749 0.81740272 -384.76163 0 551100 -384.76163 -384.76163 -0.26664256 0.73465376 -0.84433454 -0.69024689 -384.76163 0 551200 -384.76163 -384.76163 0.13007351 0.24351328 0.21297859 -0.066271333 -384.76163 0 551300 -384.76163 -384.76163 -0.034795038 0.027042761 -0.050937598 -0.080490276 -384.76163 0 551400 -384.76163 -384.76163 -0.00021904836 -0.00035942758 -0.001257028 0.00095931049 -384.76163 0 551469 -384.76163 -384.76163 0.00038404175 0.00029758586 0.00060347133 0.00025106807 -384.76163 0 Loop time of 0.779784 on 1 procs for 602 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 = -384.760184252 -384.761630275 -384.761630275 Force two-norm initial, final = 0.432255 5.75744e-07 Force max component initial, final = 0.404952 4.65831e-07 Final line search alpha, max atom move = 1 4.65831e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65098 | 0.65098 | 0.65098 | 0.0 | 83.48 Neigh | 0.042426 | 0.042426 | 0.042426 | 0.0 | 5.44 Comm | 0.021549 | 0.021549 | 0.021549 | 0.0 | 2.76 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.08 Other | | 0.06406 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551469 -384.73017 -384.73017 165.61674 -14.751271 48.209572 463.39192 -384.73017 0 551500 -384.73117 -384.73117 20.523321 -21.908737 56.861696 26.617003 -384.73117 0 551600 -384.73124 -384.73124 4.0636268 6.0972487 6.160566 -0.066934308 -384.73124 0 551700 -384.73125 -384.73125 -0.2216708 -0.31919554 -0.12967089 -0.21614597 -384.73125 0 551800 -384.73125 -384.73125 -0.26413373 -0.70971631 -0.078503283 -0.0041816012 -384.73125 0 551900 -384.73125 -384.73125 0.0031278002 -0.0059833791 0.0014255504 0.01394123 -384.73125 0 552000 -384.73125 -384.73125 0.0039879889 0.018902121 -0.0057798342 -0.0011583199 -384.73125 0 552100 -384.73125 -384.73125 0.0040925674 0.0052757354 0.001570446 0.0054315209 -384.73125 0 552200 -384.73125 -384.73125 -0.0003349253 -0.00023587104 -0.00037620257 -0.0003927023 -384.73125 0 552300 -384.73125 -384.73125 -9.6572146e-06 -5.6767328e-06 -1.2141983e-05 -1.1152928e-05 -384.73125 0 552400 -384.73125 -384.73125 1.2553497e-08 2.4852076e-09 9.6096635e-09 2.5565621e-08 -384.73125 0 552472 -384.73125 -384.73125 -1.9978818e-09 6.0341282e-09 -1.1928966e-08 -9.8807875e-11 -384.73125 0 Loop time of 1.57712 on 1 procs for 1003 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 = -384.730172031 -384.731245294 -384.731245294 Force two-norm initial, final = 0.377087 1.18757e-11 Force max component initial, final = 0.357704 9.21011e-12 Final line search alpha, max atom move = 1 9.21011e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3761 | 1.3761 | 1.3761 | 0.0 | 87.25 Neigh | 0.032743 | 0.032743 | 0.032743 | 0.0 | 2.08 Comm | 0.034795 | 0.034795 | 0.034795 | 0.0 | 2.21 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0011606 | 0.0011606 | 0.0011606 | 0.0 | 0.07 Other | | 0.1321 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552472 -384.70774 -384.70774 139.05824 3.0892698 39.046189 375.03926 -384.70774 0 552500 -384.70834 -384.70834 -24.080063 -30.275109 -1.9860662 -39.979013 -384.70834 0 552600 -384.70837 -384.70837 -7.4487313 -13.00159 -12.184945 2.840341 -384.70837 0 552700 -384.70838 -384.70838 -4.6883299 -7.5598353 -7.0477358 0.54258139 -384.70838 0 552800 -384.70838 -384.70838 -1.432188 -2.2879085 -2.0956654 0.087009876 -384.70838 0 552900 -384.70838 -384.70838 0.043489892 0.097302445 0.040635433 -0.0074682031 -384.70838 0 553000 -384.70838 -384.70838 0.031361765 -0.014118654 0.078275855 0.029928093 -384.70838 0 553065 -384.70838 -384.70838 -0.035328796 -0.0011121431 -0.077882673 -0.026991571 -384.70838 0 Loop time of 1.0513 on 1 procs for 593 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 = -384.707743637 -384.70838216 -384.70838216 Force two-norm initial, final = 0.30335 6.56221e-05 Force max component initial, final = 0.289555 6.01408e-05 Final line search alpha, max atom move = 1 6.01408e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85406 | 0.85406 | 0.85406 | 0.0 | 81.24 Neigh | 0.056349 | 0.056349 | 0.056349 | 0.0 | 5.36 Comm | 0.062429 | 0.062429 | 0.062429 | 0.0 | 5.94 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.06 Other | | 0.07772 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 101 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553065 -384.69331 -384.69331 95.743463 -3.245016 25.305434 265.16997 -384.69331 0 553100 -384.69359 -384.69359 -29.935385 -29.705317 -33.302588 -26.798249 -384.69359 0 553200 -384.6936 -384.6936 -1.0310014 -1.28951 -0.20959415 -1.5939001 -384.6936 0 553300 -384.6936 -384.6936 -0.02112463 -0.24956945 0.011266207 0.17492935 -384.6936 0 553400 -384.6936 -384.6936 -0.094894706 -0.12486462 -0.049666124 -0.11015337 -384.6936 0 553500 -384.6936 -384.6936 -1.8917309e-05 -3.6969787e-05 0.00011747929 -0.00013726142 -384.6936 0 553600 -384.6936 -384.6936 -2.3946466e-06 -5.8120722e-06 -7.834057e-06 6.4621893e-06 -384.6936 0 553700 -384.6936 -384.6936 1.2669977e-09 -6.447764e-09 3.0651753e-09 7.183582e-09 -384.6936 0 553720 -384.6936 -384.6936 2.8814288e-09 3.6691214e-09 3.3112957e-09 1.6638692e-09 -384.6936 0 Loop time of 1.27967 on 1 procs for 655 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 = -384.693314017 -384.693604964 -384.693604964 Force two-norm initial, final = 0.212782 5.31296e-12 Force max component initial, final = 0.204758 2.83359e-12 Final line search alpha, max atom move = 1 2.83359e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1186 | 1.1186 | 1.1186 | 0.0 | 87.41 Neigh | 0.02426 | 0.02426 | 0.02426 | 0.0 | 1.90 Comm | 0.022594 | 0.022594 | 0.022594 | 0.0 | 1.77 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.06 Other | | 0.1132 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 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 : 553720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553720 -384.68699 -384.68699 57.323234 6.7437584 13.763695 151.46225 -384.68699 0 553800 -384.68707 -384.68707 -4.5418347 -7.5257425 -3.9639151 -2.1358465 -384.68707 0 553900 -384.68707 -384.68707 -1.1345156 -0.36031893 -2.0119422 -1.0312857 -384.68707 0 554000 -384.68707 -384.68707 -0.050555139 -0.11655954 -0.10349292 0.06838705 -384.68707 0 554100 -384.68707 -384.68707 -0.0098008727 -0.23207324 0.14893884 0.053731779 -384.68707 0 554200 -384.68707 -384.68707 0.00017284234 -0.0053495199 0.0014989291 0.0043691178 -384.68707 0 554300 -384.68707 -384.68707 0.00011307452 0.0004027709 -2.4433494e-05 -3.9113831e-05 -384.68707 0 554400 -384.68707 -384.68707 -6.3575026e-06 1.1901182e-07 -9.8952571e-06 -9.2962625e-06 -384.68707 0 554500 -384.68707 -384.68707 1.802004e-09 -2.8635551e-08 -4.1571642e-08 7.5613205e-08 -384.68707 0 554526 -384.68707 -384.68707 -8.3970573e-09 -1.7549308e-08 8.0273851e-09 -1.5669249e-08 -384.68707 0 Loop time of 1.08253 on 1 procs for 806 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 = -384.686989868 -384.687067898 -384.687067898 Force two-norm initial, final = 0.120035 2.37166e-11 Force max component initial, final = 0.116969 1.35537e-11 Final line search alpha, max atom move = 1 1.35537e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93027 | 0.93027 | 0.93027 | 0.0 | 85.94 Neigh | 0.019454 | 0.019454 | 0.019454 | 0.0 | 1.80 Comm | 0.034009 | 0.034009 | 0.034009 | 0.0 | 3.14 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.08 Other | | 0.0977 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554526 -384.68873 -384.68873 25.696166 34.174518 5.2847705 37.629211 -384.68873 0 554600 -384.68874 -384.68874 -1.2526524 -2.005773 0.32077611 -2.0729605 -384.68874 0 554700 -384.68874 -384.68874 0.46518474 0.042374407 1.0212847 0.33189515 -384.68874 0 554800 -384.68874 -384.68874 -0.028651953 -0.038029109 -0.027990243 -0.019936506 -384.68874 0 554900 -384.68874 -384.68874 0.010153441 0.0090125368 0.010493949 0.010953836 -384.68874 0 555000 -384.68874 -384.68874 -3.722903e-05 1.5977285e-06 -2.8756065e-05 -8.4528754e-05 -384.68874 0 555019 -384.68874 -384.68874 0.00015997964 0.00012277142 0.00022610742 0.00013106007 -384.68874 0 Loop time of 0.677395 on 1 procs for 493 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 = -384.688731821 -384.68874456 -384.68874456 Force two-norm initial, final = 0.0414644 2.6885e-07 Force max component initial, final = 0.0290616 1.74634e-07 Final line search alpha, max atom move = 1 1.74634e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59059 | 0.59059 | 0.59059 | 0.0 | 87.19 Neigh | 0.0021572 | 0.0021572 | 0.0021572 | 0.0 | 0.32 Comm | 0.015926 | 0.015926 | 0.015926 | 0.0 | 2.35 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.08 Other | | 0.06807 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555019 -384.69847 -384.69847 -19.057801 39.178134 -4.9423261 -91.409212 -384.69847 0 555100 -384.69857 -384.69857 1.0859077 0.75288932 0.82043822 1.6843955 -384.69857 0 555200 -384.69858 -384.69858 0.30017757 0.83757242 0.67784319 -0.6148829 -384.69858 0 555300 -384.69858 -384.69858 0.011703206 -0.019085164 0.027464527 0.026730256 -384.69858 0 555338 -384.69858 -384.69858 0.0051660243 -0.044375082 -0.033843786 0.093716942 -384.69858 0 Loop time of 0.49846 on 1 procs for 319 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 = -384.698467045 -384.698575879 -384.698575879 Force two-norm initial, final = 0.0862097 8.79822e-05 Force max component initial, final = 0.0705986 7.23823e-05 Final line search alpha, max atom move = 1 7.23823e-05 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42145 | 0.42145 | 0.42145 | 0.0 | 84.55 Neigh | 0.030539 | 0.030539 | 0.030539 | 0.0 | 6.13 Comm | 0.012123 | 0.012123 | 0.012123 | 0.0 | 2.43 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.07 Other | | 0.03392 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 555338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555338 -384.71606 -384.71606 -73.573869 15.821238 -16.299519 -220.24333 -384.71606 0 555400 -384.71644 -384.71644 -21.371045 -22.119997 -16.866073 -25.127065 -384.71644 0 555500 -384.71645 -384.71645 0.66302319 3.6001183 0.33669738 -1.9477461 -384.71645 0 555600 -384.71645 -384.71645 0.23545786 0.14109686 0.21511794 0.35015877 -384.71645 0 555700 -384.71645 -384.71645 -0.030194672 -0.076340161 -0.049148289 0.034904434 -384.71645 0 555800 -384.71645 -384.71645 0.035508378 0.035471699 0.052838628 0.018214806 -384.71645 0 555900 -384.71645 -384.71645 0.015467043 0.0072282101 0.014683118 0.0244898 -384.71645 0 556000 -384.71645 -384.71645 -0.0047474093 -0.007054584 -0.010549569 0.0033619251 -384.71645 0 556100 -384.71645 -384.71645 0.00018777087 -0.00040878665 0.0006997409 0.00027235837 -384.71645 0 556200 -384.71645 -384.71645 2.8268248e-06 8.0061287e-06 -3.6512973e-06 4.1256431e-06 -384.71645 0 556300 -384.71645 -384.71645 -2.1961737e-08 -3.6688003e-08 -1.5595934e-08 -1.3601273e-08 -384.71645 0 556321 -384.71645 -384.71645 -1.1366166e-10 8.0949462e-09 -1.4690412e-08 6.2544808e-09 -384.71645 0 Loop time of 1.22881 on 1 procs for 983 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.716064835 -384.716449581 -384.716449581 Force two-norm initial, final = 0.183823 1.47842e-11 Force max component initial, final = 0.170096 1.13443e-11 Final line search alpha, max atom move = 1 1.13443e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0374 | 1.0374 | 1.0374 | 0.0 | 84.42 Neigh | 0.022493 | 0.022493 | 0.022493 | 0.0 | 1.83 Comm | 0.032895 | 0.032895 | 0.032895 | 0.0 | 2.68 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.09 Other | | 0.1347 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556321 -384.74127 -384.74127 -121.21732 7.6010208 -26.031825 -345.22117 -384.74127 0 556400 -384.74205 -384.74205 -4.3696353 -2.6816115 -4.1552594 -6.272035 -384.74205 0 556500 -384.74206 -384.74206 -0.24805081 -0.20124314 -0.30232407 -0.24058523 -384.74206 0 556600 -384.74206 -384.74206 0.99584328 1.2844136 1.5338314 0.16928483 -384.74206 0 556700 -384.74206 -384.74206 -0.014563933 -0.014869573 -0.018078858 -0.010743368 -384.74206 0 556800 -384.74206 -384.74206 -0.031591173 0.09256121 -0.032304794 -0.15502994 -384.74206 0 556900 -384.74206 -384.74206 -0.019518627 -0.019451469 0.0099561172 -0.049060529 -384.74206 0 557000 -384.74206 -384.74206 -0.0067671573 -0.00096102016 -0.016563512 -0.0027769393 -384.74206 0 557100 -384.74206 -384.74206 -0.0090029195 -0.004824566 -0.013048418 -0.0091357744 -384.74206 0 557200 -384.74206 -384.74206 -7.9799317e-05 -0.00012904826 -0.00013887923 2.8529542e-05 -384.74206 0 557300 -384.74206 -384.74206 -1.7192391e-07 -1.6759381e-07 4.8521769e-07 -8.3339562e-07 -384.74206 0 557369 -384.74206 -384.74206 1.1453138e-07 1.5158007e-06 4.9690602e-07 -1.6691125e-06 -384.74206 0 Loop time of 1.35415 on 1 procs for 1048 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 = -384.741272611 -384.742061015 -384.742061015 Force two-norm initial, final = 0.283906 1.84841e-09 Force max component initial, final = 0.266591 1.28901e-09 Final line search alpha, max atom move = 1 1.28901e-09 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1795 | 1.1795 | 1.1795 | 0.0 | 87.10 Neigh | 0.027469 | 0.027469 | 0.027469 | 0.0 | 2.03 Comm | 0.0359 | 0.0359 | 0.0359 | 0.0 | 2.65 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.0011797 | 0.0011797 | 0.0011797 | 0.0 | 0.09 Other | | 0.1099 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557369 -384.77348 -384.77348 -144.91601 37.559987 -33.746571 -438.56145 -384.77348 0 557400 -384.7746 -384.7746 6.1209877 1.4312021 3.4968932 13.434868 -384.7746 0 557500 -384.77469 -384.77469 -0.80055502 -3.5724019 -1.3098296 2.4805664 -384.77469 0 557600 -384.77469 -384.77469 0.75217271 0.78995507 0.54808341 0.91847963 -384.77469 0 557700 -384.77469 -384.77469 -0.087101902 -0.13123379 0.08720898 -0.21728089 -384.77469 0 557800 -384.77469 -384.77469 0.089927844 0.0053855624 0.11460583 0.14979214 -384.77469 0 557900 -384.77469 -384.77469 0.0077889291 0.014495354 0.0033663401 0.0055050935 -384.77469 0 558000 -384.77469 -384.77469 0.012999839 0.019018674 0.022514441 -0.0025335989 -384.77469 0 558100 -384.77469 -384.77469 -0.0022428297 -0.0026507765 -0.0046141606 0.000536448 -384.77469 0 558200 -384.77469 -384.77469 2.7680526e-05 5.6523978e-05 3.3580006e-05 -7.0624061e-06 -384.77469 0 558300 -384.77469 -384.77469 2.5988324e-07 1.2294834e-07 4.1954819e-07 2.371532e-07 -384.77469 0 558355 -384.77469 -384.77469 2.9934499e-08 3.0748756e-08 3.1947659e-08 2.7107082e-08 -384.77469 0 Loop time of 1.15355 on 1 procs for 986 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 = -384.773483521 -384.774691762 -384.774691762 Force two-norm initial, final = 0.36017 4.69423e-11 Force max component initial, final = 0.338623 2.46626e-11 Final line search alpha, max atom move = 1 2.46626e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99228 | 0.99228 | 0.99228 | 0.0 | 86.02 Neigh | 0.022535 | 0.022535 | 0.022535 | 0.0 | 1.95 Comm | 0.033075 | 0.033075 | 0.033075 | 0.0 | 2.87 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.0011537 | 0.0011537 | 0.0011537 | 0.0 | 0.10 Other | | 0.1043 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 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 : 558355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558355 -384.81156 -384.81156 -144.21036 94.310535 -35.408807 -491.53281 -384.81156 0 558400 -384.81304 -384.81304 -48.036844 -54.043451 -69.449321 -20.617762 -384.81304 0 558500 -384.81313 -384.81313 0.69057045 0.74007425 0.98598277 0.34565432 -384.81313 0 558600 -384.81313 -384.81313 0.24619755 -0.23562989 0.52905977 0.44516276 -384.81313 0 558700 -384.81313 -384.81313 0.2019437 0.36182062 0.039681352 0.20432913 -384.81313 0 558800 -384.81313 -384.81313 0.043554591 0.037588349 0.092823291 0.00025213502 -384.81313 0 558900 -384.81313 -384.81313 0.088610703 0.16761345 0.014409143 0.08380952 -384.81313 0 559000 -384.81313 -384.81313 -0.0027973011 -0.0047799888 -0.0033425589 -0.00026935553 -384.81313 0 559100 -384.81313 -384.81313 1.1004649e-05 -2.4651165e-05 -1.7902623e-05 7.5567735e-05 -384.81313 0 559200 -384.81313 -384.81313 2.4593104e-09 -8.1046773e-10 -2.4542874e-11 8.2129418e-09 -384.81313 0 559300 -384.81313 -384.81313 2.5309073e-09 1.0278396e-09 5.0383463e-09 1.5265358e-09 -384.81313 0 559325 -384.81313 -384.81313 1.8535831e-09 5.1160935e-09 -2.8903324e-09 3.3349883e-09 -384.81313 0 Loop time of 1.3502 on 1 procs for 970 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 = -384.811562771 -384.813126408 -384.813126408 Force two-norm initial, final = 0.4085 5.45391e-12 Force max component initial, final = 0.379457 3.94829e-12 Final line search alpha, max atom move = 1 3.94829e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1515 | 1.1515 | 1.1515 | 0.0 | 85.28 Neigh | 0.043055 | 0.043055 | 0.043055 | 0.0 | 3.19 Comm | 0.033578 | 0.033578 | 0.033578 | 0.0 | 2.49 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.08 Other | | 0.1208 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559325 -384.85363 -384.85363 -142.91883 141.27526 -39.595502 -530.43625 -384.85363 0 559400 -384.85538 -384.85538 10.824417 -15.040498 8.0222621 39.491486 -384.85538 0 559500 -384.8554 -384.8554 3.2008516 9.5616755 8.8832486 -8.8423693 -384.8554 0 559600 -384.8554 -384.8554 1.7642094 4.1279813 3.8968349 -2.7321881 -384.8554 0 559700 -384.8554 -384.8554 -0.56541422 -1.5679131 -0.35717624 0.22884664 -384.8554 0 559800 -384.8554 -384.8554 -0.12660545 0.033041894 -0.19510776 -0.21775047 -384.8554 0 559900 -384.8554 -384.8554 -0.0043577952 -0.00044884782 -0.0037870081 -0.0088375298 -384.8554 0 560000 -384.8554 -384.8554 -0.0020566966 -0.002743701 0.00046471513 -0.0038911038 -384.8554 0 560100 -384.8554 -384.8554 -1.1023879e-06 -0.00014334013 -6.1645027e-05 0.00020167799 -384.8554 0 560200 -384.8554 -384.8554 -3.3918708e-08 -9.8451692e-08 1.4108387e-08 -1.7412821e-08 -384.8554 0 560277 -384.8554 -384.8554 6.5509352e-09 -7.4089473e-10 1.0069497e-08 1.0324204e-08 -384.8554 0 Loop time of 1.47418 on 1 procs for 952 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 = -384.853632386 -384.855403626 -384.855403626 Force two-norm initial, final = 0.446968 1.14874e-11 Force max component initial, final = 0.409412 7.97009e-12 Final line search alpha, max atom move = 1 7.97009e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1696 | 1.1696 | 1.1696 | 0.0 | 79.34 Neigh | 0.10662 | 0.10662 | 0.10662 | 0.0 | 7.23 Comm | 0.045072 | 0.045072 | 0.045072 | 0.0 | 3.06 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.07 Other | | 0.1516 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 169 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560277 -384.89686 -384.89686 -137.50987 168.20966 -40.253513 -540.48577 -384.89686 0 560300 -384.89853 -384.89853 40.035936 25.716495 70.822171 23.569141 -384.89853 0 560400 -384.89875 -384.89875 -3.7801104 -28.266694 11.852726 5.0736364 -384.89875 0 560500 -384.89875 -384.89875 0.66705409 0.49687135 0.82708653 0.6772044 -384.89875 0 560600 -384.89875 -384.89875 0.15381884 -0.028269747 0.14258251 0.34714377 -384.89875 0 560700 -384.89875 -384.89875 0.10178529 0.20118219 0.096076716 0.0080969832 -384.89875 0 560800 -384.89875 -384.89875 -5.418366e-05 -0.0026390749 0.001072708 0.0014038159 -384.89875 0 560900 -384.89875 -384.89875 -0.00041557387 -0.00039513799 -0.00033251445 -0.00051906916 -384.89875 0 561000 -384.89875 -384.89875 -2.148885e-08 8.8361967e-07 -9.353315e-07 -1.275472e-08 -384.89875 0 561073 -384.89875 -384.89875 1.2731758e-10 1.9020703e-08 7.5958171e-10 -1.9398332e-08 -384.89875 0 Loop time of 1.10308 on 1 procs for 796 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 = -384.896864164 -384.898751369 -384.898751369 Force two-norm initial, final = 0.459759 2.28337e-11 Force max component initial, final = 0.417099 1.4973e-11 Final line search alpha, max atom move = 1 1.4973e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93724 | 0.93724 | 0.93724 | 0.0 | 84.97 Neigh | 0.038629 | 0.038629 | 0.038629 | 0.0 | 3.50 Comm | 0.041015 | 0.041015 | 0.041015 | 0.0 | 3.72 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.08 Other | | 0.08519 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561073 -384.93791 -384.93791 -126.18356 173.41656 -39.646725 -512.32051 -384.93791 0 561100 -384.93945 -384.93945 38.217279 22.020427 57.088064 35.543345 -384.93945 0 561200 -384.93956 -384.93956 -2.0628288 -4.6831124 -0.42133402 -1.0840399 -384.93956 0 561300 -384.93956 -384.93956 0.23633987 0.52583896 0.56869236 -0.38551172 -384.93956 0 561400 -384.93956 -384.93956 -0.079298913 0.1165088 -0.45880787 0.10440233 -384.93956 0 561500 -384.93956 -384.93956 0.00064031393 -0.018926579 -0.027944422 0.048791943 -384.93956 0 561600 -384.93956 -384.93956 -0.0024758717 -0.00058303049 -0.009749992 0.0029054073 -384.93956 0 561700 -384.93956 -384.93956 -4.7718169e-05 4.8677201e-05 -0.00043076362 0.00023893191 -384.93956 0 561788 -384.93956 -384.93956 0.00027915155 0.0003006881 0.00032379634 0.0002129702 -384.93956 0 Loop time of 0.90345 on 1 procs for 715 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 = -384.937911625 -384.939561912 -384.939561912 Force two-norm initial, final = 0.438107 3.79533e-07 Force max component initial, final = 0.395293 2.49805e-07 Final line search alpha, max atom move = 1 2.49805e-07 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77666 | 0.77666 | 0.77666 | 0.0 | 85.97 Neigh | 0.041282 | 0.041282 | 0.041282 | 0.0 | 4.57 Comm | 0.021668 | 0.021668 | 0.021668 | 0.0 | 2.40 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.07 Other | | 0.06307 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 59 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 : 561788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561788 -384.97249 -384.97249 -107.96992 156.09072 -39.017319 -440.98317 -384.97249 0 561800 -384.9734 -384.9734 -84.936426 -137.58205 -85.011815 -32.215414 -384.9734 0 561900 -384.97367 -384.97367 10.43375 16.641977 9.6442969 5.0149745 -384.97367 0 562000 -384.97367 -384.97367 -0.054503431 -0.13105979 0.079660961 -0.11211146 -384.97367 0 562100 -384.97367 -384.97367 -0.009987258 -0.0046580722 0.0034033938 -0.028707096 -384.97367 0 562200 -384.97367 -384.97367 -0.00053849908 -0.0013085545 -0.00064077705 0.00033383432 -384.97367 0 562300 -384.97367 -384.97367 1.2697677e-06 5.7662004e-06 -9.4606e-06 7.5037027e-06 -384.97367 0 562343 -384.97367 -384.97367 -1.5418053e-05 -1.4671982e-05 -1.6354636e-05 -1.5227541e-05 -384.97367 0 Loop time of 0.596418 on 1 procs for 555 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 = -384.972486653 -384.973674227 -384.973674227 Force two-norm initial, final = 0.378178 2.06662e-08 Force max component initial, final = 0.340199 1.26159e-08 Final line search alpha, max atom move = 1 1.26159e-08 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49731 | 0.49731 | 0.49731 | 0.0 | 83.38 Neigh | 0.02944 | 0.02944 | 0.02944 | 0.0 | 4.94 Comm | 0.018511 | 0.018511 | 0.018511 | 0.0 | 3.10 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.09 Other | | 0.05047 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562343 -384.99636 -384.99636 -78.605515 116.06453 -37.663331 -314.21774 -384.99636 0 562400 -384.9969 -384.9969 -10.840219 11.578412 -31.532561 -12.566508 -384.9969 0 562500 -384.99693 -384.99693 1.4182667 3.5977784 -3.4348936 4.0919155 -384.99693 0 562600 -384.99693 -384.99693 -1.9395203 -0.043503841 -4.3700298 -1.4050272 -384.99693 0 562700 -384.99693 -384.99693 -0.71341363 -1.1673929 -0.74409535 -0.22875265 -384.99693 0 562800 -384.99693 -384.99693 -0.29194759 -0.59138927 -0.14306006 -0.14139345 -384.99693 0 562900 -384.99693 -384.99693 -0.0059182228 -0.01405686 -0.0022102379 -0.001487571 -384.99693 0 563000 -384.99693 -384.99693 -0.001656998 0.0014253067 -0.0062861679 -0.00011013281 -384.99693 0 563100 -384.99693 -384.99693 -0.0030101735 -0.0011928774 -0.0046125916 -0.0032250517 -384.99693 0 563200 -384.99693 -384.99693 -2.7897166e-07 -2.0347847e-06 1.2189219e-06 -2.1052248e-08 -384.99693 0 563245 -384.99693 -384.99693 6.6060396e-09 2.4270039e-08 1.6821184e-08 -2.1273105e-08 -384.99693 0 Loop time of 1.34208 on 1 procs for 902 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 = -384.996355666 -384.996933501 -384.996933501 Force two-norm initial, final = 0.270706 3.059e-11 Force max component initial, final = 0.242373 1.87155e-11 Final line search alpha, max atom move = 1 1.87155e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.145 | 1.145 | 1.145 | 0.0 | 85.32 Neigh | 0.023233 | 0.023233 | 0.023233 | 0.0 | 1.73 Comm | 0.042944 | 0.042944 | 0.042944 | 0.0 | 3.20 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.07 Other | | 0.1298 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 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 : 563245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563245 -385.00599 -385.00599 -33.463591 62.583392 -32.758788 -130.21538 -385.00599 0 563300 -385.00608 -385.00608 -9.9722945 -3.8658163 -10.451553 -15.599514 -385.00608 0 563400 -385.00609 -385.00609 0.91487022 2.4721144 0.33085209 -0.058355886 -385.00609 0 563500 -385.00609 -385.00609 0.15503293 0.57077885 0.21792155 -0.32360159 -385.00609 0 563600 -385.00609 -385.00609 0.009583527 0.032834409 -0.011446767 0.0073629382 -385.00609 0 563700 -385.00609 -385.00609 -0.0017754679 0.014149336 -0.0096923893 -0.0097833509 -385.00609 0 563800 -385.00609 -385.00609 -0.00291691 0.012185401 -0.011933312 -0.0090028188 -385.00609 0 563900 -385.00609 -385.00609 0.0017747456 0.002171279 0.0016853918 0.001467566 -385.00609 0 564000 -385.00609 -385.00609 -0.00024660677 -0.00034830296 -0.00051279078 0.00012127343 -385.00609 0 564100 -385.00609 -385.00609 -1.1690501e-07 -6.444472e-07 1.4862918e-07 1.4510298e-07 -385.00609 0 564110 -385.00609 -385.00609 -6.6948038e-08 1.4362499e-07 1.1873183e-07 -4.6320094e-07 -385.00609 0 Loop time of 1.61778 on 1 procs for 865 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 = -385.005987267 -385.006087597 -385.006087597 Force two-norm initial, final = 0.118142 3.85941e-10 Force max component initial, final = 0.100434 3.57287e-10 Final line search alpha, max atom move = 1 3.57287e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3675 | 1.3675 | 1.3675 | 0.0 | 84.53 Neigh | 0.047472 | 0.047472 | 0.047472 | 0.0 | 2.93 Comm | 0.030783 | 0.030783 | 0.030783 | 0.0 | 1.90 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.07 Other | | 0.1708 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 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 : 564110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564110 -384.99968 -384.99968 23.038396 5.2066486 -20.385358 84.293896 -384.99968 0 564200 -384.99976 -384.99976 0.49583014 0.46160681 1.5765919 -0.55070827 -384.99976 0 564300 -384.99976 -384.99976 0.91207185 0.70797635 1.1158775 0.91236173 -384.99976 0 564400 -384.99976 -384.99976 0.1806472 0.11133661 0.20645351 0.22415147 -384.99976 0 564484 -384.99976 -384.99976 -0.00067341795 0.027753193 0.022809683 -0.05258313 -384.99976 0 Loop time of 0.726297 on 1 procs for 374 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 = -384.999677301 -384.999761078 -384.999761078 Force two-norm initial, final = 0.0747467 4.92728e-05 Force max component initial, final = 0.0650131 4.05542e-05 Final line search alpha, max atom move = 1 4.05542e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61401 | 0.61401 | 0.61401 | 0.0 | 84.54 Neigh | 0.008471 | 0.008471 | 0.008471 | 0.0 | 1.17 Comm | 0.013241 | 0.013241 | 0.013241 | 0.0 | 1.82 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.016548 | 0.016548 | 0.016548 | 0.0 | 2.28 Other | | 0.07396 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564484 -384.97828 -384.97828 76.092314 -54.484752 -6.4674481 289.22914 -384.97828 0 564500 -384.97878 -384.97878 15.663591 17.478474 15.447927 14.064373 -384.97878 0 564600 -384.97884 -384.97884 1.8137403 6.5014463 -1.4846795 0.42445416 -384.97884 0 564700 -384.97885 -384.97885 -0.17887896 1.5690083 -0.68305894 -1.4225862 -384.97885 0 564800 -384.97885 -384.97885 0.36058536 0.078067641 0.47355431 0.53013414 -384.97885 0 564900 -384.97885 -384.97885 0.018980712 0.011844777 0.018408193 0.026689167 -384.97885 0 565000 -384.97885 -384.97885 0.00046466156 -0.0016345974 0.0010028917 0.0020256903 -384.97885 0 565057 -384.97885 -384.97885 -6.3345022e-05 0.00021066455 -0.00026871628 -0.00013198333 -384.97885 0 Loop time of 0.862595 on 1 procs for 573 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.978276082 -384.978846083 -384.978846083 Force two-norm initial, final = 0.241763 7.36027e-07 Force max component initial, final = 0.223077 2.07271e-07 Final line search alpha, max atom move = 1 2.07271e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74282 | 0.74282 | 0.74282 | 0.0 | 86.11 Neigh | 0.02659 | 0.02659 | 0.02659 | 0.0 | 3.08 Comm | 0.022409 | 0.022409 | 0.022409 | 0.0 | 2.60 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.08 Other | | 0.06991 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 565057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565057 -384.94479 -384.94479 114.53175 -113.32811 3.4823725 453.44099 -384.94479 0 565100 -384.94603 -384.94603 -4.8858943 -12.03978 -12.107237 9.4893338 -384.94603 0 565200 -384.94609 -384.94609 -0.060320167 -0.15944035 -0.10360675 0.082086601 -384.94609 0 565300 -384.94609 -384.94609 -0.41861185 -0.54408088 -0.48056574 -0.23118894 -384.94609 0 565400 -384.94609 -384.94609 -0.31768215 -0.34839628 -0.59913222 -0.0055179431 -384.94609 0 565500 -384.94609 -384.94609 -0.041413129 -0.00015711707 -0.013377246 -0.11070502 -384.94609 0 565600 -384.94609 -384.94609 -0.010263914 -0.008898759 0.0051652292 -0.027058213 -384.94609 0 565700 -384.94609 -384.94609 0.012286369 0.012905224 0.011338959 0.012614925 -384.94609 0 565800 -384.94609 -384.94609 0.00085719108 0.00091652796 0.00085103784 0.00080400744 -384.94609 0 565878 -384.94609 -384.94609 3.2637836e-07 9.1243156e-08 1.0616471e-06 -1.7375517e-07 -384.94609 0 Loop time of 1.53906 on 1 procs for 821 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 = -384.944788918 -384.946087013 -384.946087013 Force two-norm initial, final = 0.381573 8.89239e-10 Force max component initial, final = 0.349756 8.18971e-10 Final line search alpha, max atom move = 1 8.18971e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3194 | 1.3194 | 1.3194 | 0.0 | 85.73 Neigh | 0.022869 | 0.022869 | 0.022869 | 0.0 | 1.49 Comm | 0.067414 | 0.067414 | 0.067414 | 0.0 | 4.38 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.06 Other | | 0.1284 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 565878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565878 -384.90318 -384.90318 133.4302 -164.28597 10.600826 553.97573 -384.90318 0 565900 -384.90493 -384.90493 -36.936528 10.780848 -93.272267 -28.318164 -384.90493 0 566000 -384.90505 -384.90505 -0.81984775 -14.385603 2.6673427 9.258717 -384.90505 0 566100 -384.90506 -384.90506 1.2225393 1.551951 1.3470693 0.76859765 -384.90506 0 566200 -384.90506 -384.90506 0.52098168 -0.11686089 0.35052474 1.3292812 -384.90506 0 566300 -384.90506 -384.90506 0.11632963 -0.13416674 -0.057331948 0.54048758 -384.90506 0 566400 -384.90506 -384.90506 0.049860359 0.077189175 0.11947163 -0.047079723 -384.90506 0 566500 -384.90506 -384.90506 -0.10381044 -0.12642187 -0.10992336 -0.07508608 -384.90506 0 566553 -384.90506 -384.90506 -0.0021799669 0.002079824 0.0040321301 -0.012651855 -384.90506 0 Loop time of 0.992295 on 1 procs for 675 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 = -384.90317873 -384.905055712 -384.905055712 Force two-norm initial, final = 0.471264 1.10448e-05 Force max component initial, final = 0.427355 9.75793e-06 Final line search alpha, max atom move = 1 9.75793e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83873 | 0.83873 | 0.83873 | 0.0 | 84.52 Neigh | 0.028492 | 0.028492 | 0.028492 | 0.0 | 2.87 Comm | 0.022076 | 0.022076 | 0.022076 | 0.0 | 2.22 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.07 Other | | 0.1021 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 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 : 566553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566553 -384.85723 -384.85723 141.97707 -192.94918 19.960496 598.91989 -384.85723 0 566600 -384.85933 -384.85933 77.788591 51.728579 92.032442 89.604752 -384.85933 0 566700 -384.8594 -384.8594 1.0298836 -0.78929887 0.67414121 3.2048084 -384.8594 0 566800 -384.8594 -384.8594 0.37754329 0.29597771 -0.0013675403 0.83801969 -384.8594 0 566900 -384.8594 -384.8594 0.17935447 -0.099835817 0.34684503 0.29105421 -384.8594 0 567000 -384.8594 -384.8594 -0.14485182 -0.28187871 -0.14370036 -0.008976393 -384.8594 0 567100 -384.8594 -384.8594 -0.07864031 -0.10062642 -0.12718256 -0.00811195 -384.8594 0 567200 -384.8594 -384.8594 -0.11892148 -0.087698117 -0.25683096 -0.01223536 -384.8594 0 567300 -384.8594 -384.8594 -0.13611746 -0.050296618 -0.35047908 -0.0075766896 -384.8594 0 567400 -384.8594 -384.8594 -0.083844857 -0.21034092 -0.0055899974 -0.035603653 -384.8594 0 567500 -384.8594 -384.8594 -0.030515033 -0.068385888 -0.024029523 0.00087031242 -384.8594 0 567600 -384.8594 -384.8594 -0.031517546 0.0066281768 -0.075915193 -0.025265623 -384.8594 0 567700 -384.8594 -384.8594 0.0001651791 -0.0021680203 -0.0034797881 0.0061433457 -384.8594 0 567800 -384.8594 -384.8594 -0.00094911556 -0.00093958942 -0.00078947555 -0.0011182817 -384.8594 0 567900 -384.8594 -384.8594 -9.1481846e-07 -1.0059509e-06 -1.4955284e-06 -2.4297613e-07 -384.8594 0 568000 -384.8594 -384.8594 -1.5406968e-09 2.8447282e-09 8.8413794e-09 -1.6308198e-08 -384.8594 0 568024 -384.8594 -384.8594 5.9958711e-09 3.2069034e-08 -2.9821675e-10 -1.3783204e-08 -384.8594 0 Loop time of 1.60669 on 1 procs for 1471 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 = -384.857228373 -384.85939694 -384.85939694 Force two-norm initial, final = 0.513407 2.93663e-11 Force max component initial, final = 0.46209 2.47528e-11 Final line search alpha, max atom move = 1 2.47528e-11 Iterations, force evaluations = 1471 2942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3969 | 1.3969 | 1.3969 | 0.0 | 86.94 Neigh | 0.028703 | 0.028703 | 0.028703 | 0.0 | 1.79 Comm | 0.044825 | 0.044825 | 0.044825 | 0.0 | 2.79 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.02 Modify | 0.0014741 | 0.0014741 | 0.0014741 | 0.0 | 0.09 Other | | 0.1345 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568024 -384.83108 -384.83108 135.89293 35.566981 -18.417158 390.52897 -384.83108 0 568100 -384.83185 -384.83185 -22.365545 -9.9412487 -32.958953 -24.196433 -384.83185 0 568200 -384.83187 -384.83187 1.2656121 1.8219663 1.6191486 0.35572156 -384.83187 0 568300 -384.83187 -384.83187 0.52852207 0.88672137 0.81911523 -0.1202704 -384.83187 0 568400 -384.83187 -384.83187 0.035324584 0.28623656 -0.055854553 -0.12440826 -384.83187 0 568500 -384.83187 -384.83187 0.053953011 0.025128233 0.093023891 0.043706908 -384.83187 0 568600 -384.83187 -384.83187 0.023825578 0.050035607 -0.0049547992 0.026395925 -384.83187 0 568700 -384.83187 -384.83187 0.021251017 0.037073531 0.018121571 0.008557949 -384.83187 0 568800 -384.83187 -384.83187 0.022532884 0.023331966 0.035153452 0.009113234 -384.83187 0 568900 -384.83187 -384.83187 0.0018430467 0.00019876702 -0.00025246715 0.0055828402 -384.83187 0 568949 -384.83187 -384.83187 -0.0022144961 -0.0023740762 -0.0035013619 -0.00076805008 -384.83187 0 Loop time of 1.90858 on 1 procs for 925 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 = -384.831078126 -384.831865903 -384.831865903 Force two-norm initial, final = 0.317828 3.59719e-06 Force max component initial, final = 0.301355 2.70238e-06 Final line search alpha, max atom move = 1 2.70238e-06 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.714 | 1.714 | 1.714 | 0.0 | 89.81 Neigh | 0.020947 | 0.020947 | 0.020947 | 0.0 | 1.10 Comm | 0.030763 | 0.030763 | 0.030763 | 0.0 | 1.61 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.06 Other | | 0.1416 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 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 : 568949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568949 -384.78076 -384.78076 162.25163 -182.38063 20.258201 648.87733 -384.78076 0 569000 -384.78312 -384.78312 -61.082741 -96.611601 -78.136002 -8.5006183 -384.78312 0 569100 -384.78317 -384.78317 3.4508355 2.5245492 3.9059506 3.9220066 -384.78317 0 569200 -384.78317 -384.78317 -1.6365915 -1.0877796 -1.4170136 -2.4049814 -384.78317 0 569300 -384.78317 -384.78317 -0.39527128 -0.31036404 -0.22891557 -0.64653421 -384.78317 0 569400 -384.78317 -384.78317 -0.017775413 0.0035041311 -0.022798901 -0.034031469 -384.78317 0 569500 -384.78317 -384.78317 -0.04913613 -0.012505639 -0.099765649 -0.035137103 -384.78317 0 569600 -384.78317 -384.78317 -0.00035367081 -0.00028612199 0.0007744228 -0.0015493132 -384.78317 0 569700 -384.78317 -384.78317 -5.5961539e-06 -6.5969227e-06 -5.475516e-06 -4.7160229e-06 -384.78317 0 569782 -384.78317 -384.78317 1.9252797e-08 -1.6635216e-07 1.5855922e-07 6.5551337e-08 -384.78317 0 Loop time of 1.91984 on 1 procs for 833 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.780760693 -384.78316571 -384.78316571 Force two-norm initial, final = 0.549922 1.85643e-10 Force max component initial, final = 0.500783 1.28438e-10 Final line search alpha, max atom move = 1 1.28438e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5942 | 1.5942 | 1.5942 | 0.0 | 83.04 Neigh | 0.028777 | 0.028777 | 0.028777 | 0.0 | 1.50 Comm | 0.046794 | 0.046794 | 0.046794 | 0.0 | 2.44 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.05 Other | | 0.2489 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 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 : 569782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569782 -384.73525 -384.73525 171.08443 -141.4027 25.50736 629.14863 -384.73525 0 569800 -384.73723 -384.73723 -54.885922 -140.96862 68.325407 -92.01455 -384.73723 0 569900 -384.73746 -384.73746 -8.4640281 -13.184012 -6.5797275 -5.6283445 -384.73746 0 570000 -384.73746 -384.73746 0.56648043 0.2747248 0.63970183 0.78501466 -384.73746 0 570100 -384.73746 -384.73746 0.54005015 1.2423802 0.45597706 -0.078206838 -384.73746 0 570200 -384.73746 -384.73746 0.13371608 0.22192831 0.19775572 -0.018535785 -384.73746 0 570300 -384.73746 -384.73746 -0.056387818 -0.12328039 -0.059089072 0.013206005 -384.73746 0 570400 -384.73746 -384.73746 0.0043778198 0.081964853 -0.034352061 -0.034479332 -384.73746 0 570500 -384.73746 -384.73746 -0.0031990309 -0.0050923406 -0.0039761804 -0.00052857164 -384.73746 0 570600 -384.73746 -384.73746 0.00066719047 0.00079298437 -0.0011320586 0.0023406457 -384.73746 0 570700 -384.73746 -384.73746 -3.3851899e-05 -3.2925008e-05 -1.8237715e-06 -6.6806917e-05 -384.73746 0 570800 -384.73746 -384.73746 2.955811e-05 2.6574872e-05 3.893642e-05 2.3163037e-05 -384.73746 0 570900 -384.73746 -384.73746 6.1969607e-07 4.0580777e-07 5.2451493e-07 9.2876552e-07 -384.73746 0 570944 -384.73746 -384.73746 9.3657792e-09 2.2094032e-08 -6.3882413e-09 1.2391546e-08 -384.73746 0 Loop time of 1.83367 on 1 procs for 1162 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 = -384.735249327 -384.73745941 -384.73745941 Force two-norm initial, final = 0.525678 2.0333e-11 Force max component initial, final = 0.485641 1.7061e-11 Final line search alpha, max atom move = 1 1.7061e-11 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5982 | 1.5982 | 1.5982 | 0.0 | 87.16 Neigh | 0.021318 | 0.021318 | 0.021318 | 0.0 | 1.16 Comm | 0.043114 | 0.043114 | 0.043114 | 0.0 | 2.35 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.001406 | 0.001406 | 0.001406 | 0.0 | 0.08 Other | | 0.1694 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 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 : 570944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570944 -384.69531 -384.69531 184.47996 -73.394301 30.357919 596.47627 -384.69531 0 571000 -384.6971 -384.6971 10.275767 -7.8566194 10.548921 28.135 -384.6971 0 571100 -384.69712 -384.69712 9.3358563 5.1930791 4.9933344 17.821155 -384.69712 0 571200 -384.69714 -384.69714 5.8537997 1.5317741 1.3325513 14.697074 -384.69714 0 571300 -384.69714 -384.69714 -0.39453754 -0.48002531 -0.48231615 -0.22127117 -384.69714 0 571400 -384.69715 -384.69715 0.17593181 -0.025023992 1.3406933 -0.78787385 -384.69715 0 571500 -384.69715 -384.69715 -0.44680542 -1.0488415 -0.24140503 -0.050169681 -384.69715 0 571600 -384.69715 -384.69715 -0.021610994 -0.026756485 -0.0182827 -0.019793798 -384.69715 0 571700 -384.69715 -384.69715 -0.034943104 -0.044422476 -0.039725493 -0.020681343 -384.69715 0 571800 -384.69715 -384.69715 0.00033322967 0.0006421177 0.0029794484 -0.0026218771 -384.69715 0 571900 -384.69715 -384.69715 0.00041135227 0.0024177106 0.0021290217 -0.0033126754 -384.69715 0 572000 -384.69715 -384.69715 -5.3974533e-07 3.7400954e-05 -4.8315109e-05 9.2949188e-06 -384.69715 0 572100 -384.69715 -384.69715 1.138616e-06 1.3867678e-06 9.8952553e-07 1.0395547e-06 -384.69715 0 572134 -384.69715 -384.69715 -9.1838327e-09 1.7042002e-08 -1.6007023e-09 -4.2992798e-08 -384.69715 0 Loop time of 2.34102 on 1 procs for 1190 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 = -384.695309936 -384.697145249 -384.697145249 Force two-norm initial, final = 0.488929 5.01696e-11 Force max component initial, final = 0.460514 3.31891e-11 Final line search alpha, max atom move = 1 3.31891e-11 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8374 | 1.8374 | 1.8374 | 0.0 | 78.49 Neigh | 0.19452 | 0.19452 | 0.19452 | 0.0 | 8.31 Comm | 0.098557 | 0.098557 | 0.098557 | 0.0 | 4.21 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0014715 | 0.0014715 | 0.0014715 | 0.0 | 0.06 Other | | 0.2088 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 230 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572134 -384.66238 -384.66238 174.62517 -23.126781 23.548949 523.45333 -384.66238 0 572200 -384.66375 -384.66375 -6.8952585 15.307007 0.54790355 -36.540686 -384.66375 0 572300 -384.66377 -384.66377 -0.36990167 -0.59583761 0.76315211 -1.2770195 -384.66377 0 572400 -384.66377 -384.66377 0.1133256 0.4581304 -0.27391524 0.15576164 -384.66377 0 572500 -384.66377 -384.66377 -0.01658393 0.11672653 -0.10798208 -0.058496238 -384.66377 0 572600 -384.66377 -384.66377 -0.017879113 -0.02396457 -0.01045119 -0.019221579 -384.66377 0 572700 -384.66377 -384.66377 -0.00041085362 -0.00054581418 -0.0010331546 0.00034640791 -384.66377 0 572800 -384.66377 -384.66377 -0.00011620518 -0.00012401524 1.9270056e-05 -0.00024387036 -384.66377 0 572900 -384.66377 -384.66377 1.0480491e-07 -1.8503604e-05 2.2929097e-05 -4.1110779e-06 -384.66377 0 572967 -384.66377 -384.66377 2.161956e-08 1.3801033e-08 1.7289168e-08 3.3768478e-08 -384.66377 0 Loop time of 1.3827 on 1 procs for 833 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 = -384.662382618 -384.663773841 -384.663773841 Force two-norm initial, final = 0.424878 3.92585e-11 Force max component initial, final = 0.404219 2.60748e-11 Final line search alpha, max atom move = 1 2.60748e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1948 | 1.1948 | 1.1948 | 0.0 | 86.41 Neigh | 0.0205 | 0.0205 | 0.0205 | 0.0 | 1.48 Comm | 0.030881 | 0.030881 | 0.030881 | 0.0 | 2.23 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.0010829 | 0.0010829 | 0.0010829 | 0.0 | 0.08 Other | | 0.1352 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 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 : 572967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572967 -384.63715 -384.63715 142.63292 -11.964094 13.927585 425.93526 -384.63715 0 573000 -384.63795 -384.63795 15.750571 12.846155 12.732366 21.673193 -384.63795 0 573100 -384.638 -384.638 -4.732615 -2.9041996 -0.68468378 -10.608961 -384.638 0 573200 -384.63801 -384.63801 -1.1982218 -0.23491838 0.26511471 -3.6248618 -384.63801 0 573300 -384.63801 -384.63801 0.43339575 -0.053045671 0.075375137 1.2778578 -384.63801 0 573400 -384.63801 -384.63801 0.014935992 0.018275628 0.019054221 0.0074781273 -384.63801 0 573500 -384.63801 -384.63801 -0.013039945 -0.034747767 0.018350092 -0.022722158 -384.63801 0 573600 -384.63801 -384.63801 -0.017753923 -0.028148272 -0.012293451 -0.012820046 -384.63801 0 573656 -384.63801 -384.63801 -0.0053813783 -0.0055669212 -0.0038672577 -0.0067099558 -384.63801 0 Loop time of 1.27002 on 1 procs for 689 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.637148253 -384.638005849 -384.638005849 Force two-norm initial, final = 0.343927 8.7862e-06 Force max component initial, final = 0.328985 5.1823e-06 Final line search alpha, max atom move = 1 5.1823e-06 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0037 | 1.0037 | 1.0037 | 0.0 | 79.03 Neigh | 0.084935 | 0.084935 | 0.084935 | 0.0 | 6.69 Comm | 0.070506 | 0.070506 | 0.070506 | 0.0 | 5.55 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.07 Other | | 0.1099 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 65 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573656 -384.61968 -384.61968 95.462594 -29.177402 5.3900633 310.17512 -384.61968 0 573700 -384.62008 -384.62008 -10.686261 -12.659948 6.7412682 -26.140102 -384.62008 0 573800 -384.62009 -384.62009 2.920434 0.59663931 1.2170293 6.9476335 -384.62009 0 573900 -384.6201 -384.6201 1.7065511 -0.10864312 -0.092040899 5.3203374 -384.6201 0 574000 -384.6201 -384.6201 1.3569683 1.3029084 1.2351064 1.5328901 -384.6201 0 574100 -384.6201 -384.6201 -0.05402332 -0.0049948119 -0.078834043 -0.078241105 -384.6201 0 574200 -384.6201 -384.6201 -0.083364632 -0.11893331 -0.10720171 -0.023958876 -384.6201 0 574300 -384.6201 -384.6201 -0.1628583 -0.31122547 -0.1309628 -0.046386637 -384.6201 0 574400 -384.6201 -384.6201 0.042089029 -0.15892406 0.21649733 0.06869382 -384.6201 0 574500 -384.6201 -384.6201 -0.035239457 0.0068567361 -0.045571584 -0.067003524 -384.6201 0 574600 -384.6201 -384.6201 0.019046297 0.024583789 0.027498576 0.0050565262 -384.6201 0 574700 -384.6201 -384.6201 0.0087049436 -0.0044739405 0.0015317494 0.029057022 -384.6201 0 574800 -384.6201 -384.6201 1.0171614e-05 -0.00025233588 -4.8545642e-05 0.00033139636 -384.6201 0 574900 -384.6201 -384.6201 -1.1429573e-07 -2.7062132e-07 -3.8319795e-07 3.1093207e-07 -384.6201 0 575000 -384.6201 -384.6201 9.3122661e-08 1.6884013e-07 -3.1299476e-08 1.4182733e-07 -384.6201 0 575057 -384.6201 -384.6201 3.227717e-10 -5.0491582e-10 -1.0988597e-09 2.5720906e-09 -384.6201 0 Loop time of 3.35579 on 1 procs for 1401 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 = -384.619681659 -384.620097768 -384.620097768 Force two-norm initial, final = 0.249815 3.92889e-12 Force max component initial, final = 0.239612 1.98683e-12 Final line search alpha, max atom move = 1 1.98683e-12 Iterations, force evaluations = 1401 2802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0022 | 3.0022 | 3.0022 | 0.0 | 89.46 Neigh | 0.048693 | 0.048693 | 0.048693 | 0.0 | 1.45 Comm | 0.11367 | 0.11367 | 0.11367 | 0.0 | 3.39 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.01 Modify | 0.0016894 | 0.0016894 | 0.0016894 | 0.0 | 0.05 Other | | 0.1893 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 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 : 575057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575057 -384.61022 -384.61022 57.092726 -25.115807 1.4796492 194.91433 -384.61022 0 575100 -384.61035 -384.61035 -16.92331 0.5333242 -20.927486 -30.375769 -384.61035 0 575200 -384.61036 -384.61036 3.4980486 0.44975843 5.1551236 4.8892639 -384.61036 0 575300 -384.61036 -384.61036 0.30278931 -0.35607355 0.88806524 0.37637623 -384.61036 0 575400 -384.61036 -384.61036 -0.15703293 -0.16615508 -0.36613686 0.061193145 -384.61036 0 575500 -384.61036 -384.61036 -0.0071738265 -0.021153933 0.025543207 -0.025910753 -384.61036 0 575600 -384.61036 -384.61036 -0.003486091 -0.0051760478 0.0024434842 -0.0077257095 -384.61036 0 575700 -384.61036 -384.61036 -8.5287758e-05 -0.00014019354 0.00012356451 -0.00023923425 -384.61036 0 575800 -384.61036 -384.61036 1.1490468e-07 2.9761403e-06 2.8229192e-06 -5.4543456e-06 -384.61036 0 575881 -384.61036 -384.61036 1.2001407e-08 5.6903109e-08 -2.6380847e-08 5.4819581e-09 -384.61036 0 Loop time of 2.12003 on 1 procs for 824 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 = -384.610216583 -384.610364429 -384.610364429 Force two-norm initial, final = 0.156009 5.23954e-11 Force max component initial, final = 0.15059 4.39677e-11 Final line search alpha, max atom move = 1 4.39677e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8419 | 1.8419 | 1.8419 | 0.0 | 86.88 Neigh | 0.041806 | 0.041806 | 0.041806 | 0.0 | 1.97 Comm | 0.06331 | 0.06331 | 0.06331 | 0.0 | 2.99 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.05 Other | | 0.1718 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 44 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 : 575881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575881 -384.60902 -384.60902 37.991674 21.264383 5.8758028 86.834838 -384.60902 0 575900 -384.60904 -384.60904 -0.85845542 -2.494662 -1.2639418 1.1832376 -384.60904 0 576000 -384.60904 -384.60904 0.29677589 0.32391418 0.0093624442 0.55705104 -384.60904 0 576100 -384.60904 -384.60904 0.3419668 0.42615093 -0.30560154 0.90535101 -384.60904 0 576200 -384.60904 -384.60904 0.25006682 0.50869769 -0.066580027 0.30808281 -384.60904 0 576279 -384.60904 -384.60904 0.0097430474 0.044188524 0.036504952 -0.051464333 -384.60904 0 Loop time of 0.970894 on 1 procs for 398 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 = -384.609018548 -384.609040444 -384.609040444 Force two-norm initial, final = 0.070166 8.7254e-05 Force max component initial, final = 0.0670932 3.97638e-05 Final line search alpha, max atom move = 1 3.97638e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83515 | 0.83515 | 0.83515 | 0.0 | 86.02 Neigh | 0.026005 | 0.026005 | 0.026005 | 0.0 | 2.68 Comm | 0.022733 | 0.022733 | 0.022733 | 0.0 | 2.34 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.05 Other | | 0.08642 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 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 : 576279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576279 -384.61601 -384.61601 15.427584 64.364718 10.353074 -28.435039 -384.61601 0 576300 -384.61605 -384.61605 4.5618984 2.3211643 -3.8051661 15.169697 -384.61605 0 576400 -384.61605 -384.61605 0.11007568 -0.13984551 -0.019763607 0.48983615 -384.61605 0 576500 -384.61605 -384.61605 0.090523023 0.078871598 0.096348417 0.096349055 -384.61605 0 576600 -384.61605 -384.61605 -0.004637854 0.0091183155 -0.045891827 0.022859949 -384.61605 0 576700 -384.61605 -384.61605 0.0069768685 -0.0025893864 0.030236327 -0.0067163355 -384.61605 0 576800 -384.61605 -384.61605 0.012298998 -0.0020510933 0.013713608 0.025234478 -384.61605 0 576900 -384.61605 -384.61605 0.0021770396 0.0024791413 0.0018893363 0.0021626413 -384.61605 0 577000 -384.61605 -384.61605 0.0025876578 -0.001201068 0.0055731689 0.0033908725 -384.61605 0 577100 -384.61605 -384.61605 2.1966676e-07 1.0021154e-07 3.9299318e-07 1.6579558e-07 -384.61605 0 577143 -384.61605 -384.61605 -3.2078118e-08 -4.0987617e-08 -1.5130149e-08 -4.0116588e-08 -384.61605 0 Loop time of 2.15954 on 1 procs for 864 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 = -384.61601288 -384.616048424 -384.616048424 Force two-norm initial, final = 0.0595079 4.91815e-11 Force max component initial, final = 0.0497336 3.16692e-11 Final line search alpha, max atom move = 1 3.16692e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9053 | 1.9053 | 1.9053 | 0.0 | 88.23 Neigh | 0.029638 | 0.029638 | 0.029638 | 0.0 | 1.37 Comm | 0.05852 | 0.05852 | 0.05852 | 0.0 | 2.71 Output | 0.015859 | 0.015859 | 0.015859 | 0.0 | 0.73 Modify | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.05 Other | | 0.1491 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 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 : 577143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577143 -384.63082 -384.63082 -32.250413 58.843094 8.1721949 -163.76653 -384.63082 0 577200 -384.63104 -384.63104 1.991679 -1.7556199 2.289309 5.4413478 -384.63104 0 577300 -384.63105 -384.63105 -0.23231182 -0.44888719 0.13506252 -0.38311078 -384.63105 0 577400 -384.63105 -384.63105 0.21896695 0.17149422 -0.057589565 0.5429962 -384.63105 0 577500 -384.63105 -384.63105 -0.034926466 -0.36911172 -0.17164513 0.43597745 -384.63105 0 577600 -384.63105 -384.63105 -0.026918131 -0.063649313 0.0071305094 -0.02423559 -384.63105 0 577700 -384.63105 -384.63105 -0.020467651 -0.071791544 -0.033834914 0.044223505 -384.63105 0 577800 -384.63105 -384.63105 -0.02380166 -0.0027241939 -0.039589774 -0.029091011 -384.63105 0 577900 -384.63105 -384.63105 -0.0019432646 -0.006286701 -0.011258963 0.01171587 -384.63105 0 578000 -384.63105 -384.63105 -0.0011064402 -0.00054679591 -0.00093565021 -0.0018368746 -384.63105 0 578100 -384.63105 -384.63105 -7.9012721e-05 -6.2196039e-05 -0.00011803893 -5.6803195e-05 -384.63105 0 578200 -384.63105 -384.63105 3.1241792e-06 3.1973607e-06 3.0828517e-06 3.0923253e-06 -384.63105 0 578257 -384.63105 -384.63105 1.7256311e-09 1.7204552e-07 -9.1552317e-08 -7.5316314e-08 -384.63105 0 Loop time of 2.77509 on 1 procs for 1114 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 = -384.630824027 -384.63104561 -384.63104561 Force two-norm initial, final = 0.144131 1.6594e-10 Force max component initial, final = 0.12654 1.32923e-10 Final line search alpha, max atom move = 1 1.32923e-10 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4281 | 2.4281 | 2.4281 | 0.0 | 87.50 Neigh | 0.032407 | 0.032407 | 0.032407 | 0.0 | 1.17 Comm | 0.079746 | 0.079746 | 0.079746 | 0.0 | 2.87 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.01 Modify | 0.0014424 | 0.0014424 | 0.0014424 | 0.0 | 0.05 Other | | 0.2331 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 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 : 578257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578257 -384.65317 -384.65317 -100.27307 21.18599 -2.1012126 -319.90398 -384.65317 0 578300 -384.65378 -384.65378 -36.54442 -27.918377 -63.233095 -18.481786 -384.65378 0 578400 -384.6538 -384.6538 0.14306366 -0.038009777 -0.24078153 0.70798228 -384.6538 0 578500 -384.6538 -384.6538 -0.33704832 0.25129241 -1.056144 -0.20629339 -384.6538 0 578600 -384.6538 -384.6538 -0.064704102 -0.18021383 -0.035155309 0.021256829 -384.6538 0 578700 -384.6538 -384.6538 -0.0060651581 -0.013919887 -0.01758956 0.013313973 -384.6538 0 578800 -384.6538 -384.6538 0.00080681972 0.00059603374 0.0010557177 0.00076870775 -384.6538 0 578900 -384.6538 -384.6538 -4.0025356e-05 2.3036595e-06 -5.1480246e-05 -7.0899482e-05 -384.6538 0 579000 -384.6538 -384.6538 -3.2265775e-07 2.8643759e-06 -3.4045046e-06 -4.2784456e-07 -384.6538 0 579071 -384.6538 -384.6538 -4.0822828e-09 -4.565569e-09 -2.4512365e-09 -5.2300429e-09 -384.6538 0 Loop time of 2.10347 on 1 procs for 814 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 = -384.653173851 -384.653803015 -384.653803015 Force two-norm initial, final = 0.261544 8.54177e-12 Force max component initial, final = 0.247171 4.04116e-12 Final line search alpha, max atom move = 1 4.04116e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.736 | 1.736 | 1.736 | 0.0 | 82.53 Neigh | 0.067035 | 0.067035 | 0.067035 | 0.0 | 3.19 Comm | 0.05584 | 0.05584 | 0.05584 | 0.0 | 2.65 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.05 Other | | 0.2433 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579071 -384.68316 -384.68316 -154.55215 6.2544355 -15.712973 -454.1979 -384.68316 0 579100 -384.6842 -384.6842 41.093734 44.674057 33.826064 44.78108 -384.6842 0 579200 -384.68431 -384.68431 2.9175152 5.8125263 6.850933 -3.9109139 -384.68431 0 579300 -384.68432 -384.68432 3.2245699 5.6124699 6.144479 -2.0832393 -384.68432 0 579400 -384.68432 -384.68432 1.7461745 2.6138677 2.742798 -0.11814232 -384.68432 0 579500 -384.68432 -384.68432 -0.16013878 -0.14417516 -0.19775891 -0.13848227 -384.68432 0 579600 -384.68432 -384.68432 -0.061782683 -0.057191377 -0.091260653 -0.036896018 -384.68432 0 579700 -384.68432 -384.68432 -0.022546618 -0.047540382 0.027743902 -0.047843373 -384.68432 0 579800 -384.68432 -384.68432 -0.0053763646 -0.006996396 -0.004148944 -0.0049837539 -384.68432 0 579900 -384.68432 -384.68432 -3.9867369e-05 -5.8076242e-05 -2.4102388e-05 -3.7423477e-05 -384.68432 0 580000 -384.68432 -384.68432 -4.9088841e-07 -6.8036863e-07 -3.6153251e-07 -4.3076408e-07 -384.68432 0 580100 -384.68432 -384.68432 4.5359882e-08 2.8801123e-08 5.1783886e-08 5.5494637e-08 -384.68432 0 580126 -384.68432 -384.68432 2.9113046e-09 4.5306768e-09 -3.1348645e-09 7.3381015e-09 -384.68432 0 Loop time of 2.79893 on 1 procs for 1055 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 = -384.683160225 -384.684318401 -384.684318401 Force two-norm initial, final = 0.368443 7.84887e-12 Force max component initial, final = 0.350885 5.66938e-12 Final line search alpha, max atom move = 1 5.66938e-12 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1487 | 2.1487 | 2.1487 | 0.0 | 76.77 Neigh | 0.23922 | 0.23922 | 0.23922 | 0.0 | 8.55 Comm | 0.086867 | 0.086867 | 0.086867 | 0.0 | 3.10 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0014098 | 0.0014098 | 0.0014098 | 0.0 | 0.05 Other | | 0.3225 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 138 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580126 -384.72068 -384.72068 -177.22193 40.481401 -20.987702 -551.15949 -384.72068 0 580200 -384.72237 -384.72237 20.795093 30.356953 9.9317399 22.096586 -384.72237 0 580300 -384.72242 -384.72242 -2.6589092 -5.1404532 -5.2030246 2.3667502 -384.72242 0 580400 -384.72242 -384.72242 -4.5498105 -7.2310579 -7.6056678 1.1872941 -384.72242 0 580500 -384.72242 -384.72242 0.44145493 -0.13636325 0.86908727 0.59164077 -384.72242 0 580600 -384.72242 -384.72242 0.44424082 0.5744528 0.5785072 0.17976245 -384.72242 0 580700 -384.72242 -384.72242 0.37294835 0.45283435 0.071184555 0.59482615 -384.72242 0 580800 -384.72242 -384.72242 0.072409027 0.11284374 0.081211398 0.023171945 -384.72242 0 580900 -384.72242 -384.72242 0.047234543 -0.0095478359 0.049670215 0.10158125 -384.72242 0 581000 -384.72242 -384.72242 0.038207995 0.051490882 0.015315846 0.047817256 -384.72242 0 581100 -384.72242 -384.72242 0.0068761703 0.0034153482 0.013956049 0.0032571135 -384.72242 0 581200 -384.72242 -384.72242 -0.0032079364 0.002339794 -0.0073301907 -0.0046334124 -384.72242 0 581300 -384.72242 -384.72242 -2.7624391e-05 -0.00043074804 5.3846597e-05 0.00029402827 -384.72242 0 581305 -384.72242 -384.72242 0.0020993985 0.0011408508 0.0024999359 0.0026574088 -384.72242 0 Loop time of 3.09513 on 1 procs for 1179 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 = -384.720678505 -384.72242408 -384.72242408 Force two-norm initial, final = 0.44773 2.95804e-06 Force max component initial, final = 0.425712 2.05277e-06 Final line search alpha, max atom move = 1 2.05277e-06 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5182 | 2.5182 | 2.5182 | 0.0 | 81.36 Neigh | 0.12191 | 0.12191 | 0.12191 | 0.0 | 3.94 Comm | 0.11818 | 0.11818 | 0.11818 | 0.0 | 3.82 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.01 Modify | 0.0015216 | 0.0015216 | 0.0015216 | 0.0 | 0.05 Other | | 0.335 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 108 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581305 -384.76491 -384.76491 -180.955 93.981739 -22.388532 -614.4582 -384.76491 0 581400 -384.76707 -384.76707 3.5415959 3.0874109 13.854809 -6.3174321 -384.76707 0 581500 -384.76708 -384.76708 2.1391582 3.9102731 3.813018 -1.3058163 -384.76708 0 581600 -384.76708 -384.76708 1.912401 3.7884295 3.7626265 -1.8138531 -384.76708 0 581700 -384.76708 -384.76708 -0.27258031 -0.20324574 -0.35718241 -0.25731278 -384.76708 0 581800 -384.76708 -384.76708 -0.25057989 -0.39762938 -0.36191968 0.0078093725 -384.76708 0 581900 -384.76708 -384.76708 -0.14355628 -0.24293124 -0.082168719 -0.10556888 -384.76708 0 582000 -384.76708 -384.76708 -0.20606513 -0.098184741 -0.16646962 -0.35354104 -384.76708 0 582100 -384.76708 -384.76708 -0.13165604 -0.060942049 -0.18587405 -0.14815202 -384.76708 0 582200 -384.76708 -384.76708 -0.013182472 -0.032265902 0.004722246 -0.012003761 -384.76708 0 582300 -384.76708 -384.76708 -0.0021641458 -0.0014443566 -0.0039006429 -0.0011474379 -384.76708 0 582400 -384.76708 -384.76708 0.00096069095 0.00068904765 0.00085484636 0.0013381788 -384.76708 0 582500 -384.76708 -384.76708 -4.8235476e-09 -4.2514912e-08 -4.2817133e-08 7.0861403e-08 -384.76708 0 582516 -384.76708 -384.76708 -2.0482973e-08 -2.9072912e-08 -1.7965414e-08 -1.4410593e-08 -384.76708 0 Loop time of 3.08324 on 1 procs for 1211 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 = -384.764910226 -384.76707747 -384.76707747 Force two-norm initial, final = 0.503512 5.44112e-11 Force max component initial, final = 0.474492 2.2442e-11 Final line search alpha, max atom move = 1 2.2442e-11 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.589 | 2.589 | 2.589 | 0.0 | 83.97 Neigh | 0.1346 | 0.1346 | 0.1346 | 0.0 | 4.37 Comm | 0.13118 | 0.13118 | 0.13118 | 0.0 | 4.25 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0015163 | 0.0015163 | 0.0015163 | 0.0 | 0.05 Other | | 0.2267 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582516 -384.81378 -384.81378 -174.14094 138.81958 -18.036083 -643.20632 -384.81378 0 582600 -384.81621 -384.81621 10.196002 6.4902449 14.727433 9.3703274 -384.81621 0 582700 -384.81623 -384.81623 4.28352 2.255772 5.9955831 4.599205 -384.81623 0 582800 -384.81623 -384.81623 0.40089444 -0.33053235 0.76044059 0.77277507 -384.81623 0 582900 -384.81623 -384.81623 0.021266803 0.017148508 0.021737631 0.024914269 -384.81623 0 583000 -384.81623 -384.81623 -0.016210743 0.0010245955 0.057425154 -0.10708198 -384.81623 0 583100 -384.81623 -384.81623 -0.062621486 -0.022597527 -0.092901943 -0.072364987 -384.81623 0 583200 -384.81623 -384.81623 -0.0058147749 -0.039562614 0.019348162 0.0027701277 -384.81623 0 583300 -384.81623 -384.81623 0.00021807509 0.0001641839 0.00060828943 -0.00011824805 -384.81623 0 583400 -384.81623 -384.81623 -0.00013980785 -3.0475673e-05 -0.00011745969 -0.00027148818 -384.81623 0 583428 -384.81623 -384.81623 -9.5472516e-05 -2.1929289e-05 -0.00029632784 3.1839582e-05 -384.81623 0 Loop time of 2.35376 on 1 procs for 912 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 = -384.81377954 -384.816228875 -384.816228875 Force two-norm initial, final = 0.533022 2.33725e-07 Force max component initial, final = 0.496582 2.28731e-07 Final line search alpha, max atom move = 1 2.28731e-07 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9965 | 1.9965 | 1.9965 | 0.0 | 84.82 Neigh | 0.040123 | 0.040123 | 0.040123 | 0.0 | 1.70 Comm | 0.11485 | 0.11485 | 0.11485 | 0.0 | 4.88 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0011725 | 0.0011725 | 0.0011725 | 0.0 | 0.05 Other | | 0.2009 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 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 : 583428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583428 -384.86449 -384.86449 -170.95008 153.92489 -15.983521 -650.79162 -384.86449 0 583500 -384.86699 -384.86699 26.048493 23.035106 24.508401 30.601972 -384.86699 0 583600 -384.86702 -384.86702 -0.36827101 -0.66022644 -0.39314761 -0.051438975 -384.86702 0 583700 -384.86702 -384.86702 -0.98894293 -0.25520152 -2.0109667 -0.70066056 -384.86702 0 583800 -384.86702 -384.86702 0.15339011 0.41037651 0.24564378 -0.19584994 -384.86702 0 583900 -384.86702 -384.86702 0.28276009 -0.44047952 0.78197325 0.50678654 -384.86702 0 584000 -384.86702 -384.86702 0.13191578 0.25556027 -0.055330226 0.1955173 -384.86702 0 584100 -384.86702 -384.86702 0.089293253 0.20721496 -0.10264447 0.16330927 -384.86702 0 584200 -384.86702 -384.86702 -0.031155941 -0.03279327 -0.027129109 -0.033545445 -384.86702 0 584300 -384.86702 -384.86702 0.0018299718 0.0010222389 0.004042981 0.00042469541 -384.86702 0 584400 -384.86702 -384.86702 6.1403123e-06 8.7087605e-06 2.6269607e-06 7.0852156e-06 -384.86702 0 584500 -384.86702 -384.86702 -4.0372041e-07 1.9339987e-06 -3.2623866e-06 1.1722674e-07 -384.86702 0 584574 -384.86702 -384.86702 -4.6977553e-09 -9.0060113e-10 -9.5101789e-09 -3.682486e-09 -384.86702 0 Loop time of 2.95924 on 1 procs for 1146 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 = -384.864486008 -384.867023359 -384.867023359 Force two-norm initial, final = 0.541631 9.07612e-12 Force max component initial, final = 0.502328 7.33931e-12 Final line search alpha, max atom move = 1 7.33931e-12 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5751 | 2.5751 | 2.5751 | 0.0 | 87.02 Neigh | 0.081631 | 0.081631 | 0.081631 | 0.0 | 2.76 Comm | 0.058592 | 0.058592 | 0.058592 | 0.0 | 1.98 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.01 Modify | 0.0015249 | 0.0015249 | 0.0015249 | 0.0 | 0.05 Other | | 0.242 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584574 -384.9137 -384.9137 -170.18773 139.92 -18.271337 -632.21185 -384.9137 0 584600 -384.9159 -384.9159 20.516299 119.06486 -36.266575 -21.249386 -384.9159 0 584700 -384.91613 -384.91613 1.5135747 4.2363844 -2.5251211 2.8294608 -384.91613 0 584800 -384.91613 -384.91613 1.1715049 1.0353305 1.0524091 1.426775 -384.91613 0 584900 -384.91613 -384.91613 0.21987467 0.090816407 0.096707626 0.47209998 -384.91613 0 585000 -384.91613 -384.91613 -0.68237343 -0.86775191 -0.48209229 -0.69727608 -384.91613 0 585100 -384.91613 -384.91613 0.017865458 -0.042945454 0.0061971075 0.090344721 -384.91613 0 585200 -384.91613 -384.91613 -0.0037375295 -0.0045339069 -0.011948412 0.0052697301 -384.91613 0 585300 -384.91613 -384.91613 -0.00078953794 0.0020989 -0.00054386574 -0.0039236481 -384.91613 0 585400 -384.91613 -384.91613 -4.9706463e-07 -8.693253e-07 -1.1684417e-06 5.4657315e-07 -384.91613 0 585477 -384.91613 -384.91613 2.017206e-09 8.5255132e-09 7.6112346e-09 -1.008513e-08 -384.91613 0 Loop time of 2.3462 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 = -384.913697334 -384.916129175 -384.916129175 Force two-norm initial, final = 0.524296 1.2793e-11 Force max component initial, final = 0.487888 7.78462e-12 Final line search alpha, max atom move = 1 7.78462e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9716 | 1.9716 | 1.9716 | 0.0 | 84.04 Neigh | 0.051671 | 0.051671 | 0.051671 | 0.0 | 2.20 Comm | 0.047106 | 0.047106 | 0.047106 | 0.0 | 2.01 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.05 Other | | 0.2745 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 Neighbor list builds = 63 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 : 585477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585477 -384.95787 -384.95787 -165.25556 99.588063 -24.478495 -570.87626 -384.95787 0 585500 -384.95966 -384.95966 -6.2175681 11.570953 -34.146599 3.9229413 -384.95966 0 585600 -384.95983 -384.95983 7.782335 10.534345 12.565093 0.24756711 -384.95983 0 585700 -384.95983 -384.95983 0.72222918 2.8761536 -1.0037648 0.29429882 -384.95983 0 585800 -384.95983 -384.95983 0.046854283 0.51120997 -0.045151 -0.32549612 -384.95983 0 585900 -384.95983 -384.95983 0.065875117 0.041358585 0.078391068 0.077875697 -384.95983 0 586000 -384.95983 -384.95983 0.063213238 0.076124848 0.11786989 -0.004355022 -384.95983 0 586100 -384.95983 -384.95983 0.0043792199 0.00057530418 0.023120446 -0.010558091 -384.95983 0 586200 -384.95983 -384.95983 0.012620975 0.0097426408 0.016511991 0.011608293 -384.95983 0 586300 -384.95983 -384.95983 5.2416895e-06 2.6333887e-05 3.3512923e-05 -4.4121741e-05 -384.95983 0 586400 -384.95983 -384.95983 4.1226977e-07 7.7792856e-07 -2.9935539e-06 3.4524347e-06 -384.95983 0 586469 -384.95983 -384.95983 -3.5098951e-09 -1.7445726e-08 -1.9346869e-08 2.626291e-08 -384.95983 0 Loop time of 2.26191 on 1 procs for 992 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.957870122 -384.959834048 -384.959834048 Force two-norm initial, final = 0.469075 5.32129e-11 Force max component initial, final = 0.440463 2.02676e-11 Final line search alpha, max atom move = 1 2.02676e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8968 | 1.8968 | 1.8968 | 0.0 | 83.86 Neigh | 0.091552 | 0.091552 | 0.091552 | 0.0 | 4.05 Comm | 0.053523 | 0.053523 | 0.053523 | 0.0 | 2.37 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.0012097 | 0.0012097 | 0.0012097 | 0.0 | 0.05 Other | | 0.2186 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 69 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 : 586469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586469 -384.99293 -384.99293 -142.03026 49.450414 -23.386291 -452.15491 -384.99293 0 586500 -384.99403 -384.99403 -5.2652138 -25.986903 17.906141 -7.7148799 -384.99403 0 586600 -384.99414 -384.99414 -5.037686 -5.5517317 -2.2414084 -7.3199179 -384.99414 0 586700 -384.99414 -384.99414 -2.5114083 -0.028451383 -2.9071213 -4.5986522 -384.99414 0 586800 -384.99414 -384.99414 -0.304585 -1.3208668 -0.28703906 0.69415084 -384.99414 0 586877 -384.99414 -384.99414 0.087537738 0.095647484 0.062292587 0.10467314 -384.99414 0 Loop time of 1.0898 on 1 procs for 408 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 = -384.992928883 -384.994141461 -384.994141461 Force two-norm initial, final = 0.368166 0.000152062 Force max component initial, final = 0.348796 8.0759e-05 Final line search alpha, max atom move = 1 8.0759e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91704 | 0.91704 | 0.91704 | 0.0 | 84.15 Neigh | 0.057889 | 0.057889 | 0.057889 | 0.0 | 5.31 Comm | 0.040683 | 0.040683 | 0.040683 | 0.0 | 3.73 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.05 Other | | 0.07358 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 586877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586877 -385.01481 -385.01481 -99.699755 -6.6217087 -14.233022 -278.24454 -385.01481 0 586900 -385.0152 -385.0152 48.198462 82.067861 15.658453 46.869071 -385.0152 0 587000 -385.01525 -385.01525 -2.2132605 -6.1923301 -6.499848 6.0523968 -385.01525 0 587100 -385.01525 -385.01525 -0.068753831 2.7938971 -2.1554077 -0.84475083 -385.01525 0 587200 -385.01525 -385.01525 0.1544885 0.30622233 -0.14262 0.29986316 -385.01525 0 587300 -385.01525 -385.01525 0.048687794 0.023293197 -0.01463123 0.13740141 -385.01525 0 587400 -385.01525 -385.01525 0.0071838395 0.0084248651 0.0013201239 0.011806529 -385.01525 0 587500 -385.01525 -385.01525 0.0019538644 -0.015545317 0.018333829 0.0030730812 -385.01525 0 587600 -385.01525 -385.01525 0.00046491309 0.00035887414 0.00044375315 0.00059211198 -385.01525 0 587700 -385.01525 -385.01525 -3.9011769e-07 -1.0716185e-07 5.6781175e-07 -1.631003e-06 -385.01525 0 587800 -385.01525 -385.01525 3.8368274e-10 -2.2731993e-09 -3.2793456e-09 6.7035931e-09 -385.01525 0 587866 -385.01525 -385.01525 -2.4108649e-09 4.0220749e-10 -1.8457116e-09 -5.7890906e-09 -385.01525 0 Loop time of 2.55629 on 1 procs for 989 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 = -385.014809798 -385.015252311 -385.015252311 Force two-norm initial, final = 0.225009 1.10373e-11 Force max component initial, final = 0.214607 4.46548e-12 Final line search alpha, max atom move = 1 4.46548e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1416 | 2.1416 | 2.1416 | 0.0 | 83.78 Neigh | 0.09134 | 0.09134 | 0.09134 | 0.0 | 3.57 Comm | 0.077634 | 0.077634 | 0.077634 | 0.0 | 3.04 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.0012565 | 0.0012565 | 0.0012565 | 0.0 | 0.05 Other | | 0.2442 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 67 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 : 587866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587866 -385.0207 -385.0207 -42.044256 -63.117887 2.6765943 -65.691477 -385.0207 0 587900 -385.02074 -385.02074 -1.8450692 -1.9817436 -1.7293598 -1.8241042 -385.02074 0 588000 -385.02075 -385.02075 0.73813791 0.56424417 0.54712361 1.103046 -385.02075 0 588100 -385.02075 -385.02075 0.042154826 -1.293898 0.36701645 1.053346 -385.02075 0 588200 -385.02075 -385.02075 0.0019338306 0.00085755632 0.0021095574 0.0028343781 -385.02075 0 588300 -385.02075 -385.02075 2.0531694e-05 -1.7353823e-06 4.2514925e-05 2.0815539e-05 -385.02075 0 588400 -385.02075 -385.02075 1.4449917e-08 3.4427848e-09 1.486935e-09 3.8420031e-08 -385.02075 0 588411 -385.02075 -385.02075 -7.2196416e-09 -7.186705e-09 -2.3480521e-09 -1.2124168e-08 -385.02075 0 Loop time of 0.849746 on 1 procs for 545 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.020703909 -385.020747903 -385.020747903 Force two-norm initial, final = 0.0731249 3.57596e-11 Force max component initial, final = 0.0506624 9.35027e-12 Final line search alpha, max atom move = 1 9.35027e-12 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74242 | 0.74242 | 0.74242 | 0.0 | 87.37 Neigh | 0.0076919 | 0.0076919 | 0.0076919 | 0.0 | 0.91 Comm | 0.019319 | 0.019319 | 0.019319 | 0.0 | 2.27 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.08 Other | | 0.07955 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 588411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588411 -385.01033 -385.01033 19.716297 -116.79358 21.209092 154.73338 -385.01033 0 588500 -385.01052 -385.01052 -1.7916818 -0.23388229 -2.1189469 -3.0222163 -385.01052 0 588600 -385.01052 -385.01052 -0.48604023 -0.79214995 -0.75716249 0.091191739 -385.01052 0 588700 -385.01052 -385.01052 -0.34574839 -0.92962428 0.080378225 -0.1879991 -385.01052 0 588800 -385.01052 -385.01052 0.0064755574 0.0073102414 0.012403307 -0.00028687645 -385.01052 0 588900 -385.01052 -385.01052 0.0008248042 0.00049285997 -0.00032594132 0.0023074939 -385.01052 0 589000 -385.01052 -385.01052 0.0020393175 0.0030037341 0.0010645138 0.0020497047 -385.01052 0 589100 -385.01052 -385.01052 3.8880456e-05 0.00017445921 -2.2553662e-05 -3.5264178e-05 -385.01052 0 589200 -385.01052 -385.01052 -5.82711e-09 -2.3148034e-07 5.7098736e-09 2.0828914e-07 -385.01052 0 589300 -385.01052 -385.01052 -2.3284551e-08 -1.1784566e-08 -3.8897898e-08 -1.9171188e-08 -385.01052 0 589307 -385.01052 -385.01052 9.3812953e-09 1.3181566e-09 1.3018378e-08 1.3807351e-08 -385.01052 0 Loop time of 2.31919 on 1 procs for 896 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 = -385.010334494 -385.010522469 -385.010522469 Force two-norm initial, final = 0.157262 1.51986e-11 Force max component initial, final = 0.119328 1.06469e-11 Final line search alpha, max atom move = 1 1.06469e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.996 | 1.996 | 1.996 | 0.0 | 86.07 Neigh | 0.011316 | 0.011316 | 0.011316 | 0.0 | 0.49 Comm | 0.048408 | 0.048408 | 0.048408 | 0.0 | 2.09 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.0011761 | 0.0011761 | 0.0011761 | 0.0 | 0.05 Other | | 0.262 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 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 : 589307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589307 -384.98611 -384.98611 71.15517 -161.69691 40.43753 334.72489 -384.98611 0 589400 -384.98681 -384.98681 0.78950303 -6.0929736 4.3150638 4.1464189 -384.98681 0 589500 -384.98681 -384.98681 0.3241908 -0.47027726 -1.5160828 2.9589325 -384.98681 0 589600 -384.98681 -384.98681 -0.2157875 -0.22087105 -0.16804395 -0.25844748 -384.98681 0 589700 -384.98681 -384.98681 -0.047602756 0.037169085 -0.11720804 -0.062769315 -384.98681 0 589800 -384.98681 -384.98681 -0.01191603 -0.013670468 -0.009647424 -0.012430198 -384.98681 0 589900 -384.98681 -384.98681 -1.8414264e-05 6.0012632e-05 -3.4895351e-05 -8.0360073e-05 -384.98681 0 590000 -384.98681 -384.98681 1.1887297e-08 1.0144595e-08 -1.1861135e-08 3.7378431e-08 -384.98681 0 590016 -384.98681 -384.98681 -2.8721861e-08 -4.4117623e-08 1.3245981e-08 -5.5293941e-08 -384.98681 0 Loop time of 1.80068 on 1 procs for 709 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 = -384.986110575 -384.986810137 -384.986810137 Force two-norm initial, final = 0.302263 9.55026e-11 Force max component initial, final = 0.258139 4.26351e-11 Final line search alpha, max atom move = 1 4.26351e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.563 | 1.563 | 1.563 | 0.0 | 86.80 Neigh | 0.031093 | 0.031093 | 0.031093 | 0.0 | 1.73 Comm | 0.058009 | 0.058009 | 0.058009 | 0.0 | 3.22 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.05 Other | | 0.1475 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 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 : 590016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590016 -384.95203 -384.95203 107.33281 -192.34337 57.90831 456.43348 -384.95203 0 590100 -384.95328 -384.95328 -6.7553975 -25.39807 -5.1406613 10.272539 -384.95328 0 590200 -384.95329 -384.95329 -1.3314582 -1.6165568 -1.9354784 -0.44233926 -384.95329 0 590300 -384.95329 -384.95329 -0.39496054 0.0074091013 -0.59612988 -0.59616085 -384.95329 0 590400 -384.95329 -384.95329 -0.18607895 -0.21427131 -0.16853057 -0.17543495 -384.95329 0 590500 -384.95329 -384.95329 0.0079873192 0.0094554785 0.011545707 0.0029607724 -384.95329 0 590505 -384.95329 -384.95329 -0.018288111 -0.015961555 -0.017023007 -0.021879771 -384.95329 0 Loop time of 1.34477 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 = -384.952025762 -384.953292869 -384.953292869 Force two-norm initial, final = 0.404157 2.58553e-05 Force max component initial, final = 0.352022 1.68714e-05 Final line search alpha, max atom move = 1 1.68714e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1152 | 1.1152 | 1.1152 | 0.0 | 82.93 Neigh | 0.063513 | 0.063513 | 0.063513 | 0.0 | 4.72 Comm | 0.032567 | 0.032567 | 0.032567 | 0.0 | 2.42 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.05 Other | | 0.1327 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590505 -384.91242 -384.91242 122.75657 -208.39647 69.05476 507.61144 -384.91242 0 590600 -384.91401 -384.91401 3.7709067 3.1061154 2.9737426 5.2328622 -384.91401 0 590700 -384.91401 -384.91401 0.3112772 -0.010230591 0.2242853 0.7197769 -384.91401 0 590800 -384.91401 -384.91401 0.72748876 0.28824966 0.28361696 1.6105997 -384.91401 0 590900 -384.91401 -384.91401 -0.42438637 -0.00094546815 -0.77008616 -0.50212747 -384.91401 0 591000 -384.91401 -384.91401 -0.090100182 -0.071734149 -0.095509413 -0.10305698 -384.91401 0 591100 -384.91401 -384.91401 -0.0014006754 -0.0017908836 -0.0019772406 -0.00043390194 -384.91401 0 591200 -384.91401 -384.91401 -0.00044628914 -0.0010662474 -0.00057578626 0.00030316623 -384.91401 0 591300 -384.91401 -384.91401 -9.2197105e-06 -1.4189635e-05 -1.1713363e-05 -1.7561343e-06 -384.91401 0 591400 -384.91401 -384.91401 1.3605216e-07 3.6865314e-07 -7.3914729e-08 1.1341806e-07 -384.91401 0 591429 -384.91401 -384.91401 -9.5303581e-09 -8.88784e-09 3.6291359e-08 -5.5994594e-08 -384.91401 0 Loop time of 2.31694 on 1 procs for 924 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 = -384.912421872 -384.914007399 -384.914007399 Force two-norm initial, final = 0.449361 5.20723e-11 Force max component initial, final = 0.391536 4.3182e-11 Final line search alpha, max atom move = 1 4.3182e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9911 | 1.9911 | 1.9911 | 0.0 | 85.94 Neigh | 0.046966 | 0.046966 | 0.046966 | 0.0 | 2.03 Comm | 0.033892 | 0.033892 | 0.033892 | 0.0 | 1.46 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.001127 | 0.001127 | 0.001127 | 0.0 | 0.05 Other | | 0.2436 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 591429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591429 -384.87105 -384.87105 136.14257 -194.24706 77.27216 525.4026 -384.87105 0 591500 -384.87269 -384.87269 -10.0701 -14.357005 2.3295459 -18.182842 -384.87269 0 591600 -384.8727 -384.8727 -1.427252 -0.40281845 -2.8773673 -1.0015702 -384.8727 0 591700 -384.8727 -384.8727 0.33540432 1.3188554 -0.7219863 0.4093439 -384.8727 0 591800 -384.8727 -384.8727 0.016557067 0.056053288 -0.025292486 0.018910401 -384.8727 0 591867 -384.8727 -384.8727 -0.0052453412 0.00084179313 -0.019167607 0.0025897907 -384.8727 0 Loop time of 1.18359 on 1 procs for 438 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 = -384.871047863 -384.872704166 -384.872704166 Force two-norm initial, final = 0.460057 1.6011e-05 Force max component initial, final = 0.40531 1.47874e-05 Final line search alpha, max atom move = 1 1.47874e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97881 | 0.97881 | 0.97881 | 0.0 | 82.70 Neigh | 0.074423 | 0.074423 | 0.074423 | 0.0 | 6.29 Comm | 0.046533 | 0.046533 | 0.046533 | 0.0 | 3.93 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.05 Other | | 0.08318 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 591867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591867 -384.83113 -384.83113 149.02505 -148.75056 75.89851 519.92721 -384.83113 0 591900 -384.83262 -384.83262 -1.9563741 2.648158 -2.3634246 -6.1538557 -384.83262 0 592000 -384.83269 -384.83269 1.3400669 -2.4978693 2.5358743 3.9821957 -384.83269 0 592100 -384.83269 -384.83269 -0.8044499 -1.3050766 -0.67612637 -0.43214674 -384.83269 0 592200 -384.83269 -384.83269 -0.19443771 0.026126432 -0.55257561 -0.056863942 -384.83269 0 592300 -384.83269 -384.83269 0.15834544 0.030947149 0.072959044 0.37113012 -384.83269 0 592400 -384.83269 -384.83269 0.034992338 0.0058348287 0.091914029 0.0072281565 -384.83269 0 592500 -384.83269 -384.83269 0.0035722708 0.0035262182 0.00053771217 0.0066528821 -384.83269 0 592600 -384.83269 -384.83269 2.7555435e-05 -0.00034029451 -0.00064769034 0.0010706512 -384.83269 0 592700 -384.83269 -384.83269 -2.5220289e-05 1.984102e-05 -5.3672157e-05 -4.182973e-05 -384.83269 0 592800 -384.83269 -384.83269 1.0945473e-08 1.7799177e-07 5.0425612e-08 -1.9558096e-07 -384.83269 0 592846 -384.83269 -384.83269 1.7679371e-08 1.9827477e-09 1.6498809e-08 3.4556556e-08 -384.83269 0 Loop time of 2.47237 on 1 procs for 979 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 = -384.831132054 -384.832687475 -384.832687475 Force two-norm initial, final = 0.444396 3.40607e-11 Force max component initial, final = 0.40114 2.66579e-11 Final line search alpha, max atom move = 1 2.66579e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0336 | 2.0336 | 2.0336 | 0.0 | 82.25 Neigh | 0.11282 | 0.11282 | 0.11282 | 0.0 | 4.56 Comm | 0.096247 | 0.096247 | 0.096247 | 0.0 | 3.89 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.01687 | 0.01687 | 0.01687 | 0.0 | 0.68 Other | | 0.2126 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 592846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592846 -384.79527 -384.79527 165.08469 -79.149996 72.986796 501.41728 -384.79527 0 592900 -384.79656 -384.79656 -4.5824761 -3.0528178 -2.7185102 -7.9761005 -384.79656 0 593000 -384.79659 -384.79659 -0.10718646 0.52628317 0.36617129 -1.2140138 -384.79659 0 593100 -384.79659 -384.79659 -1.3961509 -0.32334011 -2.4374847 -1.4276278 -384.79659 0 593200 -384.79659 -384.79659 -0.047497617 -0.03474899 -0.12571736 0.017973499 -384.79659 0 593300 -384.79659 -384.79659 -0.0038711024 -0.012322241 0.0061854878 -0.0054765537 -384.79659 0 593352 -384.79659 -384.79659 -0.0046696881 -0.0027195126 -0.010958803 -0.00033074863 -384.79659 0 Loop time of 1.24905 on 1 procs for 506 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 = -384.795274245 -384.796592414 -384.796592414 Force two-norm initial, final = 0.416468 8.91937e-06 Force max component initial, final = 0.386922 8.45772e-06 Final line search alpha, max atom move = 1 8.45772e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.071 | 1.071 | 1.071 | 0.0 | 85.74 Neigh | 0.040451 | 0.040451 | 0.040451 | 0.0 | 3.24 Comm | 0.05138 | 0.05138 | 0.05138 | 0.0 | 4.11 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.05 Other | | 0.0855 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 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 : 593352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593352 -384.76542 -384.76542 165.60524 -17.20877 65.393402 448.63109 -384.76542 0 593400 -384.76641 -384.76641 4.8806602 9.3353228 2.3515677 2.95509 -384.76641 0 593500 -384.76644 -384.76644 0.33993027 0.30636546 0.41594063 0.29748473 -384.76644 0 593600 -384.76644 -384.76644 0.11248746 0.18384358 0.042135975 0.11148282 -384.76644 0 593700 -384.76644 -384.76644 0.16114866 0.22255213 -0.044285159 0.30517902 -384.76644 0 593800 -384.76644 -384.76644 0.12164552 0.11143389 0.08716406 0.16633862 -384.76644 0 593900 -384.76644 -384.76644 0.001705248 0.0070785485 0.0013976302 -0.0033604347 -384.76644 0 594000 -384.76644 -384.76644 0.0007689917 0.00047648816 0.0015269471 0.00030353985 -384.76644 0 594100 -384.76644 -384.76644 2.9376717e-05 5.4079647e-05 -2.3412515e-05 5.7463018e-05 -384.76644 0 594200 -384.76644 -384.76644 1.47097e-07 1.1735389e-07 1.613938e-07 1.6254332e-07 -384.76644 0 594249 -384.76644 -384.76644 6.4778886e-10 1.1253892e-08 6.0604818e-09 -1.5371008e-08 -384.76644 0 Loop time of 2.22983 on 1 procs for 897 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 = -384.765424556 -384.766436895 -384.766436895 Force two-norm initial, final = 0.366842 1.57212e-11 Force max component initial, final = 0.346246 1.18625e-11 Final line search alpha, max atom move = 1 1.18625e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8778 | 1.8778 | 1.8778 | 0.0 | 84.21 Neigh | 0.054677 | 0.054677 | 0.054677 | 0.0 | 2.45 Comm | 0.068034 | 0.068034 | 0.068034 | 0.0 | 3.05 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.001112 | 0.001112 | 0.001112 | 0.0 | 0.05 Other | | 0.2279 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 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 : 594249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594249 -384.74299 -384.74299 143.72562 10.095461 52.809571 368.27182 -384.74299 0 594300 -384.7436 -384.7436 3.523562 -6.2854056 -3.0312817 19.887373 -384.7436 0 594400 -384.74362 -384.74362 -0.17146037 -0.42590164 0.037055307 -0.12553479 -384.74362 0 594500 -384.74362 -384.74362 0.23158267 0.5976253 -0.21408447 0.31120718 -384.74362 0 594600 -384.74362 -384.74362 -0.038704164 -0.074209326 -0.0053498461 -0.036553319 -384.74362 0 594700 -384.74362 -384.74362 0.00015806676 6.3752343e-05 0.00015453712 0.00025591083 -384.74362 0 594800 -384.74362 -384.74362 8.3883594e-07 -3.4123999e-08 1.3122827e-06 1.2383492e-06 -384.74362 0 594900 -384.74362 -384.74362 4.5860483e-09 5.5345899e-09 1.9216431e-08 -1.0992876e-08 -384.74362 0 594919 -384.74362 -384.74362 1.2029317e-09 -1.2403721e-09 -1.997178e-09 6.8463453e-09 -384.74362 0 Loop time of 1.74233 on 1 procs for 670 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 = -384.742991556 -384.74362075 -384.74362075 Force two-norm initial, final = 0.29927 8.6056e-12 Force max component initial, final = 0.284278 5.28469e-12 Final line search alpha, max atom move = 1 5.28469e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4512 | 1.4512 | 1.4512 | 0.0 | 83.29 Neigh | 0.041815 | 0.041815 | 0.041815 | 0.0 | 2.40 Comm | 0.06934 | 0.06934 | 0.06934 | 0.0 | 3.98 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.05 Other | | 0.179 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 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 : 594919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594919 -384.72856 -384.72856 103.69563 11.55727 36.939695 262.58993 -384.72856 0 595000 -384.72883 -384.72883 -23.430006 -32.673859 -29.954267 -7.6618937 -384.72883 0 595100 -384.72884 -384.72884 -2.8461628 -4.0910435 -3.7238233 -0.7236215 -384.72884 0 595200 -384.72884 -384.72884 0.026136807 -0.39728059 -0.30062329 0.7763143 -384.72884 0 595300 -384.72884 -384.72884 -0.05524628 -0.096268349 0.24544817 -0.31491866 -384.72884 0 595392 -384.72884 -384.72884 0.1209693 0.082027056 0.001285613 0.27959524 -384.72884 0 Loop time of 1.21263 on 1 procs for 473 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 = -384.728558414 -384.728838015 -384.728838015 Force two-norm initial, final = 0.211866 0.000249475 Force max component initial, final = 0.202732 0.000215853 Final line search alpha, max atom move = 1 0.000215853 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97574 | 0.97574 | 0.97574 | 0.0 | 80.46 Neigh | 0.098132 | 0.098132 | 0.098132 | 0.0 | 8.09 Comm | 0.018943 | 0.018943 | 0.018943 | 0.0 | 1.56 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.05 Other | | 0.1191 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595392 -384.72219 -384.72219 61.426751 15.267842 19.369964 149.64245 -384.72219 0 595400 -384.72223 -384.72223 10.466382 72.440195 -32.856081 -8.1849697 -384.72223 0 595500 -384.72225 -384.72225 -3.0734524 -5.3849774 -4.5799229 0.74454308 -384.72225 0 595600 -384.72226 -384.72226 -2.5836115 -3.7773236 -3.3194042 -0.65410674 -384.72226 0 595700 -384.72226 -384.72226 0.092452288 -0.19571326 -0.13924331 0.61231343 -384.72226 0 595800 -384.72226 -384.72226 0.22858811 0.15533369 0.60405502 -0.073624398 -384.72226 0 595900 -384.72226 -384.72226 0.074329167 0.050782995 0.050280468 0.12192404 -384.72226 0 596000 -384.72226 -384.72226 0.096471171 0.15400045 0.12981972 0.0055933356 -384.72226 0 596100 -384.72226 -384.72226 0.060204655 0.18197274 0.0018724048 -0.0032311838 -384.72226 0 596112 -384.72226 -384.72226 0.0062492594 -0.0092470436 0.0063522776 0.021642544 -384.72226 0 Loop time of 1.80066 on 1 procs for 720 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 = -384.722185514 -384.722256603 -384.722256603 Force two-norm initial, final = 0.119478 3.95045e-05 Force max component initial, final = 0.115543 1.67104e-05 Final line search alpha, max atom move = 1 1.67104e-05 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5792 | 1.5792 | 1.5792 | 0.0 | 87.70 Neigh | 0.024951 | 0.024951 | 0.024951 | 0.0 | 1.39 Comm | 0.050786 | 0.050786 | 0.050786 | 0.0 | 2.82 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.013215 | 0.013215 | 0.013215 | 0.0 | 0.73 Other | | 0.1323 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 596112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596112 -384.72383 -384.72383 20.760746 27.533937 2.375109 32.373192 -384.72383 0 596200 -384.72384 -384.72384 -1.0341207 -0.60086308 -1.4438514 -1.0576475 -384.72384 0 596300 -384.72384 -384.72384 -0.40166039 -0.46645218 -0.34404914 -0.39447985 -384.72384 0 596400 -384.72384 -384.72384 -0.24973803 -0.24860359 0.022486632 -0.52309713 -384.72384 0 596500 -384.72384 -384.72384 -0.064950937 0.020355414 0.027754945 -0.24296317 -384.72384 0 596600 -384.72384 -384.72384 -0.0093482223 -0.015536066 -0.0022854313 -0.01022317 -384.72384 0 596688 -384.72384 -384.72384 -0.024611079 -0.0064935559 -0.048054241 -0.019285439 -384.72384 0 Loop time of 1.40144 on 1 procs for 576 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 = -384.723829315 -384.723842567 -384.723842567 Force two-norm initial, final = 0.0356119 4.27855e-05 Force max component initial, final = 0.0249977 3.71075e-05 Final line search alpha, max atom move = 1 3.71075e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2606 | 1.2606 | 1.2606 | 0.0 | 89.95 Neigh | 0.0062883 | 0.0062883 | 0.0062883 | 0.0 | 0.45 Comm | 0.036516 | 0.036516 | 0.036516 | 0.0 | 2.61 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.05 Other | | 0.09715 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 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 : 596688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596688 -384.73345 -384.73345 -29.382697 22.574707 -14.422795 -96.300004 -384.73345 0 596700 -384.73356 -384.73356 -0.050394008 1.5394382 1.1492325 -2.8398528 -384.73356 0 596800 -384.73356 -384.73356 -0.57237828 -0.71408847 -0.10570165 -0.89734471 -384.73356 0 596900 -384.73356 -384.73356 -0.088587851 0.09758853 -0.33363365 -0.02971843 -384.73356 0 597000 -384.73356 -384.73356 -0.13117189 -0.1768815 -0.188238 -0.028396177 -384.73356 0 597100 -384.73356 -384.73356 -0.31520295 -0.20470348 -0.24127253 -0.49963285 -384.73356 0 597200 -384.73356 -384.73356 -0.099366446 -0.061512907 -0.14859174 -0.087994695 -384.73356 0 597251 -384.73356 -384.73356 0.021865421 0.065007416 -0.016467737 0.017056586 -384.73356 0 Loop time of 1.38552 on 1 procs for 563 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 = -384.733447494 -384.733564618 -384.733564618 Force two-norm initial, final = 0.0872958 5.93853e-05 Force max component initial, final = 0.0743617 5.01953e-05 Final line search alpha, max atom move = 1 5.01953e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.148 | 1.148 | 1.148 | 0.0 | 82.86 Neigh | 0.019726 | 0.019726 | 0.019726 | 0.0 | 1.42 Comm | 0.04799 | 0.04799 | 0.04799 | 0.0 | 3.46 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.05 Other | | 0.169 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 597251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597251 -384.7509 -384.7509 -81.648014 4.048716 -29.447257 -219.5455 -384.7509 0 597300 -384.75127 -384.75127 -0.90203296 0.09231778 -0.70701862 -2.091398 -384.75127 0 597400 -384.75127 -384.75127 -10.941105 -11.49602 -12.429312 -8.897983 -384.75127 0 597500 -384.75127 -384.75127 -1.3505539 -2.5708239 -1.2052662 -0.27557158 -384.75127 0 597600 -384.75127 -384.75127 -0.22627601 -0.028531607 -0.47808967 -0.17220675 -384.75127 0 597700 -384.75127 -384.75127 -0.0084968514 0.017298612 -0.079196899 0.036407733 -384.75127 0 597800 -384.75127 -384.75127 9.4287753e-05 0.00027461397 -9.4246735e-05 0.00010249602 -384.75127 0 597900 -384.75127 -384.75127 9.225803e-06 3.5308187e-05 2.6380135e-05 -3.4010913e-05 -384.75127 0 598000 -384.75127 -384.75127 3.8453422e-08 4.0611106e-08 3.1280703e-08 4.3468458e-08 -384.75127 0 598067 -384.75127 -384.75127 -1.4627142e-08 -3.25489e-09 -1.0157293e-08 -3.0469241e-08 -384.75127 0 Loop time of 2.05091 on 1 procs for 816 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 = -384.750895984 -384.751274339 -384.751274339 Force two-norm initial, final = 0.184261 3.52229e-11 Force max component initial, final = 0.169525 2.35279e-11 Final line search alpha, max atom move = 1 2.35279e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7422 | 1.7422 | 1.7422 | 0.0 | 84.95 Neigh | 0.047277 | 0.047277 | 0.047277 | 0.0 | 2.31 Comm | 0.070041 | 0.070041 | 0.070041 | 0.0 | 3.42 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.05 Other | | 0.1901 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 598067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598067 -384.77574 -384.77574 -120.94627 9.4525558 -39.927483 -332.36389 -384.77574 0 598100 -384.77645 -384.77645 -1.6144448 1.1012237 0.2455853 -6.1901436 -384.77645 0 598200 -384.7765 -384.7765 -3.326711 -6.5791404 -1.7182286 -1.6827642 -384.7765 0 598300 -384.7765 -384.7765 -0.58705399 -0.52314869 -1.5147089 0.27669559 -384.7765 0 598400 -384.7765 -384.7765 -0.21268061 -0.29034425 -0.26062239 -0.087075189 -384.7765 0 598500 -384.7765 -384.7765 0.12761963 0.10524114 -0.01182423 0.28944199 -384.7765 0 598600 -384.7765 -384.7765 0.058205783 -2.0547143e-05 0.11090769 0.063730209 -384.7765 0 598700 -384.7765 -384.7765 0.074968249 0.15015937 0.10120413 -0.026458749 -384.7765 0 598800 -384.7765 -384.7765 0.099151923 0.067790269 0.067511675 0.16215383 -384.7765 0 598900 -384.7765 -384.7765 0.0072032077 -0.011481703 -0.0054604908 0.038551817 -384.7765 0 599000 -384.7765 -384.7765 0.0015444516 -0.0044646606 0.010649125 -0.0015511097 -384.7765 0 599100 -384.7765 -384.7765 6.8861739e-05 0.00025474849 -0.00011876886 7.0605584e-05 -384.7765 0 599200 -384.7765 -384.7765 6.7430722e-07 5.6859103e-06 4.6058383e-06 -8.2688269e-06 -384.7765 0 599300 -384.7765 -384.7765 -3.5003706e-08 -5.8163021e-08 -3.1139047e-08 -1.570905e-08 -384.7765 0 599348 -384.7765 -384.7765 -1.1821335e-09 -4.2761336e-09 -7.9367969e-12 7.3766988e-10 -384.7765 0 Loop time of 3.2794 on 1 procs for 1281 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 = -384.775740227 -384.776496383 -384.776496383 Force two-norm initial, final = 0.275138 3.9073e-12 Force max component initial, final = 0.256616 3.301e-12 Final line search alpha, max atom move = 1 3.301e-12 Iterations, force evaluations = 1281 2562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8127 | 2.8127 | 2.8127 | 0.0 | 85.77 Neigh | 0.062459 | 0.062459 | 0.062459 | 0.0 | 1.90 Comm | 0.06062 | 0.06062 | 0.06062 | 0.0 | 1.85 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.0016639 | 0.0016639 | 0.0016639 | 0.0 | 0.05 Other | | 0.3417 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599348 -384.80718 -384.80718 -135.06292 51.574388 -45.798934 -410.96422 -384.80718 0 599400 -384.80828 -384.80828 13.730922 11.098783 10.315274 19.778709 -384.80828 0 599500 -384.80831 -384.80831 0.16595744 1.5028027 -1.2401887 0.2352583 -384.80831 0 599600 -384.80831 -384.80831 0.026507907 0.061985605 -0.53119771 0.54873583 -384.80831 0 599700 -384.80831 -384.80831 0.028328519 -0.10166203 0.25590141 -0.069253825 -384.80831 0 599800 -384.80831 -384.80831 0.0086770077 0.018500065 -0.003418198 0.010949156 -384.80831 0 599900 -384.80831 -384.80831 0.006205091 -2.4458568e-05 0.014450654 0.0041890772 -384.80831 0 599984 -384.80831 -384.80831 0.00063170453 0.0021761523 -0.00055213228 0.00027109359 -384.80831 0 Loop time of 1.64822 on 1 procs for 636 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 = -384.807176117 -384.808311646 -384.808311646 Force two-norm initial, final = 0.340775 2.34792e-06 Force max component initial, final = 0.317256 1.67952e-06 Final line search alpha, max atom move = 1 1.67952e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4548 | 1.4548 | 1.4548 | 0.0 | 88.26 Neigh | 0.03028 | 0.03028 | 0.03028 | 0.0 | 1.84 Comm | 0.061381 | 0.061381 | 0.061381 | 0.0 | 3.72 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.05 Other | | 0.1008 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 599984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599984 -384.84384 -384.84384 -137.14417 106.53557 -52.382502 -465.58556 -384.84384 0 600000 -384.84506 -384.84506 107.03138 67.134264 188.71992 65.239971 -384.84506 0 600100 -384.84525 -384.84525 1.5893349 -0.30067167 5.1594134 -0.090736897 -384.84525 0 600200 -384.84525 -384.84525 0.3945957 0.51693511 0.92103355 -0.25418157 -384.84525 0 600300 -384.84525 -384.84525 0.41645348 0.57221401 0.007718357 0.66942807 -384.84525 0 600400 -384.84525 -384.84525 -0.11215825 -0.42306648 0.055592331 0.030999392 -384.84525 0 600500 -384.84525 -384.84525 -0.026649657 -0.018732159 -0.071312193 0.010095381 -384.84525 0 600600 -384.84525 -384.84525 -0.028730899 -0.0065282933 -0.031023266 -0.048641138 -384.84525 0 600700 -384.84525 -384.84525 0.00051176065 0.0032573252 0.0016604932 -0.0033825365 -384.84525 0 600725 -384.84525 -384.84525 -0.00015641348 -0.0010422787 0.00035398417 0.00021905409 -384.84525 0 Loop time of 1.45123 on 1 procs for 741 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.843840901 -384.845250915 -384.845250915 Force two-norm initial, final = 0.391478 1.5586e-06 Force max component initial, final = 0.35936 8.04228e-07 Final line search alpha, max atom move = 1 8.04228e-07 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2125 | 1.2125 | 1.2125 | 0.0 | 83.55 Neigh | 0.073473 | 0.073473 | 0.073473 | 0.0 | 5.06 Comm | 0.060662 | 0.060662 | 0.060662 | 0.0 | 4.18 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.07 Other | | 0.1034 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 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 : 600725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600725 -384.88359 -384.88359 -134.0637 151.34745 -57.720857 -495.81771 -384.88359 0 600800 -384.88518 -384.88518 9.8863438 -4.6436167 10.402657 23.899991 -384.88518 0 600900 -384.88522 -384.88522 0.1443563 0.26852225 0.17411624 -0.0095696046 -384.88522 0 601000 -384.88522 -384.88522 0.53051362 0.89625589 0.86169582 -0.16641086 -384.88522 0 601100 -384.88522 -384.88522 0.28047131 0.50064166 0.38163385 -0.040861597 -384.88522 0 601200 -384.88522 -384.88522 0.055641854 0.0047457457 0.045454268 0.11672555 -384.88522 0 601280 -384.88522 -384.88522 0.0068702759 0.0021691168 0.015207025 0.0032346861 -384.88522 0 Loop time of 1.4209 on 1 procs for 555 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 = -384.883592007 -384.885224638 -384.885224638 Force two-norm initial, final = 0.423507 1.40225e-05 Force max component initial, final = 0.382633 1.17339e-05 Final line search alpha, max atom move = 1 1.17339e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2189 | 1.2189 | 1.2189 | 0.0 | 85.78 Neigh | 0.076045 | 0.076045 | 0.076045 | 0.0 | 5.35 Comm | 0.022951 | 0.022951 | 0.022951 | 0.0 | 1.62 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.05 Other | | 0.1022 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601280 -384.92368 -384.92368 -127.60718 175.48583 -59.845206 -498.46217 -384.92368 0 601300 -384.9251 -384.9251 25.940589 88.05237 -22.478273 12.24767 -384.9251 0 601400 -384.92528 -384.92528 7.4973728 -9.4718198 21.70574 10.258198 -384.92528 0 601500 -384.92528 -384.92528 0.2563217 0.099182766 0.47330354 0.1964788 -384.92528 0 601600 -384.92528 -384.92528 0.61613266 0.94739502 0.23427507 0.66672788 -384.92528 0 601700 -384.92528 -384.92528 -0.43857723 -0.36844031 -0.2539479 -0.69334347 -384.92528 0 601800 -384.92528 -384.92528 0.021258514 -0.054890462 -0.041696656 0.16036266 -384.92528 0 601900 -384.92528 -384.92528 0.020543978 -0.012592357 0.037521062 0.036703229 -384.92528 0 601923 -384.92528 -384.92528 -0.011044677 -0.0084362129 -0.0019378606 -0.022759957 -384.92528 0 Loop time of 1.64323 on 1 procs for 643 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 = -384.923678055 -384.92528088 -384.92528088 Force two-norm initial, final = 0.430397 1.99836e-05 Force max component initial, final = 0.384606 1.75649e-05 Final line search alpha, max atom move = 1 1.75649e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3643 | 1.3643 | 1.3643 | 0.0 | 83.03 Neigh | 0.1267 | 0.1267 | 0.1267 | 0.0 | 7.71 Comm | 0.024987 | 0.024987 | 0.024987 | 0.0 | 1.52 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.05 Other | | 0.1262 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 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 : 601923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601923 -384.96023 -384.96023 -110.57889 180.59968 -57.720506 -454.61585 -384.96023 0 602000 -384.96153 -384.96153 -5.5229848 -2.0452021 -1.7034385 -12.820314 -384.96153 0 602100 -384.96155 -384.96155 -0.68230683 -1.5103805 -0.54645189 0.0099118679 -384.96155 0 602200 -384.96155 -384.96155 -0.030102076 -0.15052821 -0.03096416 0.091186139 -384.96155 0 602300 -384.96155 -384.96155 -0.030104267 -0.026540781 -0.032369411 -0.031402608 -384.96155 0 602400 -384.96155 -384.96155 0.0010592994 0.0050257378 0.00078082135 -0.0026286609 -384.96155 0 602500 -384.96155 -384.96155 0.0010479581 0.0010387956 0.0010466725 0.0010584061 -384.96155 0 602600 -384.96155 -384.96155 -2.2867315e-05 -0.00014927189 4.5798763e-05 3.4871187e-05 -384.96155 0 602700 -384.96155 -384.96155 -5.5081337e-08 -2.6688466e-07 -7.3178023e-08 1.7481867e-07 -384.96155 0 602777 -384.96155 -384.96155 -6.1103982e-09 -1.7122591e-08 -1.0385822e-08 9.1772187e-09 -384.96155 0 Loop time of 2.17313 on 1 procs for 854 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 = -384.960227984 -384.961546993 -384.961546993 Force two-norm initial, final = 0.397288 1.74831e-11 Force max component initial, final = 0.350722 1.32042e-11 Final line search alpha, max atom move = 1 1.32042e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7484 | 1.7484 | 1.7484 | 0.0 | 80.45 Neigh | 0.06562 | 0.06562 | 0.06562 | 0.0 | 3.02 Comm | 0.092452 | 0.092452 | 0.092452 | 0.0 | 4.25 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.05 Other | | 0.2654 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 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 : 602777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602777 -384.98883 -384.98883 -78.693627 168.69811 -51.156305 -353.62269 -384.98883 0 602800 -384.98956 -384.98956 -5.1576886 8.0751415 -17.083927 -6.4642807 -384.98956 0 602900 -384.98963 -384.98963 3.7024213 2.9178813 6.5269163 1.6624663 -384.98963 0 603000 -384.98963 -384.98963 0.10785309 0.091910264 0.49176494 -0.26011593 -384.98963 0 603100 -384.98963 -384.98963 0.88126413 0.67051343 0.15660403 1.8166749 -384.98963 0 603200 -384.98963 -384.98963 -0.015944795 -0.014197295 -0.013788643 -0.019848447 -384.98963 0 603300 -384.98963 -384.98963 -0.0039658354 0.0084602992 -0.0073057762 -0.013052029 -384.98963 0 603400 -384.98963 -384.98963 -0.0058809323 -0.013920803 -0.0014914673 -0.0022305262 -384.98963 0 603402 -384.98963 -384.98963 -0.01706987 -0.013119716 -0.020744908 -0.017344987 -384.98963 0 Loop time of 1.58051 on 1 procs for 625 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 = -384.988828961 -384.989633834 -384.989633834 Force two-norm initial, final = 0.317333 2.37373e-05 Force max component initial, final = 0.272769 1.60013e-05 Final line search alpha, max atom move = 1 1.60013e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3303 | 1.3303 | 1.3303 | 0.0 | 84.17 Neigh | 0.035325 | 0.035325 | 0.035325 | 0.0 | 2.24 Comm | 0.039546 | 0.039546 | 0.039546 | 0.0 | 2.50 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.05 Other | | 0.1744 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 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 : 603402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603402 -385.00513 -385.00513 -39.342722 131.45256 -45.177649 -204.30308 -385.00513 0 603500 -385.00539 -385.00539 5.4997356 0.77838912 13.622585 2.0982326 -385.00539 0 603600 -385.00539 -385.00539 -0.69321628 0.066061991 -0.83803167 -1.3076792 -385.00539 0 603700 -385.00539 -385.00539 0.17680288 -1.0258081 -0.06800184 1.6242186 -385.00539 0 603800 -385.00539 -385.00539 -0.36969956 -0.25067938 -0.63438562 -0.22403369 -385.00539 0 603900 -385.00539 -385.00539 -0.043955109 -0.021659439 -0.088367223 -0.021838664 -385.00539 0 604000 -385.00539 -385.00539 0.0054690206 0.013648404 0.015604553 -0.012845895 -385.00539 0 604100 -385.00539 -385.00539 -0.0039534308 0.0020019036 -0.010967334 -0.0028948618 -385.00539 0 604200 -385.00539 -385.00539 -3.2161946e-05 -0.0002656917 0.00014394301 2.5262845e-05 -385.00539 0 604300 -385.00539 -385.00539 -4.1477012e-07 -4.9391115e-07 -1.8171163e-07 -5.6868758e-07 -385.00539 0 604339 -385.00539 -385.00539 1.5835641e-09 4.1799346e-09 6.9351585e-09 -6.3644009e-09 -385.00539 0 Loop time of 2.33668 on 1 procs for 937 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 = -385.005133153 -385.005393361 -385.005393361 Force two-norm initial, final = 0.196898 8.67482e-12 Force max component initial, final = 0.157576 5.34912e-12 Final line search alpha, max atom move = 1 5.34912e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9728 | 1.9728 | 1.9728 | 0.0 | 84.43 Neigh | 0.07167 | 0.07167 | 0.07167 | 0.0 | 3.07 Comm | 0.062637 | 0.062637 | 0.062637 | 0.0 | 2.68 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.0012634 | 0.0012634 | 0.0012634 | 0.0 | 0.05 Other | | 0.2281 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 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 : 604339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604339 -385.00608 -385.00608 10.824721 78.588508 -36.342388 -9.7719583 -385.00608 0 604400 -385.0061 -385.0061 -2.1099725 0.63157495 -5.1113077 -1.8501848 -385.0061 0 604500 -385.0061 -385.0061 -0.45478416 -0.78318181 -0.31035287 -0.2708178 -385.0061 0 604600 -385.0061 -385.0061 -0.47410323 -0.80419299 -0.35032083 -0.26779588 -385.0061 0 604700 -385.0061 -385.0061 0.0070934026 0.020986378 0.019979446 -0.019685616 -385.0061 0 604800 -385.0061 -385.0061 0.00045102477 -0.00041304786 0.0022604632 -0.00049434104 -385.0061 0 604900 -385.0061 -385.0061 6.214483e-06 1.0582254e-05 3.0030452e-06 5.05815e-06 -385.0061 0 605000 -385.0061 -385.0061 2.5461295e-08 1.1166761e-07 -5.5877984e-08 2.0594259e-08 -385.0061 0 605015 -385.0061 -385.0061 -5.9111868e-08 -2.7392519e-08 -5.2086356e-08 -9.7856731e-08 -385.0061 0 Loop time of 1.64973 on 1 procs for 676 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 = -385.006078593 -385.006102239 -385.006102239 Force two-norm initial, final = 0.0688851 8.83726e-11 Force max component initial, final = 0.0606118 7.54749e-11 Final line search alpha, max atom move = 1 7.54749e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4971 | 1.4971 | 1.4971 | 0.0 | 90.75 Neigh | 0.019971 | 0.019971 | 0.019971 | 0.0 | 1.21 Comm | 0.039401 | 0.039401 | 0.039401 | 0.0 | 2.39 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.05 Other | | 0.09222 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 605015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605015 -384.991 -384.991 64.36661 17.89753 -24.300308 199.50261 -384.991 0 605100 -384.9913 -384.9913 -0.29948635 6.2045003 -6.8138949 -0.28906447 -384.9913 0 605200 -384.9913 -384.9913 -0.17506513 -0.73532443 -2.0417116 2.2518407 -384.9913 0 605300 -384.9913 -384.9913 -0.040421694 0.1847356 -0.071099252 -0.23490143 -384.9913 0 605400 -384.9913 -384.9913 0.023749559 0.055271314 0.018617703 -0.0026403406 -384.9913 0 605500 -384.9913 -384.9913 0.0022883926 0.0025009067 0.0055419665 -0.0011776956 -384.9913 0 605600 -384.9913 -384.9913 1.2167672e-05 1.1017906e-05 -1.4032538e-05 3.9517647e-05 -384.9913 0 605700 -384.9913 -384.9913 4.101807e-06 7.6323111e-06 1.6612411e-06 3.0118687e-06 -384.9913 0 605800 -384.9913 -384.9913 2.8541263e-09 -8.963189e-09 3.2469541e-08 -1.4943973e-08 -384.9913 0 605896 -384.9913 -384.9913 -3.4957156e-09 -2.8483756e-10 -2.6225315e-08 1.6023006e-08 -384.9913 0 Loop time of 2.26819 on 1 procs for 881 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 = -384.990997339 -384.991299129 -384.991299129 Force two-norm initial, final = 0.166945 2.39433e-11 Force max component initial, final = 0.153869 2.02286e-11 Final line search alpha, max atom move = 1 2.02286e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0042 | 2.0042 | 2.0042 | 0.0 | 88.36 Neigh | 0.043857 | 0.043857 | 0.043857 | 0.0 | 1.93 Comm | 0.064409 | 0.064409 | 0.064409 | 0.0 | 2.84 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.05 Other | | 0.1544 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 605896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605896 -384.96182 -384.96182 112.54139 -43.231495 -10.812405 391.66806 -384.96182 0 605900 -384.96218 -384.96218 -256.35055 -369.9268 -606.01689 206.89204 -384.96218 0 606000 -384.96282 -384.96282 2.2976205 2.0751983 3.1951439 1.6225192 -384.96282 0 606100 -384.96282 -384.96282 -2.3450116 -2.7161009 -2.6612549 -1.657679 -384.96282 0 606200 -384.96282 -384.96282 0.077879706 0.1671831 3.088888e-05 0.066425135 -384.96282 0 606300 -384.96282 -384.96282 -0.01861597 -0.0096276688 -0.019192495 -0.027027745 -384.96282 0 606400 -384.96282 -384.96282 -0.003237588 -0.0018709822 -0.010571383 0.002729601 -384.96282 0 606500 -384.96282 -384.96282 -0.014454149 -0.013022735 -0.015948388 -0.014391323 -384.96282 0 606600 -384.96282 -384.96282 -6.5153774e-06 0.010514338 -0.0053566911 -0.0051771931 -384.96282 0 606607 -384.96282 -384.96282 -3.6964275e-05 -0.0068838974 0.0058535913 0.00091941329 -384.96282 0 Loop time of 1.29651 on 1 procs for 711 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 = -384.96182282 -384.962819493 -384.962819493 Force two-norm initial, final = 0.323186 7.31972e-06 Force max component initial, final = 0.302098 5.31096e-06 Final line search alpha, max atom move = 1 5.31096e-06 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0988 | 1.0988 | 1.0988 | 0.0 | 84.75 Neigh | 0.028144 | 0.028144 | 0.028144 | 0.0 | 2.17 Comm | 0.028912 | 0.028912 | 0.028912 | 0.0 | 2.23 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.07 Other | | 0.1396 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 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 : 606607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606607 -384.92221 -384.92221 144.44541 -103.95595 -1.742064 539.03424 -384.92221 0 606700 -384.92399 -384.92399 -4.7089634 -11.542394 -0.0065394473 -2.5779566 -384.92399 0 606800 -384.924 -384.924 -0.3264538 -1.6324779 0.78648684 -0.1333703 -384.924 0 606900 -384.924 -384.924 0.00097235403 1.8603259 -0.97179309 -0.8856157 -384.924 0 607000 -384.924 -384.924 -0.19872587 -0.085347233 -0.094265039 -0.41656534 -384.924 0 607100 -384.924 -384.924 -0.050769878 -0.10037931 0.012441152 -0.064371476 -384.924 0 607200 -384.924 -384.924 -0.0014125496 0.00062086917 -0.0080246875 0.0031661696 -384.924 0 607300 -384.924 -384.924 -2.1480728e-05 9.1612289e-05 -4.5920959e-05 -0.00011013352 -384.924 0 607400 -384.924 -384.924 -6.261996e-08 -3.6149893e-08 -9.5193882e-08 -5.6516104e-08 -384.924 0 607412 -384.924 -384.924 -5.5638242e-09 -1.1261226e-08 -1.1642462e-09 -4.2660008e-09 -384.924 0 Loop time of 2.05556 on 1 procs for 805 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 = -384.922207009 -384.924001052 -384.924001052 Force two-norm initial, final = 0.448703 1.12753e-11 Force max component initial, final = 0.41581 8.69005e-12 Final line search alpha, max atom move = 1 8.69005e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6978 | 1.6978 | 1.6978 | 0.0 | 82.60 Neigh | 0.066825 | 0.066825 | 0.066825 | 0.0 | 3.25 Comm | 0.055816 | 0.055816 | 0.055816 | 0.0 | 2.72 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.05 Other | | 0.2339 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 607412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607412 -384.87622 -384.87622 154.63926 -156.83288 5.0010025 615.74966 -384.87622 0 607500 -384.87848 -384.87848 -3.0713924 -4.6085256 -8.0070163 3.4013647 -384.87848 0 607600 -384.87849 -384.87849 1.2778738 1.384606 0.85118586 1.5978296 -384.87849 0 607700 -384.87849 -384.87849 -0.093394289 -0.30098693 -0.21137848 0.23218254 -384.87849 0 607800 -384.87849 -384.87849 0.086037088 0.13743786 0.20125255 -0.080579146 -384.87849 0 607900 -384.87849 -384.87849 0.017768224 0.079489201 0.065209129 -0.091393659 -384.87849 0 608000 -384.87849 -384.87849 0.011437498 0.0073739785 0.010367758 0.016570759 -384.87849 0 608100 -384.87849 -384.87849 -0.00080765301 -0.00078210455 -0.00072086767 -0.00091998679 -384.87849 0 608200 -384.87849 -384.87849 2.1155714e-07 1.044071e-07 1.1173062e-07 4.185337e-07 -384.87849 0 608268 -384.87849 -384.87849 -3.7184317e-09 -1.0112012e-09 3.4658452e-09 -1.3609939e-08 -384.87849 0 Loop time of 2.19827 on 1 procs for 856 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 = -384.876218722 -384.878493809 -384.878493809 Force two-norm initial, final = 0.51881 1.54206e-11 Force max component initial, final = 0.475062 1.0498e-11 Final line search alpha, max atom move = 1 1.0498e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7918 | 1.7918 | 1.7918 | 0.0 | 81.51 Neigh | 0.073223 | 0.073223 | 0.073223 | 0.0 | 3.33 Comm | 0.049132 | 0.049132 | 0.049132 | 0.0 | 2.24 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.0010948 | 0.0010948 | 0.0010948 | 0.0 | 0.05 Other | | 0.2828 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608268 -384.82729 -384.82729 156.18843 -188.29686 10.293802 646.56835 -384.82729 0 608300 -384.82967 -384.82967 -18.466733 -12.121202 -29.270253 -14.008744 -384.82967 0 608400 -384.82979 -384.82979 0.10902324 4.2743341 2.2512166 -6.198481 -384.82979 0 608500 -384.82979 -384.82979 0.23878308 0.41006042 0.23106652 0.075222283 -384.82979 0 608600 -384.82979 -384.82979 0.42591204 -0.027852648 0.76049402 0.54509475 -384.82979 0 608700 -384.82979 -384.82979 0.073798319 0.078559087 0.027996131 0.11483974 -384.82979 0 608800 -384.82979 -384.82979 0.006444914 0.0056841096 0.01483374 -0.0011831074 -384.82979 0 608900 -384.82979 -384.82979 0.0095949096 5.900518e-05 0.0070942366 0.021631487 -384.82979 0 608942 -384.82979 -384.82979 0.0035145848 0.00489471 -0.00047240889 0.0061214533 -384.82979 0 Loop time of 1.72156 on 1 procs for 674 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 = -384.827288302 -384.829794187 -384.829794187 Force two-norm initial, final = 0.549743 7.56036e-06 Force max component initial, final = 0.498918 4.72253e-06 Final line search alpha, max atom move = 1 4.72253e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.425 | 1.425 | 1.425 | 0.0 | 82.77 Neigh | 0.086821 | 0.086821 | 0.086821 | 0.0 | 5.04 Comm | 0.063335 | 0.063335 | 0.063335 | 0.0 | 3.68 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.05 Other | | 0.1454 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608942 -384.80354 -384.80354 124.81023 36.738688 -33.132028 370.82404 -384.80354 0 609000 -384.80421 -384.80421 18.575463 8.5293982 9.400817 37.796174 -384.80421 0 609100 -384.80423 -384.80423 -2.696598 -2.4117096 -2.1855109 -3.4925735 -384.80423 0 609200 -384.80423 -384.80423 0.61545613 0.75514947 0.03792407 1.0532948 -384.80423 0 609300 -384.80423 -384.80423 -0.017170001 0.15926022 -0.053982016 -0.15678821 -384.80423 0 609400 -384.80423 -384.80423 0.0061452646 0.014073749 -0.002807853 0.0071698975 -384.80423 0 609500 -384.80423 -384.80423 0.0033451559 0.0059074961 0.0018244937 0.0023034779 -384.80423 0 609600 -384.80423 -384.80423 0.00080840511 0.0011866003 0.00066458982 0.00057402519 -384.80423 0 609700 -384.80423 -384.80423 5.6889952e-06 5.9160887e-05 -5.2999021e-05 1.090512e-05 -384.80423 0 609800 -384.80423 -384.80423 1.8186641e-08 6.910219e-08 -1.6656631e-07 1.5202404e-07 -384.80423 0 609819 -384.80423 -384.80423 -5.8565817e-08 -4.3426238e-09 -3.5448549e-08 -1.3590628e-07 -384.80423 0 Loop time of 2.21254 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 = -384.803541094 -384.804225655 -384.804225655 Force two-norm initial, final = 0.302219 1.09333e-10 Force max component initial, final = 0.286192 1.0488e-10 Final line search alpha, max atom move = 1 1.0488e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9156 | 1.9156 | 1.9156 | 0.0 | 86.58 Neigh | 0.033817 | 0.033817 | 0.033817 | 0.0 | 1.53 Comm | 0.065514 | 0.065514 | 0.065514 | 0.0 | 2.96 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.0011435 | 0.0011435 | 0.0011435 | 0.0 | 0.05 Other | | 0.1963 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 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 : 609819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609819 -384.75136 -384.75136 174.6952 -173.94188 14.607698 683.41978 -384.75136 0 609900 -384.75398 -384.75398 3.84869 6.8847908 10.649979 -5.9887003 -384.75398 0 610000 -384.75401 -384.75401 -6.7538278 -4.1834654 -4.092156 -11.985862 -384.75401 0 610100 -384.75401 -384.75401 -2.6935093 -1.2682287 -1.214278 -5.5980212 -384.75401 0 610200 -384.75402 -384.75402 0.21559434 0.32062902 0.2154438 0.1107102 -384.75402 0 610300 -384.75402 -384.75402 0.60579962 0.36234033 0.24542768 1.2096308 -384.75402 0 610400 -384.75402 -384.75402 0.12673367 0.15654523 -0.023188088 0.24684387 -384.75402 0 610500 -384.75402 -384.75402 0.38423505 0.43691248 0.75489137 -0.039098714 -384.75402 0 610600 -384.75402 -384.75402 -0.26001725 -0.48314816 -0.29313932 -0.0037642718 -384.75402 0 610700 -384.75402 -384.75402 -0.0038638802 -0.0089074372 0.00052830156 -0.003212505 -384.75402 0 610800 -384.75402 -384.75402 -0.011959308 0.0094143437 -0.0082303119 -0.037061955 -384.75402 0 610900 -384.75402 -384.75402 -0.00011700396 -0.00028549531 -8.4409724e-05 1.8893167e-05 -384.75402 0 611000 -384.75402 -384.75402 -1.9092141e-06 1.3876788e-05 -5.4181308e-06 -1.4186299e-05 -384.75402 0 611100 -384.75402 -384.75402 -5.5522396e-08 1.2224479e-06 -1.8946587e-06 5.056436e-07 -384.75402 0 611200 -384.75402 -384.75402 -3.4642495e-07 -3.4138709e-07 -4.4003425e-07 -2.5785352e-07 -384.75402 0 611300 -384.75402 -384.75402 1.6365718e-08 2.6487999e-08 5.0388984e-08 -2.7779829e-08 -384.75402 0 611341 -384.75402 -384.75402 2.3304003e-09 -4.3722426e-09 4.3254147e-09 7.0380289e-09 -384.75402 0 Loop time of 3.92478 on 1 procs for 1522 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 = -384.751364988 -384.754015646 -384.754015646 Force two-norm initial, final = 0.575059 8.80761e-12 Force max component initial, final = 0.527512 5.43143e-12 Final line search alpha, max atom move = 1 5.43143e-12 Iterations, force evaluations = 1522 3044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2341 | 3.2341 | 3.2341 | 0.0 | 82.40 Neigh | 0.20875 | 0.20875 | 0.20875 | 0.0 | 5.32 Comm | 0.10165 | 0.10165 | 0.10165 | 0.0 | 2.59 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.01 Modify | 0.018072 | 0.018072 | 0.018072 | 0.0 | 0.46 Other | | 0.3619 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 172 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611341 -384.70543 -384.70543 182.86844 -129.60291 22.398671 655.80955 -384.70543 0 611400 -384.70769 -384.70769 -49.719377 -25.477752 -27.137125 -96.543252 -384.70769 0 611500 -384.70775 -384.70775 -0.76889729 -1.8515787 -0.24979742 -0.20531577 -384.70775 0 611600 -384.70775 -384.70775 1.0476692 0.36516023 2.2262668 0.55158055 -384.70775 0 611700 -384.70775 -384.70775 1.1363007 0.5651791 1.9422363 0.90148663 -384.70775 0 611800 -384.70775 -384.70775 -0.049123879 -0.06145355 0.015584186 -0.10150227 -384.70775 0 611900 -384.70775 -384.70775 -0.049175473 -0.049618371 -0.011402217 -0.086505832 -384.70775 0 612000 -384.70775 -384.70775 -0.013963727 0.0047694451 -0.030542553 -0.016118072 -384.70775 0 612100 -384.70775 -384.70775 -0.047791074 -0.083464213 -0.020486941 -0.039422069 -384.70775 0 612200 -384.70775 -384.70775 -8.1846428e-05 -8.3786929e-05 2.7899241e-05 -0.0001896516 -384.70775 0 612300 -384.70775 -384.70775 -4.78613e-06 -2.6792311e-06 -2.5000743e-06 -9.1790845e-06 -384.70775 0 612400 -384.70775 -384.70775 -2.4716454e-08 -2.9527776e-08 -1.5960227e-08 -2.8661359e-08 -384.70775 0 612407 -384.70775 -384.70775 -1.1081409e-08 -5.8382798e-09 -4.5396726e-08 1.7990778e-08 -384.70775 0 Loop time of 2.63342 on 1 procs for 1066 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 = -384.705430123 -384.707747002 -384.707747002 Force two-norm initial, final = 0.544371 3.82589e-11 Force max component initial, final = 0.506304 3.5054e-11 Final line search alpha, max atom move = 1 3.5054e-11 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2078 | 2.2078 | 2.2078 | 0.0 | 83.84 Neigh | 0.08621 | 0.08621 | 0.08621 | 0.0 | 3.27 Comm | 0.11511 | 0.11511 | 0.11511 | 0.0 | 4.37 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0013852 | 0.0013852 | 0.0013852 | 0.0 | 0.05 Other | | 0.2227 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 71 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612407 -384.66568 -384.66568 191.68066 -64.242517 27.07264 612.21185 -384.66568 0 612500 -384.66759 -384.66759 -2.1070567 -4.5635303 -5.5866558 3.829016 -384.66759 0 612600 -384.66761 -384.66761 -4.2493439 -7.028828 -7.3930561 1.6738524 -384.66761 0 612700 -384.66761 -384.66761 -3.6566859 -5.2321685 -5.4201613 -0.31772801 -384.66761 0 612800 -384.66761 -384.66761 0.4963742 0.46408828 0.6039146 0.42111972 -384.66761 0 612900 -384.66761 -384.66761 -0.090505348 -0.014413044 -0.37032629 0.11322328 -384.66761 0 613000 -384.66761 -384.66761 0.28694239 0.5197826 0.20676639 0.13427819 -384.66761 0 613100 -384.66761 -384.66761 0.0042725418 -0.010797002 0.013015068 0.01059956 -384.66761 0 613150 -384.66761 -384.66761 -0.0031674492 0.0011507408 -0.013169418 0.0025163297 -384.66761 0 Loop time of 2.01586 on 1 procs for 743 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 = -384.665680319 -384.667609203 -384.667609203 Force two-norm initial, final = 0.500261 1.39321e-05 Force max component initial, final = 0.472742 1.01716e-05 Final line search alpha, max atom move = 1 1.01716e-05 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6393 | 1.6393 | 1.6393 | 0.0 | 81.32 Neigh | 0.21997 | 0.21997 | 0.21997 | 0.0 | 10.91 Comm | 0.044445 | 0.044445 | 0.044445 | 0.0 | 2.20 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.016616 | 0.016616 | 0.016616 | 0.0 | 0.82 Other | | 0.09532 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 152 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613150 -384.63344 -384.63344 175.16582 -21.060579 20.526932 526.03111 -384.63344 0 613200 -384.63478 -384.63478 -3.7824155 -25.33249 -11.282571 25.267814 -384.63478 0 613300 -384.63481 -384.63481 7.0378688 11.52149 11.192031 -1.5999141 -384.63481 0 613400 -384.63482 -384.63482 2.6263211 3.6157312 3.5436456 0.71958654 -384.63482 0 613500 -384.63482 -384.63482 -0.60406207 -0.36043084 -0.38320466 -1.0685507 -384.63482 0 613600 -384.63482 -384.63482 -0.088377866 -0.4730088 -0.097112125 0.30498733 -384.63482 0 613700 -384.63482 -384.63482 -0.096463636 -0.050863358 -0.092711747 -0.1458158 -384.63482 0 613800 -384.63482 -384.63482 -0.0044109147 -0.0001363981 -0.0046918518 -0.0084044943 -384.63482 0 613900 -384.63482 -384.63482 2.7376249e-05 0.00021694246 4.8440431e-05 -0.00018325415 -384.63482 0 614000 -384.63482 -384.63482 6.0347209e-08 4.537332e-07 1.7511636e-07 -4.4780793e-07 -384.63482 0 614094 -384.63482 -384.63482 -1.6667843e-09 8.2496724e-09 1.5028778e-08 -2.8278803e-08 -384.63482 0 Loop time of 2.43218 on 1 procs for 944 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 = -384.63344064 -384.634819081 -384.634819081 Force two-norm initial, final = 0.426492 2.57205e-11 Force max component initial, final = 0.40629 2.18399e-11 Final line search alpha, max atom move = 1 2.18399e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0395 | 2.0395 | 2.0395 | 0.0 | 83.85 Neigh | 0.16495 | 0.16495 | 0.16495 | 0.0 | 6.78 Comm | 0.053097 | 0.053097 | 0.053097 | 0.0 | 2.18 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 0.05 Other | | 0.1732 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614094 -384.60885 -384.60885 138.81641 -17.856712 10.590088 423.71586 -384.60885 0 614100 -384.6094 -384.6094 15.05864 -9.6135445 -16.241926 71.03139 -384.6094 0 614200 -384.60969 -384.60969 2.3792506 -1.7464016 2.520454 6.3636993 -384.60969 0 614300 -384.60969 -384.60969 4.1396567 3.0320164 7.4426352 1.9443185 -384.60969 0 614400 -384.60969 -384.60969 0.11450193 0.2643746 0.17199239 -0.092861205 -384.60969 0 614500 -384.60969 -384.60969 0.024739115 0.040935915 0.058844878 -0.025563446 -384.60969 0 614600 -384.60969 -384.60969 -0.00067247443 0.024839442 -0.0076569414 -0.019199924 -384.60969 0 614700 -384.60969 -384.60969 0.0020011516 0.0069814375 0.0037646254 -0.004742608 -384.60969 0 614800 -384.60969 -384.60969 0.00065603242 0.00060456459 0.0007340267 0.00062950597 -384.60969 0 614900 -384.60969 -384.60969 -4.0630733e-07 2.3258722e-06 1.0911393e-07 -3.6539081e-06 -384.60969 0 614930 -384.60969 -384.60969 6.2701402e-10 1.1872831e-08 -1.4187258e-08 4.195469e-09 -384.60969 0 Loop time of 2.09012 on 1 procs for 836 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 = -384.608854025 -384.609690513 -384.609690513 Force two-norm initial, final = 0.342057 1.67893e-11 Force max component initial, final = 0.32733 1.09621e-11 Final line search alpha, max atom move = 1 1.09621e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7605 | 1.7605 | 1.7605 | 0.0 | 84.23 Neigh | 0.034078 | 0.034078 | 0.034078 | 0.0 | 1.63 Comm | 0.046577 | 0.046577 | 0.046577 | 0.0 | 2.23 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.0010893 | 0.0010893 | 0.0010893 | 0.0 | 0.05 Other | | 0.2477 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 36 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 : 614930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614930 -384.59197 -384.59197 86.905167 -38.186327 -0.33198689 299.23382 -384.59197 0 615000 -384.59236 -384.59236 -10.441821 -19.985266 -16.539967 5.1997715 -384.59236 0 615100 -384.59237 -384.59237 -4.7364006 -7.7361588 -7.421304 0.94826117 -384.59237 0 615200 -384.59237 -384.59237 -3.0422323 -4.2398459 -4.1510693 -0.73578163 -384.59237 0 615300 -384.59237 -384.59237 -0.088300533 -0.11338944 0.016779518 -0.16829167 -384.59237 0 615400 -384.59237 -384.59237 -0.21995303 -0.092453119 -0.12115843 -0.44624755 -384.59237 0 615500 -384.59237 -384.59237 -0.0057345909 -0.020312238 -0.023461983 0.026570448 -384.59237 0 615600 -384.59237 -384.59237 0.0035085919 0.021600003 0.0030059513 -0.014080178 -384.59237 0 615700 -384.59237 -384.59237 0.00034882145 0.0047344529 -0.0030171903 -0.0006707982 -384.59237 0 615800 -384.59237 -384.59237 6.612092e-07 -1.0452183e-05 1.3642861e-05 -1.2070496e-06 -384.59237 0 615900 -384.59237 -384.59237 7.4195733e-07 1.8698171e-06 2.7593607e-08 3.2846125e-07 -384.59237 0 615958 -384.59237 -384.59237 2.2827834e-09 -5.1846458e-10 1.4874851e-09 5.8793296e-09 -384.59237 0 Loop time of 2.62117 on 1 procs for 1028 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 = -384.591970841 -384.592372748 -384.592372748 Force two-norm initial, final = 0.241751 5.69791e-12 Force max component initial, final = 0.231204 4.54242e-12 Final line search alpha, max atom move = 1 4.54242e-12 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.22 | 2.22 | 2.22 | 0.0 | 84.69 Neigh | 0.12955 | 0.12955 | 0.12955 | 0.0 | 4.94 Comm | 0.098547 | 0.098547 | 0.098547 | 0.0 | 3.76 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.0012538 | 0.0012538 | 0.0012538 | 0.0 | 0.05 Other | | 0.1716 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615958 -384.58308 -384.58308 54.61112 -27.246552 -0.57541642 191.65533 -384.58308 0 616000 -384.58322 -384.58322 2.279089 -4.7203848 -18.379157 29.936809 -384.58322 0 616100 -384.58322 -384.58322 0.020657391 0.0062088972 0.063608859 -0.0078455841 -384.58322 0 616200 -384.58322 -384.58322 -0.095473858 -0.15050804 -0.017724215 -0.11818932 -384.58322 0 616300 -384.58322 -384.58322 -0.057123954 -0.096880696 -0.10262962 0.028138459 -384.58322 0 616400 -384.58322 -384.58322 -0.039298187 -0.047868288 -0.056665386 -0.013360885 -384.58322 0 616500 -384.58322 -384.58322 0.0076600161 0.0076684355 0.0096921085 0.0056195043 -384.58322 0 616600 -384.58322 -384.58322 0.00028448511 0.00091099504 0.00048925538 -0.00054679507 -384.58322 0 616660 -384.58322 -384.58322 6.3185006e-05 3.903297e-05 -1.2095508e-05 0.00016261756 -384.58322 0 Loop time of 1.77109 on 1 procs for 702 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 = -384.583084152 -384.583222094 -384.583222094 Force two-norm initial, final = 0.153694 1.5524e-07 Force max component initial, final = 0.1481 1.25656e-07 Final line search alpha, max atom move = 1 1.25656e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4896 | 1.4896 | 1.4896 | 0.0 | 84.11 Neigh | 0.01101 | 0.01101 | 0.01101 | 0.0 | 0.62 Comm | 0.085079 | 0.085079 | 0.085079 | 0.0 | 4.80 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.05 Other | | 0.1844 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616660 -384.58255 -384.58255 37.19126 23.846486 5.1934018 82.533893 -384.58255 0 616700 -384.58256 -384.58256 2.6169322 7.1541579 5.9152763 -5.2186377 -384.58256 0 616800 -384.58257 -384.58257 0.087101132 -0.024339743 0.10177735 0.18386579 -384.58257 0 616900 -384.58257 -384.58257 -0.093493929 0.01098914 -0.22564747 -0.065823456 -384.58257 0 617000 -384.58257 -384.58257 -0.089302847 -0.062970375 -0.025874189 -0.17906398 -384.58257 0 617100 -384.58257 -384.58257 0.10590997 0.2172559 0.17782277 -0.077348762 -384.58257 0 617200 -384.58257 -384.58257 0.00073578534 0.001651027 0.0010616557 -0.00050532662 -384.58257 0 617300 -384.58257 -384.58257 -5.1763624e-05 -1.3332379e-05 -0.00015472717 1.2768676e-05 -384.58257 0 617400 -384.58257 -384.58257 -2.7473296e-09 2.4483314e-06 4.1576165e-07 -2.8723351e-06 -384.58257 0 617438 -384.58257 -384.58257 -4.8721907e-08 -3.9332012e-08 -4.1458169e-08 -6.5375539e-08 -384.58257 0 Loop time of 1.89756 on 1 procs for 778 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 = -384.582546219 -384.582565581 -384.582565581 Force two-norm initial, final = 0.0674844 6.74564e-11 Force max component initial, final = 0.0637819 5.05218e-11 Final line search alpha, max atom move = 1 5.05218e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6874 | 1.6874 | 1.6874 | 0.0 | 88.93 Neigh | 0.0071106 | 0.0071106 | 0.0071106 | 0.0 | 0.37 Comm | 0.027122 | 0.027122 | 0.027122 | 0.0 | 1.43 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.05 Other | | 0.1747 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 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 : 617438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617438 -384.59025 -384.59025 12.877868 67.688483 10.15926 -39.214139 -384.59025 0 617500 -384.59029 -384.59029 -0.033920388 -0.64907216 -2.7238837 3.2711947 -384.59029 0 617600 -384.59029 -384.59029 -0.62413438 -0.75303981 -0.40098304 -0.71838027 -384.59029 0 617700 -384.59029 -384.59029 -0.21160167 -0.23605614 -0.045058184 -0.35369069 -384.59029 0 617800 -384.59029 -384.59029 0.053482959 0.025708022 -0.058429734 0.19317059 -384.59029 0 617900 -384.59029 -384.59029 0.17967539 -0.24997412 0.11497221 0.67402809 -384.59029 0 618000 -384.59029 -384.59029 0.32916102 0.24343601 0.20341874 0.54062831 -384.59029 0 618100 -384.59029 -384.59029 0.11438256 0.045313409 0.1937727 0.10406156 -384.59029 0 618200 -384.59029 -384.59029 0.0060528857 0.045865357 -0.05677101 0.02906431 -384.59029 0 618300 -384.59029 -384.59029 -0.00028180581 0.00024976395 -0.00030671622 -0.00078846514 -384.59029 0 618400 -384.59029 -384.59029 -1.7847459e-06 1.6726997e-05 4.0794619e-06 -2.6160697e-05 -384.59029 0 618500 -384.59029 -384.59029 3.4613258e-09 1.4532831e-08 -2.8407971e-09 -1.3080565e-09 -384.59029 0 618568 -384.59029 -384.59029 1.861907e-09 1.995111e-08 1.2760883e-08 -2.7126272e-08 -384.59029 0 Loop time of 2.84734 on 1 procs for 1130 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 = -384.590250024 -384.590291141 -384.590291141 Force two-norm initial, final = 0.065506 2.88908e-11 Force max component initial, final = 0.0523115 2.09646e-11 Final line search alpha, max atom move = 1 2.09646e-11 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4478 | 2.4478 | 2.4478 | 0.0 | 85.97 Neigh | 0.07181 | 0.07181 | 0.07181 | 0.0 | 2.52 Comm | 0.072468 | 0.072468 | 0.072468 | 0.0 | 2.55 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.01 Modify | 0.001451 | 0.001451 | 0.001451 | 0.0 | 0.05 Other | | 0.2535 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618568 -384.60567 -384.60567 -37.366732 63.462404 8.465585 -184.02818 -384.60567 0 618600 -384.60591 -384.60591 -0.98662919 -15.408348 0.94004013 11.50842 -384.60591 0 618700 -384.60592 -384.60592 -0.86159701 -0.47002219 -1.4646299 -0.65013889 -384.60592 0 618800 -384.60592 -384.60592 0.78587131 0.47155017 0.87126075 1.014803 -384.60592 0 618900 -384.60592 -384.60592 0.17471306 0.1805787 0.090492452 0.25306801 -384.60592 0 619000 -384.60592 -384.60592 0.0042980194 0.0032310669 0.0035052908 0.0061577005 -384.60592 0 619015 -384.60592 -384.60592 0.0016315095 0.0042019679 -0.0014675989 0.0021601596 -384.60592 0 Loop time of 1.09424 on 1 procs for 447 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 = -384.60567165 -384.60591942 -384.60591942 Force two-norm initial, final = 0.160142 3.89567e-06 Force max component initial, final = 0.142222 3.24702e-06 Final line search alpha, max atom move = 1 3.24702e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93338 | 0.93338 | 0.93338 | 0.0 | 85.30 Neigh | 0.0096524 | 0.0096524 | 0.0096524 | 0.0 | 0.88 Comm | 0.028238 | 0.028238 | 0.028238 | 0.0 | 2.58 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.05 Other | | 0.1223 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 619015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619015 -384.62847 -384.62847 -106.02676 25.625145 -1.8883951 -341.81704 -384.62847 0 619100 -384.62914 -384.62914 -11.840623 -14.309272 -8.6660775 -12.54652 -384.62914 0 619200 -384.62915 -384.62915 2.7699017 0.64366891 0.67210277 6.9939334 -384.62915 0 619300 -384.62915 -384.62915 0.96951858 -0.27469683 -0.26506823 3.4483208 -384.62915 0 619400 -384.62915 -384.62915 -0.84546857 -3.454129 0.51138699 0.40633632 -384.62915 0 619500 -384.62915 -384.62915 -0.064512061 -0.070970775 -0.043420405 -0.079145003 -384.62915 0 619600 -384.62915 -384.62915 0.018752525 -0.0080581818 0.018252516 0.046063241 -384.62915 0 619700 -384.62915 -384.62915 0.0027886696 0.01397155 0.0058056626 -0.011411204 -384.62915 0 619800 -384.62915 -384.62915 -2.7912161e-06 -4.5922104e-06 -6.4819185e-06 2.7004807e-06 -384.62915 0 619900 -384.62915 -384.62915 -3.3196985e-08 -1.1386079e-07 4.7544584e-08 -3.3274745e-08 -384.62915 0 620000 -384.62915 -384.62915 1.0269559e-08 7.150425e-09 8.3757627e-09 1.5282488e-08 -384.62915 0 620026 -384.62915 -384.62915 -3.882799e-10 -9.9678663e-09 -1.7802316e-09 1.0583258e-08 -384.62915 0 Loop time of 2.56461 on 1 procs for 1011 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.628466579 -384.629152811 -384.629152811 Force two-norm initial, final = 0.278621 1.38719e-11 Force max component initial, final = 0.264148 8.17892e-12 Final line search alpha, max atom move = 1 8.17892e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1702 | 2.1702 | 2.1702 | 0.0 | 84.62 Neigh | 0.09403 | 0.09403 | 0.09403 | 0.0 | 3.67 Comm | 0.050467 | 0.050467 | 0.050467 | 0.0 | 1.97 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.0012701 | 0.0012701 | 0.0012701 | 0.0 | 0.05 Other | | 0.2485 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620026 -384.65891 -384.65891 -162.57235 8.2911066 -15.209808 -480.79835 -384.65891 0 620100 -384.66013 -384.66013 22.837093 38.580582 41.343501 -11.412802 -384.66013 0 620200 -384.66018 -384.66018 9.1290972 16.60174 17.11354 -6.327988 -384.66018 0 620300 -384.66019 -384.66019 2.935273 4.5344166 4.5693337 -0.29793115 -384.66019 0 620400 -384.66019 -384.66019 0.19528331 0.21415115 0.1289415 0.24275729 -384.66019 0 620500 -384.66019 -384.66019 0.11041751 0.059745888 0.14942317 0.12208348 -384.66019 0 620600 -384.66019 -384.66019 -0.026117178 -0.036018495 0.045130648 -0.087463687 -384.66019 0 620700 -384.66019 -384.66019 -0.083407144 -0.053894439 -0.07749827 -0.11882872 -384.66019 0 620788 -384.66019 -384.66019 -0.0013120204 -0.00066112884 -0.0015251116 -0.0017498207 -384.66019 0 Loop time of 2.26061 on 1 procs for 762 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 = -384.658911766 -384.660187271 -384.660187271 Force two-norm initial, final = 0.389062 2.55669e-06 Force max component initial, final = 0.371495 1.35212e-06 Final line search alpha, max atom move = 1 1.35212e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7139 | 1.7139 | 1.7139 | 0.0 | 75.81 Neigh | 0.27898 | 0.27898 | 0.27898 | 0.0 | 12.34 Comm | 0.053586 | 0.053586 | 0.053586 | 0.0 | 2.37 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.04 Other | | 0.213 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 254 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620788 -384.69724 -384.69724 -192.52176 33.92687 -24.985661 -586.50648 -384.69724 0 620800 -384.6988 -384.6988 24.789152 -41.989931 -28.977441 145.33483 -384.6988 0 620900 -384.6991 -384.6991 -0.61347475 -1.6420037 1.6342607 -1.8326812 -384.6991 0 621000 -384.6991 -384.6991 0.95076754 1.6116238 -2.841847 4.0825258 -384.6991 0 621100 -384.69911 -384.69911 0.93295234 1.2126889 0.56864482 1.0175233 -384.69911 0 621200 -384.69911 -384.69911 0.31868044 0.72766864 0.11429266 0.11408003 -384.69911 0 621236 -384.69911 -384.69911 0.074829195 0.095936925 0.01070421 0.11784645 -384.69911 0 Loop time of 1.21198 on 1 procs for 448 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 = -384.69723813 -384.699105329 -384.699105329 Force two-norm initial, final = 0.474839 0.000119535 Force max component initial, final = 0.453077 9.1046e-05 Final line search alpha, max atom move = 1 9.1046e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96256 | 0.96256 | 0.96256 | 0.0 | 79.42 Neigh | 0.06243 | 0.06243 | 0.06243 | 0.0 | 5.15 Comm | 0.056301 | 0.056301 | 0.056301 | 0.0 | 4.65 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.01 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.05 Other | | 0.1299 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 621236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621236 -384.74275 -384.74275 -195.14103 88.767814 -22.027347 -652.16356 -384.74275 0 621300 -384.74511 -384.74511 -13.869643 -56.844213 13.186407 2.0488765 -384.74511 0 621400 -384.74514 -384.74514 2.2945961 -0.93031562 0.54585929 7.2682446 -384.74514 0 621500 -384.74514 -384.74514 -2.2234094 -3.5853455 -0.8534316 -2.2314511 -384.74514 0 621600 -384.74515 -384.74515 0.10959864 0.27849131 0.36371206 -0.31340745 -384.74515 0 621700 -384.74515 -384.74515 0.040722883 0.0064860592 0.081379427 0.034303163 -384.74515 0 621800 -384.74515 -384.74515 0.0093435007 0.015661642 0.0045363435 0.0078325162 -384.74515 0 621850 -384.74515 -384.74515 0.015035136 0.0044953549 0.024289065 0.016320987 -384.74515 0 Loop time of 1.59478 on 1 procs for 614 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 = -384.742747491 -384.745145067 -384.745145067 Force two-norm initial, final = 0.532198 3.14045e-05 Force max component initial, final = 0.503675 1.87541e-05 Final line search alpha, max atom move = 1 1.87541e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3207 | 1.3207 | 1.3207 | 0.0 | 82.81 Neigh | 0.075358 | 0.075358 | 0.075358 | 0.0 | 4.73 Comm | 0.036474 | 0.036474 | 0.036474 | 0.0 | 2.29 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.05 Other | | 0.1614 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621850 -384.79365 -384.79365 -192.09431 131.05439 -17.393128 -689.94421 -384.79365 0 621900 -384.79627 -384.79627 -10.572381 18.431166 0.82291796 -50.971228 -384.79627 0 622000 -384.79636 -384.79636 4.0366781 5.5433388 -3.304488 9.8711835 -384.79636 0 622100 -384.79636 -384.79636 -0.1547973 -0.31175288 0.27153045 -0.42416947 -384.79636 0 622200 -384.79636 -384.79636 -0.13250939 -0.0053378571 -0.15080696 -0.24138337 -384.79636 0 622300 -384.79636 -384.79636 -0.017274886 -0.010015802 -0.022089365 -0.019719491 -384.79636 0 622400 -384.79636 -384.79636 -0.00017475995 0.0018706727 -0.0018812318 -0.00051372074 -384.79636 0 622500 -384.79636 -384.79636 -0.0002049193 5.6567318e-05 -0.00048621206 -0.00018511317 -384.79636 0 622600 -384.79636 -384.79636 1.1640221e-06 1.2306714e-06 1.0526314e-06 1.2087634e-06 -384.79636 0 622620 -384.79636 -384.79636 -9.017003e-10 -1.0065777e-08 3.0209724e-08 -2.2849049e-08 -384.79636 0 Loop time of 1.98557 on 1 procs for 770 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 = -384.793654728 -384.796363929 -384.796363929 Force two-norm initial, final = 0.568267 3.65968e-11 Force max component initial, final = 0.532721 2.33204e-11 Final line search alpha, max atom move = 1 2.33204e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6323 | 1.6323 | 1.6323 | 0.0 | 82.21 Neigh | 0.10874 | 0.10874 | 0.10874 | 0.0 | 5.48 Comm | 0.069425 | 0.069425 | 0.069425 | 0.0 | 3.50 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.05 Other | | 0.1739 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 61 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622620 -384.84722 -384.84722 -185.24754 146.20856 -11.783662 -690.16751 -384.84722 0 622700 -384.85 -384.85 2.2908068 -6.3004234 -4.4941923 17.667036 -384.85 0 622800 -384.85005 -384.85005 5.4562106 3.227464 3.1909554 9.9502124 -384.85005 0 622900 -384.85006 -384.85006 2.4787331 0.68706354 0.59369596 6.1554398 -384.85006 0 623000 -384.85006 -384.85006 -0.38818253 -0.78095359 0.11120308 -0.49479709 -384.85006 0 623100 -384.85006 -384.85006 0.31849705 0.72095293 0.4662459 -0.23170768 -384.85006 0 623200 -384.85006 -384.85006 0.037336614 0.0011824321 0.02507323 0.085754179 -384.85006 0 623300 -384.85006 -384.85006 0.010324348 0.021755697 0.013244613 -0.0040272667 -384.85006 0 623400 -384.85006 -384.85006 0.00012154634 0.00022960874 -0.00012812745 0.00026315774 -384.85006 0 623500 -384.85006 -384.85006 5.167619e-07 -1.0257207e-06 2.8917797e-06 -3.1577329e-07 -384.85006 0 623597 -384.85006 -384.85006 1.1107854e-08 2.1774598e-08 4.1181365e-09 7.4308266e-09 -384.85006 0 Loop time of 2.69633 on 1 procs for 977 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 = -384.84722365 -384.850057667 -384.850057667 Force two-norm initial, final = 0.571349 2.32166e-11 Force max component initial, final = 0.532767 1.68008e-11 Final line search alpha, max atom move = 1 1.68008e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1147 | 2.1147 | 2.1147 | 0.0 | 78.43 Neigh | 0.22522 | 0.22522 | 0.22522 | 0.0 | 8.35 Comm | 0.094851 | 0.094851 | 0.094851 | 0.0 | 3.52 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0013292 | 0.0013292 | 0.0013292 | 0.0 | 0.05 Other | | 0.26 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 214 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623597 -384.90024 -384.90024 -190.35829 125.60522 -15.748738 -680.93135 -384.90024 0 623600 -384.90073 -384.90073 123.05363 -410.48378 19.841002 759.80368 -384.90073 0 623700 -384.90306 -384.90306 12.463848 20.509463 10.288357 6.5937232 -384.90306 0 623800 -384.90307 -384.90307 0.47810521 0.48940152 0.48630813 0.45860597 -384.90307 0 623900 -384.90307 -384.90307 0.019527322 -0.0051221446 0.10377809 -0.040073982 -384.90307 0 624000 -384.90307 -384.90307 -0.10666413 -0.13191952 -0.078399812 -0.10967306 -384.90307 0 624100 -384.90307 -384.90307 -0.0027919679 0.00020513348 0.0059929958 -0.014574033 -384.90307 0 624200 -384.90307 -384.90307 0.001677452 0.0047441941 0.006362535 -0.0060743732 -384.90307 0 624300 -384.90307 -384.90307 -0.00074973926 -0.00030861425 -0.00018045912 -0.0017601444 -384.90307 0 624400 -384.90307 -384.90307 -1.5533435e-05 -2.5529818e-05 -9.3770768e-06 -1.1693409e-05 -384.90307 0 624500 -384.90307 -384.90307 -9.5190081e-09 -1.3845204e-08 -4.1443306e-08 2.6731486e-08 -384.90307 0 624534 -384.90307 -384.90307 1.1613714e-08 -5.1542302e-10 9.7494453e-09 2.5607121e-08 -384.90307 0 Loop time of 2.36439 on 1 procs for 937 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 = -384.900244694 -384.903069361 -384.903069361 Force two-norm initial, final = 0.56114 2.3136e-11 Force max component initial, final = 0.525523 1.97673e-11 Final line search alpha, max atom move = 1 1.97673e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9399 | 1.9399 | 1.9399 | 0.0 | 82.05 Neigh | 0.11214 | 0.11214 | 0.11214 | 0.0 | 4.74 Comm | 0.10311 | 0.10311 | 0.10311 | 0.0 | 4.36 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0011692 | 0.0011692 | 0.0011692 | 0.0 | 0.05 Other | | 0.2078 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624534 -384.94945 -384.94945 -190.57699 82.681489 -21.142585 -633.26989 -384.94945 0 624600 -384.95178 -384.95178 -26.253341 1.8822467 -52.237095 -28.405174 -384.95178 0 624700 -384.95186 -384.95186 1.8560269 -0.91711339 2.2689462 4.216248 -384.95186 0 624800 -384.95186 -384.95186 0.14584039 -0.35357516 0.69441944 0.096676889 -384.95186 0 624900 -384.95186 -384.95186 0.28603199 0.94483376 -0.69429388 0.60755608 -384.95186 0 625000 -384.95186 -384.95186 -0.01132948 0.051131468 -0.024969892 -0.060150015 -384.95186 0 625100 -384.95186 -384.95186 0.0057564512 0.0062622921 -0.017793874 0.028800936 -384.95186 0 625200 -384.95186 -384.95186 -0.0068519454 0.0034597824 -0.0077859578 -0.016229661 -384.95186 0 625300 -384.95186 -384.95186 4.7901351e-06 2.1466879e-05 3.1362148e-05 -3.8458622e-05 -384.95186 0 625400 -384.95186 -384.95186 3.4773428e-07 5.406618e-07 2.486544e-07 2.5388665e-07 -384.95186 0 625406 -384.95186 -384.95186 1.2400373e-06 5.9804892e-07 1.7336625e-06 1.3884006e-06 -384.95186 0 Loop time of 2.21387 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 = -384.949450147 -384.951861933 -384.951861933 Force two-norm initial, final = 0.517701 1.78538e-09 Force max component initial, final = 0.488626 1.33741e-09 Final line search alpha, max atom move = 1 1.33741e-09 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8084 | 1.8084 | 1.8084 | 0.0 | 81.69 Neigh | 0.13538 | 0.13538 | 0.13538 | 0.0 | 6.11 Comm | 0.056699 | 0.056699 | 0.056699 | 0.0 | 2.56 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.017215 | 0.017215 | 0.017215 | 0.0 | 0.78 Other | | 0.196 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625406 -384.99071 -384.99071 -170.73546 32.09369 -19.310885 -524.98918 -384.99071 0 625500 -384.99238 -384.99238 -1.9178713 -15.837664 -14.363897 24.447947 -384.99238 0 625600 -384.99239 -384.99239 -1.3494361 0.97241749 -3.0663204 -1.9544054 -384.99239 0 625700 -384.99239 -384.99239 -0.61081571 -1.4561749 -1.1281811 0.75190888 -384.99239 0 625800 -384.99239 -384.99239 0.0095803092 -0.080950273 -0.0073941379 0.11708534 -384.99239 0 625900 -384.99239 -384.99239 -0.015062271 -0.013717226 0.01072177 -0.042191358 -384.99239 0 626000 -384.99239 -384.99239 0.00043877542 -0.0033583817 -0.0044932021 0.0091679101 -384.99239 0 626100 -384.99239 -384.99239 -0.00059946877 0.00093762051 0.00070189222 -0.003437919 -384.99239 0 626200 -384.99239 -384.99239 1.1184935e-06 1.7070431e-05 4.8265132e-05 -6.1980082e-05 -384.99239 0 626300 -384.99239 -384.99239 -6.7616944e-08 -7.3454705e-06 -4.1184642e-06 1.1261084e-05 -384.99239 0 626400 -384.99239 -384.99239 1.7897663e-09 3.6751033e-08 -5.6590396e-08 2.5208661e-08 -384.99239 0 626473 -384.99239 -384.99239 -2.2169414e-09 -1.9391841e-08 8.9907857e-09 3.7502308e-09 -384.99239 0 Loop time of 2.70855 on 1 procs for 1067 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 = -384.990714309 -384.992387455 -384.992387455 Force two-norm initial, final = 0.42635 1.69319e-11 Force max component initial, final = 0.404991 1.49539e-11 Final line search alpha, max atom move = 1 1.49539e-11 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2507 | 2.2507 | 2.2507 | 0.0 | 83.10 Neigh | 0.08808 | 0.08808 | 0.08808 | 0.0 | 3.25 Comm | 0.096653 | 0.096653 | 0.096653 | 0.0 | 3.57 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0012784 | 0.0012784 | 0.0012784 | 0.0 | 0.05 Other | | 0.2716 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626473 -385.01968 -385.01968 -130.26963 -22.748489 -7.5554677 -360.50495 -385.01968 0 626500 -385.02038 -385.02038 6.9843488 5.6195544 9.6101893 5.7233025 -385.02038 0 626600 -385.02044 -385.02044 0.73503897 -1.9771916 4.1800435 0.0022649789 -385.02044 0 626700 -385.02045 -385.02045 0.62310367 0.26347252 0.6197808 0.98605767 -385.02045 0 626800 -385.02045 -385.02045 -0.44216072 -0.88528332 -0.17984322 -0.26135561 -385.02045 0 626900 -385.02045 -385.02045 -0.015600048 -0.014715097 -0.012431843 -0.019653205 -385.02045 0 627000 -385.02045 -385.02045 -0.0095176978 -0.0073183589 -0.011968162 -0.009266573 -385.02045 0 627100 -385.02045 -385.02045 -0.00055647566 -0.00074350761 -7.3288792e-06 -0.00091859048 -385.02045 0 627200 -385.02045 -385.02045 -6.5260948e-05 -8.9700106e-05 -0.00010960699 3.5242537e-06 -385.02045 0 627300 -385.02045 -385.02045 2.674308e-08 1.6361898e-08 2.3829003e-08 4.0038338e-08 -385.02045 0 627309 -385.02045 -385.02045 5.7555044e-08 1.2508635e-09 4.1155054e-08 1.3025922e-07 -385.02045 0 Loop time of 2.17568 on 1 procs for 836 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.019684959 -385.020445418 -385.020445418 Force two-norm initial, final = 0.292537 1.05665e-10 Force max component initial, final = 0.278051 1.00478e-10 Final line search alpha, max atom move = 1 1.00478e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8414 | 1.8414 | 1.8414 | 0.0 | 84.64 Neigh | 0.055858 | 0.055858 | 0.055858 | 0.0 | 2.57 Comm | 0.084414 | 0.084414 | 0.084414 | 0.0 | 3.88 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.05 Other | | 0.1927 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 627309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627309 -385.0328 -385.0328 -70.547519 -77.022668 13.564717 -148.18461 -385.0328 0 627400 -385.03295 -385.03295 -0.28470349 -0.015295071 -0.56562049 -0.27319492 -385.03295 0 627500 -385.03295 -385.03295 0.61207162 0.61976275 0.58018735 0.63626476 -385.03295 0 627600 -385.03295 -385.03295 0.61877394 0.83894483 0.54057722 0.47679978 -385.03295 0 627700 -385.03295 -385.03295 0.0013662314 0.016110161 -0.0050501488 -0.0069613176 -385.03295 0 627800 -385.03295 -385.03295 0.00089180053 0.0005934652 -0.00026501531 0.0023469517 -385.03295 0 627900 -385.03295 -385.03295 -0.00021435499 -0.00022435828 -0.00021858688 -0.00020011981 -385.03295 0 628000 -385.03295 -385.03295 -4.1541545e-08 -3.8569076e-07 3.8075026e-07 -1.1968413e-07 -385.03295 0 628100 -385.03295 -385.03295 -7.0398863e-08 -5.5838872e-08 -7.5301765e-08 -8.0055951e-08 -385.03295 0 628121 -385.03295 -385.03295 4.9962641e-09 4.2108415e-08 2.0881926e-08 -4.8001549e-08 -385.03295 0 Loop time of 2.04272 on 1 procs for 812 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 = -385.032800983 -385.032952439 -385.032952439 Force two-norm initial, final = 0.134898 5.46654e-11 Force max component initial, final = 0.114278 3.70186e-11 Final line search alpha, max atom move = 1 3.70186e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8172 | 1.8172 | 1.8172 | 0.0 | 88.96 Neigh | 0.029122 | 0.029122 | 0.029122 | 0.0 | 1.43 Comm | 0.029226 | 0.029226 | 0.029226 | 0.0 | 1.43 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.032888 | 0.032888 | 0.032888 | 0.0 | 1.61 Other | | 0.1341 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 628121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628121 -385.02906 -385.02906 -4.3045454 -127.83329 37.949647 76.970006 -385.02906 0 628200 -385.02913 -385.02913 -1.2916302 3.5819258 -4.4456958 -3.0111206 -385.02913 0 628300 -385.02913 -385.02913 0.29920282 0.12321177 0.7917815 -0.01738482 -385.02913 0 628400 -385.02913 -385.02913 -0.21633824 -0.2014485 -0.23692499 -0.21064124 -385.02913 0 628500 -385.02913 -385.02913 -0.0046038341 0.11936825 -0.053941146 -0.07923861 -385.02913 0 628600 -385.02913 -385.02913 0.0017692211 0.002224421 0.00121256 0.0018706823 -385.02913 0 628606 -385.02913 -385.02913 0.0028039482 0.0039489356 0.0021000247 0.0023628843 -385.02913 0 Loop time of 1.23556 on 1 procs for 485 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 = -385.02906366 -385.029132542 -385.029132542 Force two-norm initial, final = 0.121529 3.9112e-06 Force max component initial, final = 0.0985757 3.04557e-06 Final line search alpha, max atom move = 1 3.04557e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0991 | 1.0991 | 1.0991 | 0.0 | 88.96 Neigh | 0.02846 | 0.02846 | 0.02846 | 0.0 | 2.30 Comm | 0.017845 | 0.017845 | 0.017845 | 0.0 | 1.44 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.05 Other | | 0.08943 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 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 : 628606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628606 -385.01036 -385.01036 53.223618 -169.66374 61.604749 267.72984 -385.01036 0 628700 -385.01082 -385.01082 2.6471606 12.036691 -7.8657225 3.7705137 -385.01082 0 628800 -385.01082 -385.01082 0.38977652 0.99366943 -0.1254674 0.30112754 -385.01082 0 628900 -385.01082 -385.01082 0.23569475 0.076491006 0.46903762 0.16155562 -385.01082 0 629000 -385.01082 -385.01082 0.002221661 0.0034076578 0.0025905966 0.00066672853 -385.01082 0 629100 -385.01082 -385.01082 0.00014254886 0.00027501357 0.0006836342 -0.0005310012 -385.01082 0 629200 -385.01082 -385.01082 1.7127848e-06 9.8690679e-06 3.0722624e-06 -7.8029758e-06 -385.01082 0 629300 -385.01082 -385.01082 2.4451755e-09 -2.1624859e-09 5.4989457e-09 3.9990668e-09 -385.01082 0 629353 -385.01082 -385.01082 -2.9026414e-09 -2.5099809e-09 -5.9445516e-09 -2.5339155e-10 -385.01082 0 Loop time of 1.95095 on 1 procs for 747 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 = -385.010355976 -385.01082434 -385.01082434 Force two-norm initial, final = 0.259024 5.70616e-12 Force max component initial, final = 0.206453 4.58385e-12 Final line search alpha, max atom move = 1 4.58385e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6964 | 1.6964 | 1.6964 | 0.0 | 86.95 Neigh | 0.054658 | 0.054658 | 0.054658 | 0.0 | 2.80 Comm | 0.040478 | 0.040478 | 0.040478 | 0.0 | 2.07 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.05 Other | | 0.1583 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 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 : 629353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629353 -384.98062 -384.98062 95.842568 -197.13255 83.839214 400.82104 -384.98062 0 629400 -384.98156 -384.98156 -3.8928785 -8.0401472 7.4925492 -11.131038 -384.98156 0 629500 -384.98159 -384.98159 -0.70127934 -0.020664594 -0.79108377 -1.2920896 -384.98159 0 629600 -384.98159 -384.98159 -0.87737824 -0.69734109 -1.0402865 -0.89450716 -384.98159 0 629700 -384.98159 -384.98159 0.20462804 0.35091122 -0.21175786 0.47473076 -384.98159 0 629800 -384.98159 -384.98159 -0.061823263 -0.11426705 -0.088553805 0.017351068 -384.98159 0 629900 -384.98159 -384.98159 -0.00027541512 -3.9503371e-05 -0.002106819 0.0013200771 -384.98159 0 630000 -384.98159 -384.98159 8.6906812e-05 1.1214203e-05 -3.2040374e-05 0.00028154661 -384.98159 0 630100 -384.98159 -384.98159 -1.7696729e-06 -1.7556726e-05 -1.9083668e-05 3.1331376e-05 -384.98159 0 630189 -384.98159 -384.98159 -1.0000791e-09 4.8688577e-09 -9.469984e-10 -6.9220967e-09 -384.98159 0 Loop time of 2.135 on 1 procs for 836 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 = -384.980615043 -384.981593027 -384.981593027 Force two-norm initial, final = 0.366648 1.90685e-11 Force max component initial, final = 0.309098 5.33709e-12 Final line search alpha, max atom move = 1 5.33709e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7434 | 1.7434 | 1.7434 | 0.0 | 81.66 Neigh | 0.092174 | 0.092174 | 0.092174 | 0.0 | 4.32 Comm | 0.043426 | 0.043426 | 0.043426 | 0.0 | 2.03 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.05 Other | | 0.2547 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630189 -384.94421 -384.94421 117.76979 -211.96974 97.264579 468.01453 -384.94421 0 630200 -384.94537 -384.94537 -4.9575711 -1.0053946 -25.88089 12.013571 -384.94537 0 630300 -384.94557 -384.94557 -0.95044696 -1.3485565 -1.4144132 -0.088371168 -384.94557 0 630400 -384.94557 -384.94557 -0.60380988 -1.1397549 -0.0032642057 -0.66841054 -384.94557 0 630500 -384.94557 -384.94557 -0.49867442 -0.13784769 -0.83352488 -0.52465069 -384.94557 0 630600 -384.94557 -384.94557 0.13040058 0.20989642 0.15166907 0.029636253 -384.94557 0 630700 -384.94557 -384.94557 0.093254512 0.1833313 0.062887104 0.03354513 -384.94557 0 630800 -384.94557 -384.94557 -0.010624523 -0.033916859 0.0031598951 -0.0011166067 -384.94557 0 630900 -384.94557 -384.94557 9.0908118e-05 -6.1525684e-05 0.00061382343 -0.00027957339 -384.94557 0 631000 -384.94557 -384.94557 2.6784101e-05 5.1236325e-05 -1.7754261e-06 3.0891405e-05 -384.94557 0 631100 -384.94557 -384.94557 -4.0334351e-07 -5.7742541e-07 -3.6895459e-07 -2.6365054e-07 -384.94557 0 631187 -384.94557 -384.94557 -1.0629381e-08 -7.8801924e-09 -1.046891e-08 -1.353904e-08 -384.94557 0 Loop time of 2.50437 on 1 procs for 998 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 = -384.944214783 -384.945568111 -384.945568111 Force two-norm initial, final = 0.423444 1.67001e-11 Force max component initial, final = 0.360947 1.04399e-11 Final line search alpha, max atom move = 1 1.04399e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1983 | 2.1983 | 2.1983 | 0.0 | 87.78 Neigh | 0.027023 | 0.027023 | 0.027023 | 0.0 | 1.08 Comm | 0.061114 | 0.061114 | 0.061114 | 0.0 | 2.44 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.05 Other | | 0.2165 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 631187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631187 -384.90517 -384.90517 130.22299 -203.3793 101.79214 492.25614 -384.90517 0 631200 -384.90644 -384.90644 -13.01242 34.419842 -18.483232 -54.97387 -384.90644 0 631300 -384.90664 -384.90664 0.21706873 0.034675306 0.36658066 0.24995022 -384.90664 0 631400 -384.90664 -384.90664 -0.25578594 -0.13361076 -0.13357283 -0.50017423 -384.90664 0 631500 -384.90664 -384.90664 -0.077856727 -0.041289195 -0.20348856 0.011207577 -384.90664 0 631600 -384.90664 -384.90664 -0.054007791 -0.10788475 -0.048595505 -0.0055431167 -384.90664 0 631700 -384.90664 -384.90664 -0.0043198687 -0.0062467066 -0.0070938838 0.00038098431 -384.90664 0 631800 -384.90664 -384.90664 -0.0011306744 -0.001697762 -0.0016211483 -7.3112748e-05 -384.90664 0 631900 -384.90664 -384.90664 -0.00084752027 -0.0007953772 -0.00077088014 -0.00097630347 -384.90664 0 631904 -384.90664 -384.90664 -0.001683542 -0.0020626513 -0.0018143668 -0.0011736079 -384.90664 0 Loop time of 1.88937 on 1 procs for 717 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.905170606 -384.906642475 -384.906642475 Force two-norm initial, final = 0.440262 2.3318e-06 Force max component initial, final = 0.37969 1.59159e-06 Final line search alpha, max atom move = 1 1.59159e-06 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5547 | 1.5547 | 1.5547 | 0.0 | 82.29 Neigh | 0.062233 | 0.062233 | 0.062233 | 0.0 | 3.29 Comm | 0.051622 | 0.051622 | 0.051622 | 0.0 | 2.73 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.05 Other | | 0.2197 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 631904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631904 -384.86676 -384.86676 143.80307 -157.93897 99.956131 489.39204 -384.86676 0 632000 -384.86815 -384.86815 26.78614 62.077693 5.2958411 12.984885 -384.86815 0 632100 -384.86816 -384.86816 0.63133236 -0.17963475 1.0864488 0.98718307 -384.86816 0 632200 -384.86816 -384.86816 -0.084324675 -0.092100701 -0.29514571 0.13427239 -384.86816 0 632300 -384.86816 -384.86816 0.014889053 0.0018837905 0.030818999 0.01196437 -384.86816 0 632328 -384.86816 -384.86816 -0.01279787 -0.01318849 -0.012636793 -0.012568326 -384.86816 0 Loop time of 1.14678 on 1 procs for 424 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 = -384.86676111 -384.86816262 -384.86816262 Force two-norm initial, final = 0.425636 1.71521e-05 Force max component initial, final = 0.377528 1.01775e-05 Final line search alpha, max atom move = 1 1.01775e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87356 | 0.87356 | 0.87356 | 0.0 | 76.17 Neigh | 0.081808 | 0.081808 | 0.081808 | 0.0 | 7.13 Comm | 0.029794 | 0.029794 | 0.029794 | 0.0 | 2.60 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.05 Other | | 0.161 | | | 14.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 63 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 : 632328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632328 -384.83171 -384.83171 156.16627 -90.330932 90.769933 468.0598 -384.83171 0 632400 -384.83292 -384.83292 3.7395595 11.247143 1.8512518 -1.879716 -384.83292 0 632500 -384.83294 -384.83294 -0.026056838 -1.7375516 -2.2532539 3.912635 -384.83294 0 632600 -384.83294 -384.83294 -0.31052147 0.17058846 -0.69056539 -0.41158748 -384.83294 0 632700 -384.83294 -384.83294 -0.10006741 0.1172637 -0.1906532 -0.22681273 -384.83294 0 632800 -384.83294 -384.83294 -0.012173549 -0.01250919 -0.02537326 0.0013618036 -384.83294 0 632900 -384.83294 -384.83294 -0.00032404873 5.8479486e-07 -0.00036286157 -0.00060986942 -384.83294 0 633000 -384.83294 -384.83294 -0.00071939045 0.00064320752 -0.00040606059 -0.0023953183 -384.83294 0 633100 -384.83294 -384.83294 5.2256388e-08 -8.4678574e-06 1.0235241e-05 -1.6106146e-06 -384.83294 0 633147 -384.83294 -384.83294 4.2814217e-10 4.6718653e-09 5.6730501e-09 -9.0604889e-09 -384.83294 0 Loop time of 1.51313 on 1 procs for 819 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 = -384.83171186 -384.832935428 -384.832935428 Force two-norm initial, final = 0.393815 4.02902e-11 Force max component initial, final = 0.361125 8.52142e-12 Final line search alpha, max atom move = 1 8.52142e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2347 | 1.2347 | 1.2347 | 0.0 | 81.60 Neigh | 0.081431 | 0.081431 | 0.081431 | 0.0 | 5.38 Comm | 0.051197 | 0.051197 | 0.051197 | 0.0 | 3.38 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.06 Other | | 0.1446 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633147 -384.80222 -384.80222 163.82958 -21.272892 81.663707 431.09793 -384.80222 0 633200 -384.80312 -384.80312 -31.203769 -38.276725 -40.87868 -14.455901 -384.80312 0 633300 -384.80314 -384.80314 -3.910733 -11.002662 -8.1223123 7.3927756 -384.80314 0 633400 -384.80314 -384.80314 -2.656888 -5.4723747 -4.4493561 1.9510668 -384.80314 0 633500 -384.80314 -384.80314 0.89946745 0.55615644 0.65062175 1.4916241 -384.80314 0 633600 -384.80315 -384.80315 0.41104566 0.66654681 0.31085363 0.25573653 -384.80315 0 633700 -384.80315 -384.80315 0.025178019 0.058426897 0.007920923 0.0091862379 -384.80315 0 633800 -384.80315 -384.80315 0.0016709109 0.0058679917 0.00084981534 -0.0017050744 -384.80315 0 633900 -384.80315 -384.80315 -1.8051815e-05 -0.0003725013 0.00013970474 0.00017864111 -384.80315 0 634000 -384.80315 -384.80315 4.4452783e-06 2.7803696e-05 -1.6743943e-05 2.276082e-06 -384.80315 0 634100 -384.80315 -384.80315 -4.8922042e-06 -3.3593227e-06 -4.7063943e-06 -6.6108955e-06 -384.80315 0 634181 -384.80315 -384.80315 -1.3701025e-08 2.6473066e-09 -2.8038161e-08 -1.5712222e-08 -384.80315 0 Loop time of 2.27331 on 1 procs for 1034 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.802216407 -384.803145375 -384.803145375 Force two-norm initial, final = 0.355016 3.19101e-11 Force max component initial, final = 0.332664 2.16397e-11 Final line search alpha, max atom move = 1 2.16397e-11 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8453 | 1.8453 | 1.8453 | 0.0 | 81.17 Neigh | 0.15517 | 0.15517 | 0.15517 | 0.0 | 6.83 Comm | 0.054645 | 0.054645 | 0.054645 | 0.0 | 2.40 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.05 Other | | 0.2169 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 Neighbor list builds = 188 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634181 -384.77978 -384.77978 148.58637 17.92072 67.132401 360.706 -384.77978 0 634200 -384.78031 -384.78031 -35.528353 -8.2082391 -83.297252 -15.079567 -384.78031 0 634300 -384.78038 -384.78038 1.3421161 2.4482735 -1.4921293 3.070204 -384.78038 0 634400 -384.78038 -384.78038 0.28608109 0.6864879 -0.053250704 0.22500608 -384.78038 0 634500 -384.78038 -384.78038 0.52783688 1.0011015 0.80473125 -0.22232216 -384.78038 0 634600 -384.78038 -384.78038 0.17937684 0.33031128 0.1385993 0.069219928 -384.78038 0 634700 -384.78038 -384.78038 0.033560006 0.021540709 0.00062415127 0.078515158 -384.78038 0 634800 -384.78038 -384.78038 0.14382329 0.023291305 0.29402217 0.11415639 -384.78038 0 634884 -384.78038 -384.78038 0.0036933539 0.016088215 0.021434917 -0.02644307 -384.78038 0 Loop time of 1.24418 on 1 procs for 703 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 = -384.779782459 -384.78037582 -384.78037582 Force two-norm initial, final = 0.29512 4.599e-05 Force max component initial, final = 0.27839 2.0408e-05 Final line search alpha, max atom move = 1 2.0408e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0311 | 1.0311 | 1.0311 | 0.0 | 82.87 Neigh | 0.043671 | 0.043671 | 0.043671 | 0.0 | 3.51 Comm | 0.038878 | 0.038878 | 0.038878 | 0.0 | 3.12 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.07 Other | | 0.1296 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634884 -384.76527 -384.76527 109.67056 24.900857 45.913101 258.19773 -384.76527 0 634900 -384.7655 -384.7655 20.325343 11.07886 22.14958 27.747589 -384.7655 0 635000 -384.76554 -384.76554 -0.76042614 -1.6245318 -0.46243607 -0.19431059 -384.76554 0 635100 -384.76554 -384.76554 -0.27007527 -0.10381794 -0.29415466 -0.4122532 -384.76554 0 635200 -384.76554 -384.76554 0.057411362 0.034980069 0.057518417 0.079735599 -384.76554 0 635300 -384.76554 -384.76554 6.4763129e-06 0.0002394335 7.0104415e-05 -0.00029010898 -384.76554 0 635400 -384.76554 -384.76554 7.9349679e-07 -1.6240432e-07 4.5402004e-07 2.0888747e-06 -384.76554 0 635463 -384.76554 -384.76554 1.0931457e-08 3.2589481e-08 3.3892647e-08 -3.3687758e-08 -384.76554 0 Loop time of 0.913783 on 1 procs for 579 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 = -384.765265145 -384.765540637 -384.765540637 Force two-norm initial, final = 0.210085 4.48921e-11 Force max component initial, final = 0.199306 2.61658e-11 Final line search alpha, max atom move = 1 2.61658e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76602 | 0.76602 | 0.76602 | 0.0 | 83.83 Neigh | 0.017224 | 0.017224 | 0.017224 | 0.0 | 1.88 Comm | 0.047302 | 0.047302 | 0.047302 | 0.0 | 5.18 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.07 Other | | 0.08248 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 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 : 635463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635463 -384.75882 -384.75882 63.432757 22.470085 22.498791 145.32939 -384.75882 0 635500 -384.75889 -384.75889 -10.411349 -15.733232 -9.4749969 -6.0258164 -384.75889 0 635600 -384.75889 -384.75889 0.4217644 0.52598037 0.13167186 0.60764096 -384.75889 0 635700 -384.75889 -384.75889 0.12013266 0.024773551 0.41687668 -0.081252247 -384.75889 0 635800 -384.75889 -384.75889 -0.28577727 0.097305457 -0.41357378 -0.5410635 -384.75889 0 635900 -384.75889 -384.75889 -0.045834511 -0.012134627 -0.077569154 -0.047799751 -384.75889 0 636000 -384.75889 -384.75889 -0.0092461867 -0.020494665 -0.006755007 -0.00048888851 -384.75889 0 636100 -384.75889 -384.75889 -0.0017284866 -0.0012643646 0.00038362892 -0.004304724 -384.75889 0 636200 -384.75889 -384.75889 -1.1923538e-05 -0.00013977527 4.1800558e-06 9.9824598e-05 -384.75889 0 636300 -384.75889 -384.75889 -1.0321151e-05 -1.1714778e-05 -1.0874372e-05 -8.3743025e-06 -384.75889 0 636400 -384.75889 -384.75889 -6.6370609e-08 -2.1962364e-07 -3.6179085e-08 5.6690898e-08 -384.75889 0 636498 -384.75889 -384.75889 -7.4883253e-10 -9.1151593e-10 -4.4411326e-09 3.1061509e-09 -384.75889 0 Loop time of 1.79889 on 1 procs for 1035 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 = -384.758822002 -384.758892589 -384.758892589 Force two-norm initial, final = 0.117132 5.72862e-12 Force max component initial, final = 0.112195 3.42887e-12 Final line search alpha, max atom move = 1 3.42887e-12 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4853 | 1.4853 | 1.4853 | 0.0 | 82.57 Neigh | 0.060706 | 0.060706 | 0.060706 | 0.0 | 3.37 Comm | 0.061217 | 0.061217 | 0.061217 | 0.0 | 3.40 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0011542 | 0.0011542 | 0.0011542 | 0.0 | 0.06 Other | | 0.1903 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636498 -384.76038 -384.76038 14.916323 19.938966 -1.2171072 26.027109 -384.76038 0 636500 -384.76038 -384.76038 -1.3314628 -3.614088 17.134261 -17.514562 -384.76038 0 636600 -384.76039 -384.76039 -0.10939399 -0.10400583 -0.26627029 0.042094148 -384.76039 0 636700 -384.76039 -384.76039 0.21862569 0.34034478 0.29333366 0.022198624 -384.76039 0 636800 -384.76039 -384.76039 0.033393117 0.029297938 -0.0034538922 0.074335305 -384.76039 0 636897 -384.76039 -384.76039 -1.7354673e-07 -0.0014553568 0.0013219906 0.00013284559 -384.76039 0 Loop time of 0.392514 on 1 procs for 399 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 = -384.760375854 -384.760391679 -384.760391679 Force two-norm initial, final = 0.0294945 3.18391e-06 Force max component initial, final = 0.0200944 1.12362e-06 Final line search alpha, max atom move = 1 1.12362e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34466 | 0.34466 | 0.34466 | 0.0 | 87.81 Neigh | 0.0025108 | 0.0025108 | 0.0025108 | 0.0 | 0.64 Comm | 0.010887 | 0.010887 | 0.010887 | 0.0 | 2.77 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.09 Other | | 0.03403 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 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 : 636897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636897 -384.76986 -384.76986 -37.012885 7.4270761 -22.728897 -95.736833 -384.76986 0 636900 -384.76989 -384.76989 66.831295 -82.530114 54.470243 228.55375 -384.76989 0 637000 -384.76998 -384.76998 -3.1739489 -2.4593492 -1.5827732 -5.4797243 -384.76998 0 637100 -384.76998 -384.76998 -0.19307792 -0.59198073 0.31249778 -0.2997508 -384.76998 0 637200 -384.76998 -384.76998 -0.026869382 -0.030378836 -0.060234548 0.01000524 -384.76998 0 637300 -384.76998 -384.76998 -1.4450165e-05 -0.00053816804 -0.0018174821 0.0023122997 -384.76998 0 637400 -384.76998 -384.76998 -2.5772688e-05 -5.0182429e-05 -4.5778463e-05 1.864283e-05 -384.76998 0 637408 -384.76998 -384.76998 3.7179881e-05 4.7826168e-05 3.0135795e-05 3.3577681e-05 -384.76998 0 Loop time of 0.666927 on 1 procs for 511 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 = -384.769859471 -384.769982849 -384.769982849 Force two-norm initial, final = 0.0866066 6.49173e-08 Force max component initial, final = 0.0739153 3.69231e-08 Final line search alpha, max atom move = 1 3.69231e-08 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56792 | 0.56792 | 0.56792 | 0.0 | 85.16 Neigh | 0.0064025 | 0.0064025 | 0.0064025 | 0.0 | 0.96 Comm | 0.015648 | 0.015648 | 0.015648 | 0.0 | 2.35 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.08 Other | | 0.07631 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 637408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637408 -384.78705 -384.78705 -85.251323 -2.7348936 -39.893992 -213.12508 -384.78705 0 637500 -384.78742 -384.78742 16.868138 12.63842 11.533817 26.432176 -384.78742 0 637600 -384.78743 -384.78743 1.0231884 1.1321124 1.3901879 0.54726485 -384.78743 0 637700 -384.78743 -384.78743 0.26417532 0.044101343 0.5930633 0.15536131 -384.78743 0 637800 -384.78743 -384.78743 0.0085393433 0.0010714782 0.012259988 0.012286564 -384.78743 0 637900 -384.78743 -384.78743 0.0042984788 0.0036747816 0.0040799405 0.0051407144 -384.78743 0 638000 -384.78743 -384.78743 -1.9576188e-05 -0.00014220232 -0.00020040428 0.00028387804 -384.78743 0 638100 -384.78743 -384.78743 -2.8721017e-06 -1.920473e-05 2.4312231e-05 -1.3723806e-05 -384.78743 0 638185 -384.78743 -384.78743 -7.5289726e-08 -7.5828693e-08 -6.5430349e-08 -8.4610136e-08 -384.78743 0 Loop time of 1.89932 on 1 procs for 777 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 = -384.787051868 -384.787427384 -384.787427384 Force two-norm initial, final = 0.180748 1.09816e-10 Force max component initial, final = 0.164539 6.53223e-11 Final line search alpha, max atom move = 1 6.53223e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6124 | 1.6124 | 1.6124 | 0.0 | 84.89 Neigh | 0.028524 | 0.028524 | 0.028524 | 0.0 | 1.50 Comm | 0.067252 | 0.067252 | 0.067252 | 0.0 | 3.54 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.05 Other | | 0.1901 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638185 -384.81136 -384.81136 -118.39422 15.586969 -53.04995 -317.71969 -384.81136 0 638200 -384.812 -384.812 3.7522886 36.189282 -61.846041 36.913625 -384.812 0 638300 -384.81207 -384.81207 2.9773002 2.555944 2.497051 3.8789056 -384.81207 0 638400 -384.81207 -384.81207 0.22259184 -1.0514847 0.8908951 0.82836513 -384.81207 0 638500 -384.81207 -384.81207 0.02440082 0.090094424 -0.038626904 0.021734939 -384.81207 0 638600 -384.81207 -384.81207 -0.00027915766 -0.0028963578 0.0014669873 0.0005918975 -384.81207 0 638700 -384.81207 -384.81207 0.00010768858 0.00030380346 -0.00019252063 0.0002117829 -384.81207 0 638772 -384.81207 -384.81207 -1.4481337e-07 -6.9906576e-07 -2.6099453e-07 5.2562018e-07 -384.81207 0 Loop time of 1.34346 on 1 procs for 587 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 = -384.811355719 -384.812073051 -384.812073051 Force two-norm initial, final = 0.265402 1.08029e-09 Force max component initial, final = 0.245263 5.39546e-10 Final line search alpha, max atom move = 1 5.39546e-10 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1608 | 1.1608 | 1.1608 | 0.0 | 86.40 Neigh | 0.023759 | 0.023759 | 0.023759 | 0.0 | 1.77 Comm | 0.032178 | 0.032178 | 0.032178 | 0.0 | 2.40 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.05 Other | | 0.126 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 638772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638772 -384.84174 -384.84174 -131.20039 61.972925 -63.666294 -391.9078 -384.84174 0 638800 -384.84272 -384.84272 -3.0405674 8.2371874 0.46943262 -17.828322 -384.84272 0 638900 -384.84278 -384.84278 -1.6584142 -0.17041756 -1.9022963 -2.9025287 -384.84278 0 639000 -384.84278 -384.84278 -0.51828547 -1.051658 -0.80976547 0.30656704 -384.84278 0 639100 -384.84278 -384.84278 -0.7048214 -0.36205485 -1.3411212 -0.41128813 -384.84278 0 639200 -384.84278 -384.84278 -0.13454564 -0.21720808 0.0050477781 -0.19147663 -384.84278 0 639300 -384.84278 -384.84278 -0.063015294 -0.057992128 -0.14092549 0.0098717294 -384.84278 0 639313 -384.84278 -384.84278 0.0085241575 0.0024202072 0.0080036586 0.015148607 -384.84278 0 Loop time of 1.18499 on 1 procs for 541 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 = -384.841743989 -384.842783334 -384.842783334 Force two-norm initial, final = 0.328632 1.76548e-05 Force max component initial, final = 0.302489 1.16934e-05 Final line search alpha, max atom move = 1 1.16934e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92447 | 0.92447 | 0.92447 | 0.0 | 78.02 Neigh | 0.10758 | 0.10758 | 0.10758 | 0.0 | 9.08 Comm | 0.045948 | 0.045948 | 0.045948 | 0.0 | 3.88 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.05 Other | | 0.1063 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 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 : 639313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639313 -384.87663 -384.87663 -133.42686 118.06029 -73.403512 -444.93735 -384.87663 0 639400 -384.87795 -384.87795 11.102782 29.060521 5.6703042 -1.4224787 -384.87795 0 639500 -384.87796 -384.87796 4.9613769 2.6922606 6.5816579 5.6102122 -384.87796 0 639600 -384.87796 -384.87796 0.57104002 0.34399903 1.6687195 -0.2995985 -384.87796 0 639700 -384.87796 -384.87796 0.46303303 0.088448601 1.1426342 0.15801629 -384.87796 0 639800 -384.87796 -384.87796 0.040244388 0.01827897 0.068142518 0.034311677 -384.87796 0 639900 -384.87796 -384.87796 0.0076063819 0.020955752 0.0075189896 -0.0056555957 -384.87796 0 640000 -384.87796 -384.87796 0.0058258335 0.01064661 -0.00093113362 0.0077620242 -384.87796 0 640100 -384.87796 -384.87796 -7.6655488e-05 -6.8591859e-06 -0.00014365641 -7.9450866e-05 -384.87796 0 640200 -384.87796 -384.87796 -1.2477445e-07 1.6915263e-06 -1.7894414e-06 -2.7640828e-07 -384.87796 0 640217 -384.87796 -384.87796 1.8301448e-06 1.4901101e-06 2.3791542e-06 1.6211702e-06 -384.87796 0 Loop time of 1.64713 on 1 procs for 904 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 = -384.8766254 -384.877961472 -384.877961472 Force two-norm initial, final = 0.379391 2.54364e-09 Force max component initial, final = 0.343368 1.83579e-09 Final line search alpha, max atom move = 1 1.83579e-09 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3894 | 1.3894 | 1.3894 | 0.0 | 84.35 Neigh | 0.089205 | 0.089205 | 0.089205 | 0.0 | 5.42 Comm | 0.044606 | 0.044606 | 0.044606 | 0.0 | 2.71 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.06 Other | | 0.1227 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640217 -384.91389 -384.91389 -130.28582 160.98684 -81.032418 -470.81188 -384.91389 0 640300 -384.91534 -384.91534 5.4432923 9.936197 4.9208161 1.4728637 -384.91534 0 640400 -384.91537 -384.91537 1.1855767 3.1724804 1.0883837 -0.70413407 -384.91537 0 640500 -384.91537 -384.91537 0.78390958 -0.9614143 1.3538963 1.9592467 -384.91537 0 640600 -384.91537 -384.91537 -0.072118513 -0.06319343 -0.075200488 -0.077961622 -384.91537 0 640700 -384.91537 -384.91537 -0.078082169 -0.085779888 -0.10124865 -0.04721797 -384.91537 0 640800 -384.91537 -384.91537 0.0001856339 0.00059022385 9.6738566e-05 -0.00013006072 -384.91537 0 640900 -384.91537 -384.91537 0.0003881831 0.00074333709 -0.0014025177 0.0018237299 -384.91537 0 641000 -384.91537 -384.91537 4.8491119e-08 9.2372817e-08 6.7581228e-08 -1.4480687e-08 -384.91537 0 641089 -384.91537 -384.91537 -2.556903e-09 -1.4153919e-09 -2.4099732e-09 -3.8453438e-09 -384.91537 0 Loop time of 1.52618 on 1 procs for 872 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 = -384.913894945 -384.915371712 -384.915371712 Force two-norm initial, final = 0.408661 5.23031e-12 Force max component initial, final = 0.363274 2.96755e-12 Final line search alpha, max atom move = 1 2.96755e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3088 | 1.3088 | 1.3088 | 0.0 | 85.76 Neigh | 0.037227 | 0.037227 | 0.037227 | 0.0 | 2.44 Comm | 0.047589 | 0.047589 | 0.047589 | 0.0 | 3.12 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.06 Other | | 0.1314 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 73 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641089 -384.95046 -384.95046 -119.21049 182.16025 -84.999237 -454.79248 -384.95046 0 641100 -384.95152 -384.95152 168.55026 319.40376 -12.401689 198.64871 -384.95152 0 641200 -384.95182 -384.95182 -0.30274482 1.7839012 -1.5711302 -1.1210054 -384.95182 0 641300 -384.95182 -384.95182 -0.45164477 -1.0630786 0.38697774 -0.67883347 -384.95182 0 641400 -384.95182 -384.95182 0.15635344 0.33514964 0.68687848 -0.5529678 -384.95182 0 641500 -384.95182 -384.95182 0.0013951871 0.021705741 0.014243047 -0.031763226 -384.95182 0 641600 -384.95182 -384.95182 0.0044080656 0.010844554 0.022699902 -0.020320259 -384.95182 0 641700 -384.95182 -384.95182 0.01246447 -0.008715292 0.017812812 0.028295889 -384.95182 0 641800 -384.95182 -384.95182 -0.00024463047 0.00049921551 -0.00048285405 -0.00075025287 -384.95182 0 641900 -384.95182 -384.95182 -0.0012758833 -0.00044313301 -0.0023075491 -0.0010769678 -384.95182 0 642000 -384.95182 -384.95182 -4.3291671e-05 -0.00027330638 -0.00022632927 0.00036976064 -384.95182 0 642100 -384.95182 -384.95182 -2.5693925e-05 -2.5803435e-05 -1.9337368e-05 -3.1940973e-05 -384.95182 0 642200 -384.95182 -384.95182 7.9142793e-07 8.7010242e-07 2.0939056e-06 -5.8972424e-07 -384.95182 0 642218 -384.95182 -384.95182 -5.2143677e-07 -6.729872e-07 -5.2990472e-07 -3.614184e-07 -384.95182 0 Loop time of 2.19236 on 1 procs for 1129 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 = -384.950461204 -384.951821196 -384.951821196 Force two-norm initial, final = 0.401482 7.3119e-10 Force max component initial, final = 0.350857 5.18972e-10 Final line search alpha, max atom move = 1 5.18972e-10 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9098 | 1.9098 | 1.9098 | 0.0 | 87.11 Neigh | 0.048381 | 0.048381 | 0.048381 | 0.0 | 2.21 Comm | 0.068495 | 0.068495 | 0.068495 | 0.0 | 3.12 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.001204 | 0.001204 | 0.001204 | 0.0 | 0.05 Other | | 0.1643 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642218 -384.9822 -384.9822 -91.15868 190.94912 -78.604378 -385.82078 -384.9822 0 642300 -384.98316 -384.98316 5.0965607 -9.1580192 13.877111 10.57059 -384.98316 0 642400 -384.98319 -384.98319 -0.064358062 -9.1596851 3.0879839 5.8786271 -384.98319 0 642500 -384.98319 -384.98319 -0.53836203 -2.9222588 0.85614201 0.45103075 -384.98319 0 642600 -384.98319 -384.98319 -0.17544311 -0.16901212 -0.3390188 -0.018298416 -384.98319 0 642700 -384.98319 -384.98319 -0.00023246534 0.0022529502 -0.0047037596 0.0017534133 -384.98319 0 642779 -384.98319 -384.98319 0.00035517781 0.00030154615 0.00033396163 0.00043002566 -384.98319 0 Loop time of 0.934351 on 1 procs for 561 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 = -384.982196988 -384.983194752 -384.983194752 Force two-norm initial, final = 0.351895 5.44043e-07 Force max component initial, final = 0.297602 3.31759e-07 Final line search alpha, max atom move = 1 3.31759e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76982 | 0.76982 | 0.76982 | 0.0 | 82.39 Neigh | 0.052194 | 0.052194 | 0.052194 | 0.0 | 5.59 Comm | 0.031437 | 0.031437 | 0.031437 | 0.0 | 3.36 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.06 Other | | 0.08023 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 89 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642779 -385.00445 -385.00445 -50.392788 179.81996 -68.753102 -262.24522 -385.00445 0 642800 -385.00486 -385.00486 -3.7630519 -1.8707207 -6.2379716 -3.1804634 -385.00486 0 642900 -385.00491 -385.00491 -1.2671509 -0.88399016 -2.7877029 -0.12975975 -385.00491 0 643000 -385.00491 -385.00491 -0.28697331 -1.0847327 0.3654818 -0.14166904 -385.00491 0 643100 -385.00491 -385.00491 0.30345882 0.28293149 0.24213557 0.38530941 -385.00491 0 643200 -385.00491 -385.00491 0.04741163 0.29823247 -0.16485963 0.0088620531 -385.00491 0 643300 -385.00491 -385.00491 0.0069943212 0.02908914 -0.0037176178 -0.0043885586 -385.00491 0 643400 -385.00491 -385.00491 0.00697966 0.056724264 -0.015491902 -0.020293383 -385.00491 0 643500 -385.00491 -385.00491 0.011628787 0.013114669 0.011463486 0.010308206 -385.00491 0 643600 -385.00491 -385.00491 -3.2129692e-06 -2.8842769e-05 3.4098837e-05 -1.4894976e-05 -385.00491 0 643700 -385.00491 -385.00491 3.2263519e-07 3.6346736e-07 5.3688421e-07 6.7554005e-08 -385.00491 0 643719 -385.00491 -385.00491 3.2075673e-08 7.6266138e-08 1.4955341e-08 5.0055389e-09 -385.00491 0 Loop time of 1.64436 on 1 procs for 940 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 = -385.004449238 -385.004908714 -385.004908714 Force two-norm initial, final = 0.259715 6.45821e-11 Force max component initial, final = 0.202258 5.88027e-11 Final line search alpha, max atom move = 1 5.88027e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3685 | 1.3685 | 1.3685 | 0.0 | 83.22 Neigh | 0.032513 | 0.032513 | 0.032513 | 0.0 | 1.98 Comm | 0.047544 | 0.047544 | 0.047544 | 0.0 | 2.89 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.0010643 | 0.0010643 | 0.0010643 | 0.0 | 0.06 Other | | 0.1945 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 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 : 643719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643719 -385.01295 -385.01295 0.50008042 146.46394 -55.08685 -89.876845 -385.01295 0 643800 -385.01302 -385.01302 -0.1344989 0.31154671 0.18778738 -0.90283079 -385.01302 0 643900 -385.01303 -385.01303 -0.22392186 -0.69252783 0.0075628915 0.013199358 -385.01303 0 644000 -385.01303 -385.01303 -0.15104191 -0.15710934 0.056322506 -0.3523389 -385.01303 0 644100 -385.01303 -385.01303 0.018040695 0.018952886 0.012143262 0.023025936 -385.01303 0 644200 -385.01303 -385.01303 0.01266865 0.01213392 0.013374252 0.012497778 -385.01303 0 644219 -385.01303 -385.01303 0.0027753948 0.0016094252 -0.0040202369 0.010736996 -385.01303 0 Loop time of 0.990053 on 1 procs for 500 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 = -385.012949446 -385.013025655 -385.013025655 Force two-norm initial, final = 0.141387 1.4691e-05 Force max component initial, final = 0.112955 8.28125e-06 Final line search alpha, max atom move = 1 8.28125e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84213 | 0.84213 | 0.84213 | 0.0 | 85.06 Neigh | 0.0049431 | 0.0049431 | 0.0049431 | 0.0 | 0.50 Comm | 0.032309 | 0.032309 | 0.032309 | 0.0 | 3.26 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.06 Other | | 0.1099 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 644219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644219 -385.00534 -385.00534 56.324943 94.639117 -41.393691 115.7294 -385.00534 0 644300 -385.00546 -385.00546 -0.55679403 1.610419 1.5722161 -4.8530171 -385.00546 0 644400 -385.00546 -385.00546 -0.049468051 -0.53521194 -0.1606277 0.54743549 -385.00546 0 644500 -385.00546 -385.00546 0.4934206 1.0645526 -0.25885024 0.67455946 -385.00546 0 644600 -385.00546 -385.00546 -0.0048232854 -0.00040809869 0.0049042377 -0.018965995 -385.00546 0 644700 -385.00546 -385.00546 -0.0029295008 -0.013683523 0.01577538 -0.01088036 -385.00546 0 644713 -385.00546 -385.00546 0.0036959477 0.0032755108 0.0049134218 0.0028989104 -385.00546 0 Loop time of 0.717113 on 1 procs for 494 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 = -385.005342346 -385.005461228 -385.005461228 Force two-norm initial, final = 0.12533 5.64813e-06 Force max component initial, final = 0.0892521 3.78979e-06 Final line search alpha, max atom move = 1 3.78979e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60308 | 0.60308 | 0.60308 | 0.0 | 84.10 Neigh | 0.0071459 | 0.0071459 | 0.0071459 | 0.0 | 1.00 Comm | 0.015838 | 0.015838 | 0.015838 | 0.0 | 2.21 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.08 Other | | 0.09038 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22458 ave 22458 max 22458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22458 Ave neighs/atom = 193.603 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 : 644713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644713 -384.98195 -384.98195 106.97894 31.631812 -27.031489 316.3365 -384.98195 0 644800 -384.98262 -384.98262 -0.94533294 -0.28128857 0.30182704 -2.8565373 -384.98262 0 644900 -384.98263 -384.98263 -0.080212572 -0.38858163 0.050450532 0.097493381 -384.98263 0 645000 -384.98263 -384.98263 0.044387459 0.041094904 0.046638886 0.045428587 -384.98263 0 645100 -384.98263 -384.98263 -0.0020602685 -0.029191183 0.044472064 -0.021461687 -384.98263 0 645200 -384.98263 -384.98263 3.4111212e-05 4.8649391e-05 2.5004076e-05 2.8680168e-05 -384.98263 0 645258 -384.98263 -384.98263 -1.0435182e-05 -2.0319272e-05 -8.2076228e-06 -2.7786524e-06 -384.98263 0 Loop time of 1.0161 on 1 procs for 545 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 = -384.981954299 -384.982626282 -384.982626282 Force two-norm initial, final = 0.261717 1.71344e-08 Force max component initial, final = 0.243977 1.56739e-08 Final line search alpha, max atom move = 1 1.56739e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90054 | 0.90054 | 0.90054 | 0.0 | 88.63 Neigh | 0.02282 | 0.02282 | 0.02282 | 0.0 | 2.25 Comm | 0.019477 | 0.019477 | 0.019477 | 0.0 | 1.92 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.07 Other | | 0.07243 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 43 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645258 -384.94566 -384.94566 147.5948 -32.420586 -13.873505 489.07851 -384.94566 0 645300 -384.94712 -384.94712 1.8631513 -3.0246703 7.9473785 0.66674574 -384.94712 0 645400 -384.94718 -384.94718 -0.13285359 -0.10706889 -0.081315185 -0.2101767 -384.94718 0 645500 -384.94718 -384.94718 0.20026587 0.4250418 -0.09276745 0.26852326 -384.94718 0 645600 -384.94718 -384.94718 -0.062710834 -0.075093456 -0.040632104 -0.072406943 -384.94718 0 645700 -384.94718 -384.94718 0.0039750118 -0.004962559 0.0084384578 0.0084491364 -384.94718 0 645800 -384.94718 -384.94718 2.6307806e-05 -0.00074016003 0.00040001873 0.00041906472 -384.94718 0 645900 -384.94718 -384.94718 -2.8159828e-05 -6.2374604e-05 -1.3513336e-05 -8.5915423e-06 -384.94718 0 646000 -384.94718 -384.94718 5.7045261e-07 3.6735027e-07 7.6724588e-07 5.7676168e-07 -384.94718 0 646099 -384.94718 -384.94718 4.5647807e-09 -4.8236466e-10 2.0803003e-08 -6.626296e-09 -384.94718 0 Loop time of 1.34227 on 1 procs for 841 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 = -384.945657274 -384.947176314 -384.947176314 Force two-norm initial, final = 0.401503 1.72896e-11 Force max component initial, final = 0.377244 1.60489e-11 Final line search alpha, max atom move = 1 1.60489e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1699 | 1.1699 | 1.1699 | 0.0 | 87.16 Neigh | 0.028965 | 0.028965 | 0.028965 | 0.0 | 2.16 Comm | 0.028142 | 0.028142 | 0.028142 | 0.0 | 2.10 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.07 Other | | 0.1141 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 646099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646099 -384.90061 -384.90061 168.60589 -95.584626 -4.8104472 606.21275 -384.90061 0 646100 -384.90073 -384.90073 -230.44862 -295.46337 -252.5495 -143.33299 -384.90073 0 646200 -384.90287 -384.90287 0.093320536 -1.0691312 0.12940134 1.2196914 -384.90287 0 646300 -384.90287 -384.90287 0.17512617 0.99208927 -1.3231657 0.85645495 -384.90287 0 646400 -384.90287 -384.90287 -0.31110297 -0.24914416 -0.38188486 -0.3022799 -384.90287 0 646500 -384.90287 -384.90287 0.016214498 -0.013748103 0.025050298 0.037341298 -384.90287 0 646600 -384.90287 -384.90287 5.009668e-05 -2.9535077e-05 -0.00039947907 0.00057930419 -384.90287 0 646700 -384.90287 -384.90287 1.2252019e-07 -7.5015878e-08 1.3262433e-07 3.0995212e-07 -384.90287 0 646736 -384.90287 -384.90287 -3.2779532e-08 1.9505769e-08 -2.5749368e-08 -9.2094997e-08 -384.90287 0 Loop time of 1.45497 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 = -384.900606599 -384.90287141 -384.90287141 Force two-norm initial, final = 0.501946 2.47668e-10 Force max component initial, final = 0.467668 7.10327e-11 Final line search alpha, max atom move = 1 7.10327e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2564 | 1.2564 | 1.2564 | 0.0 | 86.36 Neigh | 0.057855 | 0.057855 | 0.057855 | 0.0 | 3.98 Comm | 0.021807 | 0.021807 | 0.021807 | 0.0 | 1.50 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.05 Other | | 0.118 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 Neighbor list builds = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646736 -384.8507 -384.8507 173.90705 -149.55249 0.74260316 670.53104 -384.8507 0 646800 -384.85335 -384.85335 6.5217561 6.6541135 5.2232487 7.687906 -384.85335 0 646900 -384.8534 -384.8534 1.1381655 1.1741564 2.3284393 -0.088099341 -384.8534 0 647000 -384.8534 -384.8534 1.4745184 0.6005733 3.2762028 0.54677906 -384.8534 0 647100 -384.8534 -384.8534 0.098379106 0.011325712 0.23786069 0.045950918 -384.8534 0 647200 -384.8534 -384.8534 0.041603238 -0.0029185137 0.072036016 0.055692212 -384.8534 0 647300 -384.8534 -384.8534 0.0075062226 0.01226295 0.0017342702 0.0085214473 -384.8534 0 647400 -384.8534 -384.8534 0.0032515134 0.0067971296 0.0011715716 0.0017858389 -384.8534 0 647500 -384.8534 -384.8534 0.00085931092 0.0014784538 0.0002892867 0.00081019228 -384.8534 0 647600 -384.8534 -384.8534 2.0902558e-07 8.6210109e-07 3.5546364e-06 -3.7896607e-06 -384.8534 0 647700 -384.8534 -384.8534 1.2599299e-08 -1.1666252e-07 1.0846818e-07 4.5992236e-08 -384.8534 0 647743 -384.8534 -384.8534 2.0755015e-09 2.9642717e-09 1.1312108e-08 -8.0498752e-09 -384.8534 0 Loop time of 1.26935 on 1 procs for 1007 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 = -384.850700141 -384.85339629 -384.85339629 Force two-norm initial, final = 0.561462 1.76547e-11 Force max component initial, final = 0.517376 8.72973e-12 Final line search alpha, max atom move = 1 8.72973e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0986 | 1.0986 | 1.0986 | 0.0 | 86.55 Neigh | 0.04027 | 0.04027 | 0.04027 | 0.0 | 3.17 Comm | 0.029016 | 0.029016 | 0.029016 | 0.0 | 2.29 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.08 Other | | 0.1002 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647743 -384.79933 -384.79933 168.79883 -181.81992 4.8703492 683.34607 -384.79933 0 647800 -384.802 -384.802 -42.407291 -31.934758 -44.195609 -51.091505 -384.802 0 647900 -384.80207 -384.80207 -0.59543787 -0.69771142 -1.2214046 0.13280243 -384.80207 0 648000 -384.80207 -384.80207 -0.65473289 -0.55872443 -0.33448874 -1.0709855 -384.80207 0 648100 -384.80207 -384.80207 -0.10087734 0.098531152 -0.43187125 0.030708077 -384.80207 0 648161 -384.80207 -384.80207 -0.092874968 -0.10592944 -0.14754589 -0.025149575 -384.80207 0 Loop time of 0.831678 on 1 procs for 418 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 = -384.79932512 -384.802071314 -384.802071314 Force two-norm initial, final = 0.577368 0.000142228 Force max component initial, final = 0.527365 0.000113883 Final line search alpha, max atom move = 1 0.000113883 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73039 | 0.73039 | 0.73039 | 0.0 | 87.82 Neigh | 0.042752 | 0.042752 | 0.042752 | 0.0 | 5.14 Comm | 0.015853 | 0.015853 | 0.015853 | 0.0 | 1.91 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.05 Other | | 0.04214 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 78 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648161 -384.77808 -384.77808 110.9422 36.117899 -50.610484 347.31919 -384.77808 0 648200 -384.77865 -384.77865 -17.826953 -17.957438 -10.842248 -24.681172 -384.77865 0 648300 -384.77867 -384.77867 -0.43429065 -0.69988873 -0.27816724 -0.32481598 -384.77867 0 648400 -384.77867 -384.77867 -0.45752846 0.18623845 -0.61360958 -0.94521425 -384.77867 0 648500 -384.77867 -384.77867 -0.32056149 -0.52994481 -0.45007018 0.01833052 -384.77867 0 648600 -384.77867 -384.77867 -0.043491572 -0.078203044 -0.02740906 -0.024862611 -384.77867 0 648700 -384.77867 -384.77867 0.011952705 0.016705387 0.01643852 0.0027142087 -384.77867 0 648800 -384.77867 -384.77867 0.010648904 0.010385649 6.5397767e-06 0.021554522 -384.77867 0 648900 -384.77867 -384.77867 -0.012820757 -0.017698404 -0.0125904 -0.0081734669 -384.77867 0 649000 -384.77867 -384.77867 -0.00063398608 0.0026180061 -0.0034126261 -0.0011073383 -384.77867 0 649100 -384.77867 -384.77867 -8.3783941e-05 -6.3195935e-05 0.00025243322 -0.0004405891 -384.77867 0 649200 -384.77867 -384.77867 -3.2206895e-05 -2.9322912e-05 -3.9602178e-05 -2.7695595e-05 -384.77867 0 649282 -384.77867 -384.77867 -3.3042006e-08 4.1327387e-08 -1.1312848e-07 -2.732493e-08 -384.77867 0 Loop time of 1.50287 on 1 procs for 1121 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 = -384.778076898 -384.778670946 -384.778670946 Force two-norm initial, final = 0.284422 1.30053e-10 Force max component initial, final = 0.268088 8.73384e-11 Final line search alpha, max atom move = 1 8.73384e-11 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3171 | 1.3171 | 1.3171 | 0.0 | 87.64 Neigh | 0.010504 | 0.010504 | 0.010504 | 0.0 | 0.70 Comm | 0.034654 | 0.034654 | 0.034654 | 0.0 | 2.31 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.02 Modify | 0.0011754 | 0.0011754 | 0.0011754 | 0.0 | 0.08 Other | | 0.1391 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 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 : 649282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649282 -384.72449 -384.72449 184.28684 -166.51554 9.1764532 710.19962 -384.72449 0 649300 -384.72704 -384.72704 -16.792495 -76.186837 18.976587 6.8327658 -384.72704 0 649400 -384.7273 -384.7273 -2.6320975 15.986755 -13.534362 -10.348686 -384.7273 0 649500 -384.72731 -384.72731 -1.1238772 -1.273814 -0.76424199 -1.3335757 -384.72731 0 649600 -384.72731 -384.72731 0.38526698 0.67080637 -0.18764326 0.67263783 -384.72731 0 649700 -384.72731 -384.72731 -0.018760112 0.10208732 -0.0055945001 -0.15277316 -384.72731 0 649800 -384.72731 -384.72731 0.0057385415 -0.026489152 0.02593783 0.017766947 -384.72731 0 649900 -384.72731 -384.72731 0.00088031592 0.010148911 -0.00065194122 -0.0068560215 -384.72731 0 650000 -384.72731 -384.72731 1.8406369e-06 7.7052854e-06 -2.0299342e-06 -1.5344044e-07 -384.72731 0 650100 -384.72731 -384.72731 -1.3748804e-06 -1.3129027e-06 -1.5976505e-06 -1.2140881e-06 -384.72731 0 650189 -384.72731 -384.72731 4.0586622e-10 -3.308375e-09 -2.5932e-09 7.1191737e-09 -384.72731 0 Loop time of 1.36362 on 1 procs for 907 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 = -384.724489003 -384.727309497 -384.727309497 Force two-norm initial, final = 0.594502 7.52217e-12 Force max component initial, final = 0.548255 5.49477e-12 Final line search alpha, max atom move = 1 5.49477e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1013 | 1.1013 | 1.1013 | 0.0 | 80.76 Neigh | 0.031281 | 0.031281 | 0.031281 | 0.0 | 2.29 Comm | 0.037938 | 0.037938 | 0.037938 | 0.0 | 2.78 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.07 Other | | 0.192 | | | 14.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650189 -384.67829 -384.67829 194.25525 -118.53866 21.312484 679.99193 -384.67829 0 650200 -384.68036 -384.68036 27.388836 67.725506 7.5576268 6.8833743 -384.68036 0 650300 -384.68073 -384.68073 11.545717 8.2906108 2.2240115 24.12253 -384.68073 0 650400 -384.68074 -384.68074 3.5155769 1.2341433 0.51282301 8.7997645 -384.68074 0 650500 -384.68074 -384.68074 0.79462727 -0.15010086 -0.35984797 2.8938307 -384.68074 0 650600 -384.68074 -384.68074 -0.31888259 -0.24414059 -0.32776841 -0.38473877 -384.68074 0 650700 -384.68074 -384.68074 -0.18052783 -0.05882106 -0.2257596 -0.25700282 -384.68074 0 650800 -384.68074 -384.68074 -0.12080251 -0.085810313 -0.18030087 -0.096296339 -384.68074 0 650900 -384.68074 -384.68074 0.028286748 0.012912363 0.032935671 0.039012211 -384.68074 0 650933 -384.68074 -384.68074 -0.000943474 0.070509383 -0.040194011 -0.033145794 -384.68074 0 Loop time of 1.78221 on 1 procs for 744 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 = -384.678293901 -384.680742603 -384.680742603 Force two-norm initial, final = 0.56154 7.53663e-05 Force max component initial, final = 0.525047 5.44646e-05 Final line search alpha, max atom move = 1 5.44646e-05 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3946 | 1.3946 | 1.3946 | 0.0 | 78.25 Neigh | 0.13718 | 0.13718 | 0.13718 | 0.0 | 7.70 Comm | 0.071966 | 0.071966 | 0.071966 | 0.0 | 4.04 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.05 Other | | 0.1774 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 105 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650933 -384.63895 -384.63895 195.07558 -59.260186 25.034299 619.45261 -384.63895 0 651000 -384.64088 -384.64088 -13.400048 7.9459743 -49.017201 0.87108426 -384.64088 0 651100 -384.64092 -384.64092 2.1982899 4.0721219 1.2996 1.2231477 -384.64092 0 651200 -384.64092 -384.64092 -0.058230872 -0.035733055 -0.059141302 -0.079818258 -384.64092 0 651300 -384.64092 -384.64092 0.21757834 0.32918524 0.066188354 0.25736142 -384.64092 0 651400 -384.64092 -384.64092 0.04963299 0.082530299 -0.010831317 0.077199988 -384.64092 0 651500 -384.64092 -384.64092 0.0039301871 0.0021652044 0.0061262621 0.0034990948 -384.64092 0 651600 -384.64092 -384.64092 0.0029143472 0.0010404736 0.012806647 -0.0051040788 -384.64092 0 651700 -384.64092 -384.64092 4.9257726e-05 0.00054489343 -0.00058102836 0.00018390811 -384.64092 0 651800 -384.64092 -384.64092 -8.3935546e-07 -7.1180715e-08 7.4600069e-08 -2.5214857e-06 -384.64092 0 651900 -384.64092 -384.64092 -8.9515303e-10 -5.2438934e-09 2.3903638e-10 2.319398e-09 -384.64092 0 651942 -384.64092 -384.64092 -1.751648e-09 -1.4517223e-09 -4.3895735e-09 5.8635167e-10 -384.64092 0 Loop time of 1.29627 on 1 procs for 1009 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 = -384.63895425 -384.640917926 -384.640917926 Force two-norm initial, final = 0.505364 4.39942e-12 Force max component initial, final = 0.478414 3.39092e-12 Final line search alpha, max atom move = 1 3.39092e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0897 | 1.0897 | 1.0897 | 0.0 | 84.07 Neigh | 0.081974 | 0.081974 | 0.081974 | 0.0 | 6.32 Comm | 0.03117 | 0.03117 | 0.03117 | 0.0 | 2.40 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.08 Other | | 0.09219 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 69 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 : 651942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651942 -384.60731 -384.60731 176.5641 -21.219772 22.05191 528.86015 -384.60731 0 652000 -384.60865 -384.60865 11.77156 9.2153211 17.129195 8.9701649 -384.60865 0 652100 -384.60868 -384.60868 -2.1343589 -2.6468678 -1.9948874 -1.7613215 -384.60868 0 652200 -384.60868 -384.60868 -0.21413322 -0.19491937 -0.25375484 -0.19372544 -384.60868 0 652300 -384.60868 -384.60868 -0.50285468 -0.73148582 -0.74388406 -0.033194146 -384.60868 0 652400 -384.60868 -384.60868 0.076498943 0.085277455 0.026775836 0.11744354 -384.60868 0 652500 -384.60868 -384.60868 0.00012127691 0.00094415245 0.00034037563 -0.00092069734 -384.60868 0 652600 -384.60868 -384.60868 -4.0979827e-06 -7.6020437e-05 4.3026583e-05 2.0699907e-05 -384.60868 0 652700 -384.60868 -384.60868 -7.9374986e-05 -8.8952963e-05 -8.6736802e-05 -6.2435193e-05 -384.60868 0 652800 -384.60868 -384.60868 5.0641012e-09 -1.0830827e-07 -6.0831928e-08 1.843325e-07 -384.60868 0 652814 -384.60868 -384.60868 -1.60991e-09 3.3442874e-10 2.9021663e-09 -8.0663251e-09 -384.60868 0 Loop time of 1.72802 on 1 procs for 872 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.607307894 -384.608682239 -384.608682239 Force two-norm initial, final = 0.42858 1.47922e-11 Force max component initial, final = 0.408542 6.23076e-12 Final line search alpha, max atom move = 1 6.23076e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4863 | 1.4863 | 1.4863 | 0.0 | 86.01 Neigh | 0.059884 | 0.059884 | 0.059884 | 0.0 | 3.47 Comm | 0.027217 | 0.027217 | 0.027217 | 0.0 | 1.58 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.05 Other | | 0.1535 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 52 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 : 652814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652814 -384.58331 -384.58331 131.92146 -26.463565 8.5507076 413.67723 -384.58331 0 652900 -384.58412 -384.58412 -8.9284779 -9.067867 -10.65765 -7.0599172 -384.58412 0 653000 -384.58413 -384.58413 3.1706058 0.58227527 0.11846866 8.8110733 -384.58413 0 653100 -384.58413 -384.58413 0.56577889 -0.1757321 -0.2996763 2.1727451 -384.58413 0 653200 -384.58413 -384.58413 1.1175844 1.2382689 1.3208704 0.79361397 -384.58413 0 653300 -384.58413 -384.58413 0.29219774 -0.028263456 0.31129455 0.59356212 -384.58413 0 653400 -384.58413 -384.58413 0.00052797085 -0.0057515308 0.0037657326 0.0035697108 -384.58413 0 653500 -384.58413 -384.58413 4.2587918e-07 0.00010502047 -5.5340195e-05 -4.8402637e-05 -384.58413 0 653600 -384.58413 -384.58413 4.63603e-07 4.1613845e-07 5.4053416e-07 4.3413641e-07 -384.58413 0 653700 -384.58413 -384.58413 -3.4949109e-09 2.7078139e-09 -1.2380915e-08 -8.1163215e-10 -384.58413 0 653701 -384.58413 -384.58413 4.6614791e-09 5.777495e-09 1.1173904e-09 7.0895519e-09 -384.58413 0 Loop time of 1.16544 on 1 procs for 887 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 = -384.583314972 -384.584133864 -384.584133864 Force two-norm initial, final = 0.334372 7.31989e-12 Force max component initial, final = 0.319631 5.47749e-12 Final line search alpha, max atom move = 1 5.47749e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0182 | 1.0182 | 1.0182 | 0.0 | 87.37 Neigh | 0.037359 | 0.037359 | 0.037359 | 0.0 | 3.21 Comm | 0.027913 | 0.027913 | 0.027913 | 0.0 | 2.40 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.08 Other | | 0.08087 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653701 -384.56693 -384.56693 85.171519 -41.318073 -0.1442832 296.97691 -384.56693 0 653800 -384.56731 -384.56731 12.414224 17.331368 17.506175 2.405127 -384.56731 0 653900 -384.56732 -384.56732 4.743465 6.3892858 6.4221877 1.4189214 -384.56732 0 654000 -384.56732 -384.56732 -1.6025196 -0.22483676 -1.1108265 -3.4718954 -384.56732 0 654100 -384.56732 -384.56732 0.17119788 0.17899651 0.051821045 0.28277608 -384.56732 0 654200 -384.56732 -384.56732 0.10193881 0.23828711 0.0714905 -0.0039611977 -384.56732 0 654300 -384.56732 -384.56732 0.05708695 0.062187141 0.052761242 0.056312466 -384.56732 0 654400 -384.56732 -384.56732 0.0069190011 0.013479494 -0.017897773 0.025175281 -384.56732 0 654500 -384.56732 -384.56732 0.00066229671 0.0033308695 0.0019124745 -0.0032564539 -384.56732 0 654600 -384.56732 -384.56732 3.4284279e-05 -5.7552188e-05 6.719508e-05 9.3209945e-05 -384.56732 0 654664 -384.56732 -384.56732 4.8027843e-06 -8.0518808e-06 1.3631752e-05 8.8284815e-06 -384.56732 0 Loop time of 1.51462 on 1 procs for 963 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 = -384.56692787 -384.567320508 -384.567320508 Force two-norm initial, final = 0.24037 1.47763e-08 Force max component initial, final = 0.229501 1.05357e-08 Final line search alpha, max atom move = 1 1.05357e-08 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2011 | 1.2011 | 1.2011 | 0.0 | 79.30 Neigh | 0.12017 | 0.12017 | 0.12017 | 0.0 | 7.93 Comm | 0.049575 | 0.049575 | 0.049575 | 0.0 | 3.27 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.07 Other | | 0.1426 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 144 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654664 -384.55856 -384.55856 53.200702 -25.075754 -0.31805457 184.99591 -384.55856 0 654700 -384.55868 -384.55868 -0.14247348 -1.2389242 -1.1686977 1.9802015 -384.55868 0 654800 -384.55869 -384.55869 -0.35256409 0.63808334 -0.19942187 -1.4963537 -384.55869 0 654900 -384.55869 -384.55869 -0.42832698 -0.50476956 0.55524834 -1.3354597 -384.55869 0 655000 -384.55869 -384.55869 0.01991202 0.030955147 0.013816615 0.014964297 -384.55869 0 655100 -384.55869 -384.55869 -1.2313218e-05 -0.00036911238 0.0002907726 4.1400122e-05 -384.55869 0 655200 -384.55869 -384.55869 -1.1038905e-05 -7.5547871e-06 -9.6187168e-06 -1.594321e-05 -384.55869 0 655300 -384.55869 -384.55869 -8.0952746e-07 -9.9947281e-07 -7.6282095e-07 -6.6628861e-07 -384.55869 0 655309 -384.55869 -384.55869 1.0453484e-07 -5.2144417e-07 6.2235163e-07 2.1269707e-07 -384.55869 0 Loop time of 0.988177 on 1 procs for 645 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 = -384.55856492 -384.558686766 -384.558686766 Force two-norm initial, final = 0.148425 6.56601e-10 Force max component initial, final = 0.142978 4.81029e-10 Final line search alpha, max atom move = 1 4.81029e-10 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85034 | 0.85034 | 0.85034 | 0.0 | 86.05 Neigh | 0.01595 | 0.01595 | 0.01595 | 0.0 | 1.61 Comm | 0.021489 | 0.021489 | 0.021489 | 0.0 | 2.17 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.07 Other | | 0.0995 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 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 : 655309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655309 -384.55863 -384.55863 31.135883 25.237124 3.339434 64.83109 -384.55863 0 655400 -384.55864 -384.55864 -0.57986289 -0.52137291 -1.2534521 0.035236359 -384.55864 0 655500 -384.55864 -384.55864 -0.67012703 0.20030404 -0.50338565 -1.7072995 -384.55864 0 655600 -384.55864 -384.55864 -0.32105243 -0.24740071 -0.65694719 -0.058809399 -384.55864 0 655700 -384.55864 -384.55864 -0.013279348 -0.009535149 -0.018263619 -0.012039275 -384.55864 0 655800 -384.55864 -384.55864 -0.00014024533 -8.0892817e-05 -0.00013171554 -0.00020812763 -384.55864 0 655900 -384.55864 -384.55864 -7.2500103e-06 -1.1067565e-05 -7.4992979e-06 -3.1831679e-06 -384.55864 0 655989 -384.55864 -384.55864 -1.8880605e-07 -2.4437347e-07 -2.0137668e-07 -1.2066801e-07 -384.55864 0 Loop time of 0.844312 on 1 procs for 680 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 = -384.558627343 -384.558640759 -384.558640759 Force two-norm initial, final = 0.0546441 2.63324e-10 Force max component initial, final = 0.0501085 1.88882e-10 Final line search alpha, max atom move = 1 1.88882e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7095 | 0.7095 | 0.7095 | 0.0 | 84.03 Neigh | 0.019877 | 0.019877 | 0.019877 | 0.0 | 2.35 Comm | 0.034641 | 0.034641 | 0.034641 | 0.0 | 4.10 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.08 Other | | 0.07953 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 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 : 655989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655989 -384.56699 -384.56699 6.324092 68.07731 7.0031317 -56.108166 -384.56699 0 656000 -384.56703 -384.56703 35.255663 22.814563 32.24493 50.707495 -384.56703 0 656100 -384.56704 -384.56704 2.7046671 3.8282021 3.8414552 0.44434388 -384.56704 0 656200 -384.56704 -384.56704 -0.29851123 -0.48805839 0.19883232 -0.60630763 -384.56704 0 656300 -384.56704 -384.56704 0.026205299 -0.013503476 0.015107169 0.077012203 -384.56704 0 656400 -384.56704 -384.56704 -0.0016311512 0.00036582139 -0.001231742 -0.0040275331 -384.56704 0 656500 -384.56704 -384.56704 0.00010176806 0.00012935166 7.7135587e-05 9.8816933e-05 -384.56704 0 656600 -384.56704 -384.56704 6.6128437e-07 4.0703121e-06 9.2813693e-08 -2.1792726e-06 -384.56704 0 656653 -384.56704 -384.56704 1.3929734e-07 2.2846187e-07 1.5520058e-07 3.4229569e-08 -384.56704 0 Loop time of 0.671572 on 1 procs for 664 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 = -384.566991998 -384.56704156 -384.56704156 Force two-norm initial, final = 0.0730833 2.16828e-10 Force max component initial, final = 0.0526191 1.76576e-10 Final line search alpha, max atom move = 1 1.76576e-10 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58125 | 0.58125 | 0.58125 | 0.0 | 86.55 Neigh | 0.011496 | 0.011496 | 0.011496 | 0.0 | 1.71 Comm | 0.019809 | 0.019809 | 0.019809 | 0.0 | 2.95 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.10 Other | | 0.05825 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 656653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656653 -384.58302 -384.58302 -46.932334 62.655269 2.900956 -206.35323 -384.58302 0 656700 -384.58327 -384.58327 9.1566675 8.0803827 8.1565603 11.233059 -384.58327 0 656800 -384.58328 -384.58328 3.0072634 -0.54129451 -0.48738981 10.050475 -384.58328 0 656900 -384.58329 -384.58329 0.59188116 -0.22029485 -0.19686423 2.1928025 -384.58329 0 657000 -384.58329 -384.58329 0.065102766 0.28312172 0.28002599 -0.36783941 -384.58329 0 657100 -384.58329 -384.58329 0.15048561 0.24277126 -0.048845474 0.25753103 -384.58329 0 657200 -384.58329 -384.58329 -0.020310392 -0.13202905 -0.0069074145 0.078005285 -384.58329 0 657300 -384.58329 -384.58329 -0.0021009303 0.0013807538 -0.0064552765 -0.0012282681 -384.58329 0 657400 -384.58329 -384.58329 -2.5357458e-05 0.00065458948 -0.0002440994 -0.00048656245 -384.58329 0 657500 -384.58329 -384.58329 -1.0195238e-07 -1.0784489e-06 -5.3917003e-07 1.3117618e-06 -384.58329 0 657560 -384.58329 -384.58329 -1.4343191e-08 -5.3793845e-08 -7.1760928e-09 1.7940366e-08 -384.58329 0 Loop time of 1.2633 on 1 procs for 907 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.583020684 -384.583287294 -384.583287294 Force two-norm initial, final = 0.176208 4.44877e-11 Force max component initial, final = 0.159497 4.1574e-11 Final line search alpha, max atom move = 1 4.1574e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0025 | 1.0025 | 1.0025 | 0.0 | 79.35 Neigh | 0.090588 | 0.090588 | 0.090588 | 0.0 | 7.17 Comm | 0.045081 | 0.045081 | 0.045081 | 0.0 | 3.57 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.07 Other | | 0.1241 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657560 -384.60626 -384.60626 -115.34264 26.919919 -8.9359753 -364.01187 -384.60626 0 657600 -384.60695 -384.60695 -9.9904064 -23.116654 -9.8457562 2.9911911 -384.60695 0 657700 -384.60699 -384.60699 -4.7616662 -8.3247816 -7.5693732 1.6091562 -384.60699 0 657800 -384.60699 -384.60699 -5.8650444 -9.1028685 -8.7500571 0.25779243 -384.60699 0 657900 -384.60699 -384.60699 -2.6126783 -3.4223159 -3.3187761 -1.0969428 -384.60699 0 658000 -384.607 -384.607 -0.24359475 -0.30870284 -0.37127229 -0.050809131 -384.607 0 658100 -384.607 -384.607 -0.093847714 -0.19698178 -0.068498744 -0.016062622 -384.607 0 658200 -384.607 -384.607 -0.19287206 -0.041116768 -0.75635521 0.2188558 -384.607 0 658300 -384.607 -384.607 -0.12158342 0.014292933 -0.0055002919 -0.3735429 -384.607 0 658400 -384.607 -384.607 -0.023480449 0.0046383106 -0.0058796616 -0.069199997 -384.607 0 658500 -384.607 -384.607 -0.023394251 -0.040330196 -0.027604885 -0.0022476712 -384.607 0 658600 -384.607 -384.607 -0.0091117314 -0.012838585 0.0078638925 -0.022360502 -384.607 0 658700 -384.607 -384.607 -0.0018157713 -0.0018560224 -0.0023897314 -0.0012015602 -384.607 0 658800 -384.607 -384.607 -8.2527497e-05 -0.0001133127 -8.279208e-05 -5.147771e-05 -384.607 0 658900 -384.607 -384.607 -3.0823324e-06 -5.8678723e-06 -9.2234159e-06 5.8442909e-06 -384.607 0 658933 -384.607 -384.607 4.2874746e-06 2.7965279e-06 3.1964853e-06 6.8694107e-06 -384.607 0 Loop time of 1.96321 on 1 procs for 1373 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 = -384.606264173 -384.606995419 -384.606995419 Force two-norm initial, final = 0.295799 9.05964e-09 Force max component initial, final = 0.281341 5.30959e-09 Final line search alpha, max atom move = 1 5.30959e-09 Iterations, force evaluations = 1373 2746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6361 | 1.6361 | 1.6361 | 0.0 | 83.34 Neigh | 0.06333 | 0.06333 | 0.06333 | 0.0 | 3.23 Comm | 0.044458 | 0.044458 | 0.044458 | 0.0 | 2.26 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.02 Modify | 0.0013735 | 0.0013735 | 0.0013735 | 0.0 | 0.07 Other | | 0.2177 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 128 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658933 -384.63712 -384.63712 -171.50878 10.87453 -19.725025 -505.67584 -384.63712 0 659000 -384.6384 -384.6384 -37.779016 -22.975585 -26.149202 -64.212262 -384.6384 0 659100 -384.63849 -384.63849 -7.7245385 -1.8878711 -2.0834757 -19.202269 -384.63849 0 659200 -384.6385 -384.6385 -2.2766153 -0.26719569 -0.28772296 -6.2749272 -384.6385 0 659300 -384.6385 -384.6385 0.66930225 0.38814535 0.83162524 0.78813615 -384.6385 0 659400 -384.6385 -384.6385 0.094107884 0.18587925 0.14594965 -0.04950525 -384.6385 0 659500 -384.6385 -384.6385 0.087789242 0.18351105 0.040659745 0.039196931 -384.6385 0 659600 -384.6385 -384.6385 0.10700135 0.31655651 0.23254395 -0.22809642 -384.6385 0 659673 -384.6385 -384.6385 -0.0075997645 0.0065559793 -0.0076964101 -0.021658863 -384.6385 0 Loop time of 1.10276 on 1 procs for 740 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 = -384.637120822 -384.638500747 -384.638500747 Force two-norm initial, final = 0.40854 3.6123e-05 Force max component initial, final = 0.390772 1.67384e-05 Final line search alpha, max atom move = 1 1.67384e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75004 | 0.75004 | 0.75004 | 0.0 | 68.02 Neigh | 0.23796 | 0.23796 | 0.23796 | 0.0 | 21.58 Comm | 0.031538 | 0.031538 | 0.031538 | 0.0 | 2.86 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.06 Other | | 0.08236 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 286 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659673 -384.67615 -384.67615 -204.20265 32.455204 -28.416912 -616.64624 -384.67615 0 659700 -384.67795 -384.67795 -82.373205 -89.063423 -70.295076 -87.761115 -384.67795 0 659800 -384.67813 -384.67813 8.3617211 6.6136801 6.6745663 11.796917 -384.67813 0 659900 -384.67815 -384.67815 6.9297568 2.525491 2.2804525 15.983327 -384.67815 0 660000 -384.67815 -384.67815 0.69962771 -0.025275535 -0.064785498 2.1889442 -384.67815 0 660100 -384.67815 -384.67815 0.090704092 0.31411599 -0.16213097 0.12012725 -384.67815 0 660200 -384.67815 -384.67815 -0.05158026 -0.079833044 -0.072378293 -0.0025294437 -384.67815 0 660300 -384.67815 -384.67815 -0.10247454 -0.0956716 -0.16692999 -0.044822022 -384.67815 0 660314 -384.67815 -384.67815 -0.10851321 -0.14931657 -0.081631144 -0.094591935 -384.67815 0 Loop time of 0.936493 on 1 procs for 641 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 = -384.676147201 -384.678150049 -384.678150049 Force two-norm initial, final = 0.498355 0.000183989 Force max component initial, final = 0.476417 0.000115321 Final line search alpha, max atom move = 1 0.000115321 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71184 | 0.71184 | 0.71184 | 0.0 | 76.01 Neigh | 0.12044 | 0.12044 | 0.12044 | 0.0 | 12.86 Comm | 0.025169 | 0.025169 | 0.025169 | 0.0 | 2.69 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.07 Other | | 0.07828 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 198 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660314 -384.7228 -384.7228 -210.64427 81.927531 -25.175141 -688.68521 -384.7228 0 660400 -384.72536 -384.72536 -7.3551223 12.461847 -3.5957863 -30.931427 -384.72536 0 660500 -384.72539 -384.72539 1.5595675 -0.12285004 -0.3813421 5.1828945 -384.72539 0 660600 -384.72539 -384.72539 0.51810358 -0.063660563 0.48247659 1.1354947 -384.72539 0 660700 -384.72539 -384.72539 0.5765369 0.60508444 0.44682099 0.67770526 -384.72539 0 660800 -384.72539 -384.72539 0.19416903 0.23963883 0.39460106 -0.051732793 -384.72539 0 660900 -384.72539 -384.72539 0.057655734 0.056523019 0.082942007 0.033502175 -384.72539 0 661000 -384.72539 -384.72539 0.049854432 0.055484613 0.063467512 0.03061117 -384.72539 0 661100 -384.72539 -384.72539 0.040877227 0.04951835 0.06391806 0.0091952703 -384.72539 0 661200 -384.72539 -384.72539 0.043664216 0.029812573 0.066325597 0.034854479 -384.72539 0 661300 -384.72539 -384.72539 0.0035389652 0.0039389976 0.0024383934 0.0042395045 -384.72539 0 661400 -384.72539 -384.72539 -1.6909003e-06 0.0003828763 -0.00053468178 0.00014673278 -384.72539 0 661500 -384.72539 -384.72539 5.9973599e-09 -1.5832785e-06 3.2799673e-06 -1.6786967e-06 -384.72539 0 661568 -384.72539 -384.72539 2.3085513e-08 2.4569717e-08 2.0855935e-08 2.3830887e-08 -384.72539 0 Loop time of 2.41633 on 1 procs for 1254 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 = -384.722796765 -384.725394428 -384.725394428 Force two-norm initial, final = 0.559993 3.68152e-11 Force max component initial, final = 0.531941 1.89696e-11 Final line search alpha, max atom move = 1 1.89696e-11 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9915 | 1.9915 | 1.9915 | 0.0 | 82.42 Neigh | 0.10708 | 0.10708 | 0.10708 | 0.0 | 4.43 Comm | 0.080002 | 0.080002 | 0.080002 | 0.0 | 3.31 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0013332 | 0.0013332 | 0.0013332 | 0.0 | 0.06 Other | | 0.2361 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661568 -384.77552 -384.77552 -208.34077 122.80485 -17.184845 -730.64232 -384.77552 0 661600 -384.77821 -384.77821 25.439976 46.196461 88.74206 -58.618594 -384.77821 0 661700 -384.77842 -384.77842 3.2370656 10.778663 10.81719 -11.884656 -384.77842 0 661800 -384.77847 -384.77847 3.8037806 10.773907 10.92342 -10.285985 -384.77847 0 661900 -384.77849 -384.77849 0.28437421 1.0963245 1.1145014 -1.3577032 -384.77849 0 662000 -384.77849 -384.77849 -0.058443802 -0.046745001 -0.10844949 -0.020136917 -384.77849 0 662100 -384.77849 -384.77849 -0.13514938 -0.20858233 -0.11807163 -0.078794173 -384.77849 0 662200 -384.77849 -384.77849 -0.10313852 -0.1475955 0.032309105 -0.19412917 -384.77849 0 662300 -384.77849 -384.77849 -0.016248985 -0.039456096 -0.017268011 0.007977152 -384.77849 0 662312 -384.77849 -384.77849 -0.11161444 -0.13752042 -0.1181239 -0.079198995 -384.77849 0 Loop time of 1.29996 on 1 procs for 744 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 = -384.775517076 -384.778489784 -384.778489784 Force two-norm initial, final = 0.599013 0.000182673 Force max component initial, final = 0.564196 0.000106143 Final line search alpha, max atom move = 1 0.000106143 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90563 | 0.90563 | 0.90563 | 0.0 | 69.67 Neigh | 0.2233 | 0.2233 | 0.2233 | 0.0 | 17.18 Comm | 0.069315 | 0.069315 | 0.069315 | 0.0 | 5.33 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.07 Other | | 0.1006 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 304 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662312 -384.83171 -384.83171 -202.28917 134.68489 -9.9708436 -731.58155 -384.83171 0 662400 -384.83484 -384.83484 -24.445836 -26.532037 -11.912813 -34.892659 -384.83484 0 662500 -384.83488 -384.83488 3.0340317 6.7362469 4.4461924 -2.0803442 -384.83488 0 662600 -384.83488 -384.83488 -0.77914174 -1.2972322 -0.34039477 -0.69979829 -384.83488 0 662700 -384.83488 -384.83488 -0.077200711 -0.19834303 -0.0075528311 -0.025706273 -384.83488 0 662785 -384.83488 -384.83488 0.028832029 0.034786994 0.039618245 0.012090847 -384.83488 0 Loop time of 0.8676 on 1 procs for 473 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 = -384.831709647 -384.834879912 -384.834879912 Force two-norm initial, final = 0.6025 4.27286e-05 Force max component initial, final = 0.564778 3.05782e-05 Final line search alpha, max atom move = 1 3.05782e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66444 | 0.66444 | 0.66444 | 0.0 | 76.58 Neigh | 0.11062 | 0.11062 | 0.11062 | 0.0 | 12.75 Comm | 0.043142 | 0.043142 | 0.043142 | 0.0 | 4.97 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.06 Other | | 0.04879 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662785 -384.88841 -384.88841 -210.43349 109.4668 -14.662075 -726.10518 -384.88841 0 662800 -384.89109 -384.89109 43.106636 -51.704761 79.146509 101.87816 -384.89109 0 662900 -384.89158 -384.89158 -0.4464981 -0.013617177 0.1359723 -1.4618494 -384.89158 0 663000 -384.89158 -384.89158 0.30553923 0.5448552 0.45577542 -0.084012922 -384.89158 0 663100 -384.89158 -384.89158 0.73902786 1.1783792 0.4441534 0.59455094 -384.89158 0 663200 -384.89158 -384.89158 0.17948897 -0.023220315 0.12587961 0.4358076 -384.89158 0 663300 -384.89158 -384.89158 -0.11088942 -0.08453254 -0.10504932 -0.14308641 -384.89158 0 663400 -384.89158 -384.89158 -0.016987369 -0.022126333 -0.017933352 -0.010902422 -384.89158 0 663500 -384.89158 -384.89158 -0.0015080941 0.0065976303 -0.0087878521 -0.0023340604 -384.89158 0 663600 -384.89158 -384.89158 9.5026172e-08 1.1808608e-05 2.1029748e-06 -1.3626504e-05 -384.89158 0 663645 -384.89158 -384.89158 2.4570732e-08 -1.2998888e-08 7.7139972e-08 9.5711131e-09 -384.89158 0 Loop time of 1.17658 on 1 procs for 860 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 = -384.888412389 -384.891580169 -384.891580169 Force two-norm initial, final = 0.595648 6.4149e-11 Force max component initial, final = 0.560413 5.95235e-11 Final line search alpha, max atom move = 1 5.95235e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0043 | 1.0043 | 1.0043 | 0.0 | 85.36 Neigh | 0.040513 | 0.040513 | 0.040513 | 0.0 | 3.44 Comm | 0.026744 | 0.026744 | 0.026744 | 0.0 | 2.27 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.07 Other | | 0.104 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663645 -384.9423 -384.9423 -211.81093 66.295199 -18.285099 -683.44288 -384.9423 0 663700 -384.94508 -384.94508 5.653871 20.9808 -7.3977737 3.378587 -384.94508 0 663800 -384.94515 -384.94515 0.2383241 -0.33358028 0.5662877 0.48226486 -384.94515 0 663900 -384.94515 -384.94515 0.50623124 0.74938994 -0.032740544 0.80204432 -384.94515 0 664000 -384.94515 -384.94515 -0.068700098 -0.13070711 -0.072101561 -0.0032916224 -384.94515 0 664100 -384.94515 -384.94515 -0.14568109 0.031325111 -0.23077904 -0.23758933 -384.94515 0 664200 -384.94515 -384.94515 -0.037907964 -0.0781521 0.028611894 -0.064183686 -384.94515 0 664300 -384.94515 -384.94515 -0.51114518 -0.60114527 -0.2627259 -0.66956437 -384.94515 0 664400 -384.94515 -384.94515 -0.073228147 -0.049769639 -0.10319935 -0.066715453 -384.94515 0 664500 -384.94515 -384.94515 -0.023802341 -0.027511823 -0.02514847 -0.018746728 -384.94515 0 664600 -384.94515 -384.94515 -0.011967282 0.002868261 -0.0092917643 -0.029478344 -384.94515 0 664700 -384.94515 -384.94515 0.0282893 0.01550186 -0.0020034693 0.07136951 -384.94515 0 664800 -384.94515 -384.94515 0.0027359318 0.0030953551 0.0027261272 0.0023863131 -384.94515 0 664900 -384.94515 -384.94515 -0.000104563 -0.00016137759 -5.3075573e-05 -9.9235845e-05 -384.94515 0 665000 -384.94515 -384.94515 -1.2595314e-06 1.468361e-06 2.0686485e-05 -2.593344e-05 -384.94515 0 665100 -384.94515 -384.94515 -8.1586018e-09 1.5024264e-06 -1.1627768e-05 1.0100865e-05 -384.94515 0 665104 -384.94515 -384.94515 -1.2779685e-08 2.5397539e-07 5.0011145e-08 -3.4232559e-07 -384.94515 0 Loop time of 2.26628 on 1 procs for 1459 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 = -384.9423012 -384.9451549 -384.9451549 Force two-norm initial, final = 0.557423 6.52262e-10 Force max component initial, final = 0.527356 2.64203e-10 Final line search alpha, max atom move = 1 2.64203e-10 Iterations, force evaluations = 1459 2918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8954 | 1.8954 | 1.8954 | 0.0 | 83.64 Neigh | 0.037792 | 0.037792 | 0.037792 | 0.0 | 1.67 Comm | 0.096378 | 0.096378 | 0.096378 | 0.0 | 4.25 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.01 Modify | 0.0014465 | 0.0014465 | 0.0014465 | 0.0 | 0.06 Other | | 0.2349 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665104 -384.98932 -384.98932 -195.59928 16.4463 -14.212547 -589.03159 -384.98932 0 665200 -384.99142 -384.99142 -4.1309994 -10.983551 -3.8705881 2.4611406 -384.99142 0 665300 -384.99146 -384.99146 -0.89979644 -0.86056133 -0.50341834 -1.3354097 -384.99146 0 665400 -384.99146 -384.99146 1.556821 0.69137323 3.0402297 0.93885998 -384.99146 0 665500 -384.99146 -384.99146 0.1436946 0.17050978 0.23632171 0.024252303 -384.99146 0 665600 -384.99146 -384.99146 -0.0001551721 0.00028722448 0.00026967965 -0.0010224204 -384.99146 0 665700 -384.99146 -384.99146 -0.00013103199 -0.00016878476 -0.000231014 6.7027901e-06 -384.99146 0 665800 -384.99146 -384.99146 -4.066977e-07 8.2658591e-06 9.3785442e-06 -1.8864496e-05 -384.99146 0 665900 -384.99146 -384.99146 -1.34494e-08 2.0792991e-08 -9.3054114e-08 3.1912922e-08 -384.99146 0 665952 -384.99146 -384.99146 1.7161773e-09 4.9951426e-09 -2.4058072e-10 3.9397008e-10 -384.99146 0 Loop time of 1.18771 on 1 procs for 848 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 = -384.989319372 -384.991460116 -384.991460116 Force two-norm initial, final = 0.478358 4.19105e-12 Force max component initial, final = 0.454399 3.85192e-12 Final line search alpha, max atom move = 1 3.85192e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0517 | 1.0517 | 1.0517 | 0.0 | 88.55 Neigh | 0.031976 | 0.031976 | 0.031976 | 0.0 | 2.69 Comm | 0.026354 | 0.026354 | 0.026354 | 0.0 | 2.22 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.07 Other | | 0.07664 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 70 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 : 665952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665952 -385.02484 -385.02484 -156.58337 -36.846362 1.3977723 -434.30153 -385.02484 0 666000 -385.02596 -385.02596 8.6098111 19.497582 8.9649809 -2.6331292 -385.02596 0 666100 -385.02599 -385.02599 -0.56420357 -2.3125834 1.9641594 -1.3441866 -385.02599 0 666200 -385.02599 -385.02599 0.91766349 -0.8261346 1.3817842 2.1973409 -385.02599 0 666300 -385.02599 -385.02599 0.2133596 0.18191739 -0.39579855 0.85395995 -385.02599 0 666400 -385.02599 -385.02599 -0.01104654 0.016625203 0.093636237 -0.14340106 -385.02599 0 666500 -385.02599 -385.02599 -0.03204306 -0.036121256 -0.010034689 -0.049973236 -385.02599 0 666600 -385.02599 -385.02599 -0.010010432 -0.016437078 0.024208806 -0.037803026 -385.02599 0 666700 -385.02599 -385.02599 -0.0056600697 -0.0065799846 -0.0061900396 -0.0042101851 -385.02599 0 666800 -385.02599 -385.02599 -0.00015994521 -0.00014628623 -0.00015763408 -0.00017591533 -385.02599 0 666900 -385.02599 -385.02599 -1.3085163e-07 -3.380759e-06 9.3547224e-07 2.0527319e-06 -385.02599 0 666942 -385.02599 -385.02599 9.6655534e-10 2.952547e-08 -1.429445e-07 1.163187e-07 -385.02599 0 Loop time of 1.32755 on 1 procs for 990 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 = -385.024836008 -385.025991434 -385.025991434 Force two-norm initial, final = 0.353756 1.66386e-10 Force max component initial, final = 0.334964 1.10227e-10 Final line search alpha, max atom move = 1 1.10227e-10 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1554 | 1.1554 | 1.1554 | 0.0 | 87.03 Neigh | 0.023724 | 0.023724 | 0.023724 | 0.0 | 1.79 Comm | 0.054971 | 0.054971 | 0.054971 | 0.0 | 4.14 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.07 Other | | 0.09227 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22458 ave 22458 max 22458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22458 Ave neighs/atom = 193.603 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 : 666942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666942 -385.04481 -385.04481 -95.03835 -88.913629 28.101274 -224.3027 -385.04481 0 667000 -385.04514 -385.04514 -0.45197323 -2.2710745 2.5969212 -1.6817664 -385.04514 0 667100 -385.04515 -385.04515 1.1154974 3.2915349 -0.71879528 0.77375262 -385.04515 0 667200 -385.04515 -385.04515 -0.52192581 -1.0295552 -2.9315313 2.395309 -385.04515 0 667300 -385.04515 -385.04515 -0.016816664 0.015471066 -0.069181108 0.0032600487 -385.04515 0 667400 -385.04515 -385.04515 0.00040536062 0.011070518 0.0011011912 -0.010955627 -385.04515 0 667500 -385.04515 -385.04515 -0.0030994638 -0.0072739171 0.0023765955 -0.0044010699 -385.04515 0 667600 -385.04515 -385.04515 -0.00012200226 -0.00010327003 -0.00014654243 -0.00011619432 -385.04515 0 667692 -385.04515 -385.04515 2.0177716e-07 2.6009005e-07 2.1958833e-07 1.2565311e-07 -385.04515 0 Loop time of 1.04591 on 1 procs for 750 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 = -385.044807918 -385.045145818 -385.045145818 Force two-norm initial, final = 0.196612 1.37893e-09 Force max component initial, final = 0.172971 3.25357e-10 Final line search alpha, max atom move = 1 3.25357e-10 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89217 | 0.89217 | 0.89217 | 0.0 | 85.30 Neigh | 0.011911 | 0.011911 | 0.011911 | 0.0 | 1.14 Comm | 0.037703 | 0.037703 | 0.037703 | 0.0 | 3.60 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.07 Other | | 0.1032 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 667692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667692 -385.04754 -385.04754 -23.529974 -135.95292 59.469373 5.8936215 -385.04754 0 667700 -385.04756 -385.04756 1.4071785 18.316516 -4.6903896 -9.4045914 -385.04756 0 667800 -385.04757 -385.04757 -0.345074 -0.3474862 0.20648822 -0.89422402 -385.04757 0 667900 -385.04757 -385.04757 -2.0846487 -1.3306644 -2.6123917 -2.3108899 -385.04757 0 668000 -385.04757 -385.04757 -0.051969401 0.5906697 -0.55951907 -0.18705883 -385.04757 0 668100 -385.04757 -385.04757 0.017307074 -0.023037597 0.018727021 0.056231798 -385.04757 0 668200 -385.04757 -385.04757 -0.0090150859 -0.010564812 -0.0064267183 -0.010053727 -385.04757 0 668300 -385.04757 -385.04757 0.0011105116 0.0040314381 0.001563998 -0.0022639012 -385.04757 0 668400 -385.04757 -385.04757 -0.051624075 -0.040399016 -0.039133708 -0.075339501 -385.04757 0 668500 -385.04757 -385.04757 0.00012602229 0.00016979525 0.00022351562 -1.5243993e-05 -385.04757 0 668600 -385.04757 -385.04757 -1.0638356e-05 -1.0846079e-05 -1.1373808e-05 -9.6951806e-06 -385.04757 0 668666 -385.04757 -385.04757 8.7263587e-08 5.3766768e-08 9.7407759e-08 1.1061623e-07 -385.04757 0 Loop time of 1.0921 on 1 procs for 974 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 = -385.047535852 -385.04757066 -385.04757066 Force two-norm initial, final = 0.115632 1.67998e-10 Force max component initial, final = 0.10483 8.52889e-11 Final line search alpha, max atom move = 1 8.52889e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95018 | 0.95018 | 0.95018 | 0.0 | 87.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027057 | 0.027057 | 0.027057 | 0.0 | 2.48 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.02 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.08 Other | | 0.1137 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 668666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668666 -385.0344 -385.0344 39.823579 -174.41103 89.17663 204.70513 -385.0344 0 668700 -385.03466 -385.03466 -1.1164187 0.54042523 -1.3445762 -2.545105 -385.03466 0 668800 -385.03467 -385.03467 -0.17237105 0.39189184 -0.75930527 -0.14969973 -385.03467 0 668900 -385.03467 -385.03467 0.075703387 0.11595532 -0.040119644 0.15127449 -385.03467 0 669000 -385.03467 -385.03467 0.0026470229 0.0057539936 0.00056072703 0.0016263481 -385.03467 0 669100 -385.03467 -385.03467 0.0049960672 0.004667719 0.0026874491 0.0076330335 -385.03467 0 669118 -385.03467 -385.03467 0.0035623759 0.00338901 0.0049435412 0.0023545764 -385.03467 0 Loop time of 0.822103 on 1 procs for 452 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 = -385.034397128 -385.034670723 -385.034670723 Force two-norm initial, final = 0.224796 4.97888e-06 Force max component initial, final = 0.157838 3.81145e-06 Final line search alpha, max atom move = 1 3.81145e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69757 | 0.69757 | 0.69757 | 0.0 | 84.85 Neigh | 0.026033 | 0.026033 | 0.026033 | 0.0 | 3.17 Comm | 0.013632 | 0.013632 | 0.013632 | 0.0 | 1.66 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.06 Other | | 0.08429 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22458 ave 22458 max 22458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22458 Ave neighs/atom = 193.603 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 : 669118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669118 -385.00913 -385.00913 84.323571 -202.40994 111.91454 343.46611 -385.00913 0 669200 -385.00987 -385.00987 11.635623 11.827218 12.620636 10.459013 -385.00987 0 669300 -385.00987 -385.00987 -0.37251015 -0.49159065 -0.28301319 -0.34292659 -385.00987 0 669400 -385.00987 -385.00987 0.58471171 0.4455097 0.67920768 0.62941777 -385.00987 0 669500 -385.00987 -385.00987 -0.021862029 0.032920259 -0.03741481 -0.061091535 -385.00987 0 669564 -385.00987 -385.00987 -0.045869388 -0.02220646 -0.063064028 -0.052337677 -385.00987 0 Loop time of 0.793902 on 1 procs for 446 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 = -385.009134563 -385.009871724 -385.009871724 Force two-norm initial, final = 0.331966 6.61889e-05 Force max component initial, final = 0.264841 4.86258e-05 Final line search alpha, max atom move = 1 4.86258e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67364 | 0.67364 | 0.67364 | 0.0 | 84.85 Neigh | 0.037758 | 0.037758 | 0.037758 | 0.0 | 4.76 Comm | 0.0173 | 0.0173 | 0.0173 | 0.0 | 2.18 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.06 Other | | 0.06461 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669564 -384.97617 -384.97617 112.60531 -216.58218 127.17063 427.22749 -384.97617 0 669600 -384.97724 -384.97724 -28.931001 -30.561097 -28.825848 -27.406058 -384.97724 0 669700 -384.97728 -384.97728 6.2924299 3.4971241 1.3090834 14.071082 -384.97728 0 669800 -384.97728 -384.97728 -0.22504181 -0.19343962 -0.26235582 -0.21932997 -384.97728 0 669900 -384.97728 -384.97728 0.49116271 0.56821679 0.81597514 0.089296203 -384.97728 0 670000 -384.97728 -384.97728 -0.050936231 -0.032394987 -0.035607461 -0.084806244 -384.97728 0 670100 -384.97728 -384.97728 0.045883422 0.029476467 0.032221458 0.075952342 -384.97728 0 670193 -384.97728 -384.97728 -0.010962291 -0.00060860561 -0.0049407774 -0.027337489 -384.97728 0 Loop time of 1.20454 on 1 procs for 629 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 = -384.976168764 -384.977280829 -384.977280829 Force two-norm initial, final = 0.399648 2.17482e-05 Force max component initial, final = 0.329455 2.10777e-05 Final line search alpha, max atom move = 1 2.10777e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97012 | 0.97012 | 0.97012 | 0.0 | 80.54 Neigh | 0.065949 | 0.065949 | 0.065949 | 0.0 | 5.48 Comm | 0.040345 | 0.040345 | 0.040345 | 0.0 | 3.35 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.0045857 | 0.0045857 | 0.0045857 | 0.0 | 0.38 Other | | 0.1234 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 64 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 : 670193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670193 -384.9396 -384.9396 123.89267 -211.50112 128.58752 454.5916 -384.9396 0 670200 -384.94058 -384.94058 -11.59215 -24.727483 -23.046945 12.997976 -384.94058 0 670300 -384.94088 -384.94088 -1.6886309 -3.5232913 -2.1093895 0.56678805 -384.94088 0 670400 -384.94088 -384.94088 1.1698456 1.1090544 1.2670455 1.1334369 -384.94088 0 670500 -384.94088 -384.94088 0.12965955 0.52690122 -0.031816887 -0.10610569 -384.94088 0 670600 -384.94088 -384.94088 -3.2424012e-06 -0.0094493863 0.0078258035 0.0016138557 -384.94088 0 670654 -384.94088 -384.94088 0.01069667 -0.0010579915 0.01004475 0.023103251 -384.94088 0 Loop time of 0.588189 on 1 procs for 461 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 = -384.939604084 -384.94088489 -384.94088489 Force two-norm initial, final = 0.418878 1.94865e-05 Force max component initial, final = 0.350594 1.78152e-05 Final line search alpha, max atom move = 1 1.78152e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48622 | 0.48622 | 0.48622 | 0.0 | 82.66 Neigh | 0.027166 | 0.027166 | 0.027166 | 0.0 | 4.62 Comm | 0.031087 | 0.031087 | 0.031087 | 0.0 | 5.29 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.08 Other | | 0.04314 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 670654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670654 -384.90288 -384.90288 138.34548 -169.59618 122.83359 461.79905 -384.90288 0 670700 -384.90412 -384.90412 3.2666745 -8.6533352 10.954311 7.4990481 -384.90412 0 670800 -384.90414 -384.90414 -0.90273617 -1.0080323 -1.0735109 -0.62666528 -384.90414 0 670900 -384.90415 -384.90415 -0.5646867 -0.61259974 -0.1179505 -0.96350985 -384.90415 0 671000 -384.90415 -384.90415 -0.16294159 -0.068522696 -0.42064214 0.00034006768 -384.90415 0 671100 -384.90415 -384.90415 0.0069402611 0.011572535 0.0052712762 0.0039769724 -384.90415 0 671200 -384.90415 -384.90415 0.0013151598 0.0040904051 9.9397873e-06 -0.00015486539 -384.90415 0 671300 -384.90415 -384.90415 0.0001220028 1.5357272e-05 -3.0774171e-05 0.00038142531 -384.90415 0 671400 -384.90415 -384.90415 0.00014176481 -1.8960127e-05 0.00012802255 0.00031623201 -384.90415 0 671500 -384.90415 -384.90415 1.1698361e-08 3.6623449e-08 -1.7076724e-10 -1.3575995e-09 -384.90415 0 671503 -384.90415 -384.90415 -1.5266442e-08 -2.068231e-08 -8.7074515e-09 -1.6409564e-08 -384.90415 0 Loop time of 0.991345 on 1 procs for 849 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.902883266 -384.904145687 -384.904145687 Force two-norm initial, final = 0.411232 2.29781e-11 Force max component initial, final = 0.356198 1.59585e-11 Final line search alpha, max atom move = 1 1.59585e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8379 | 0.8379 | 0.8379 | 0.0 | 84.52 Neigh | 0.02206 | 0.02206 | 0.02206 | 0.0 | 2.23 Comm | 0.026959 | 0.026959 | 0.026959 | 0.0 | 2.72 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.09 Other | | 0.1034 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 671503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671503 -384.86882 -384.86882 154.57543 -98.215397 112.65454 449.28715 -384.86882 0 671600 -384.86992 -384.86992 -3.8532882 -1.8310014 -1.840513 -7.8883501 -384.86992 0 671700 -384.86993 -384.86993 1.2527835 -0.012567198 1.8828219 1.8880957 -384.86993 0 671800 -384.86993 -384.86993 -0.69322994 -0.36227695 -1.440249 -0.27716386 -384.86993 0 671900 -384.86993 -384.86993 0.0036502509 0.013277484 0.0080869705 -0.010413701 -384.86993 0 672000 -384.86993 -384.86993 0.0056953709 0.0053308311 0.0046546877 0.007100594 -384.86993 0 672100 -384.86993 -384.86993 0.012469533 0.016627493 0.011633427 0.0091476792 -384.86993 0 672200 -384.86993 -384.86993 0.0041600966 0.0019269113 0.0024997913 0.0080535872 -384.86993 0 672300 -384.86993 -384.86993 4.0274093e-06 4.6580376e-05 3.1120194e-05 -6.5618342e-05 -384.86993 0 672400 -384.86993 -384.86993 6.7813107e-08 3.3683785e-09 2.7926326e-07 -7.9192315e-08 -384.86993 0 672435 -384.86993 -384.86993 7.9987697e-09 8.2941994e-09 6.5372293e-09 9.1648804e-09 -384.86993 0 Loop time of 1.1883 on 1 procs for 932 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 = -384.868816314 -384.869926736 -384.869926736 Force two-norm initial, final = 0.383839 1.27563e-11 Force max component initial, final = 0.346593 7.06941e-12 Final line search alpha, max atom move = 1 7.06941e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0267 | 1.0267 | 1.0267 | 0.0 | 86.40 Neigh | 0.019572 | 0.019572 | 0.019572 | 0.0 | 1.65 Comm | 0.044244 | 0.044244 | 0.044244 | 0.0 | 3.72 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.08 Other | | 0.0966 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 672435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672435 -384.83974 -384.83974 160.45088 -26.529083 96.315361 411.56635 -384.83974 0 672500 -384.84059 -384.84059 -10.339744 -19.906559 -6.3565263 -4.7561463 -384.84059 0 672600 -384.84061 -384.84061 -0.51512289 -1.9017 1.2018496 -0.84551829 -384.84061 0 672700 -384.84061 -384.84061 0.021572799 0.024533332 0.022088102 0.018096962 -384.84061 0 672800 -384.84061 -384.84061 -0.02105545 -0.016539429 -0.018631539 -0.027995382 -384.84061 0 672900 -384.84061 -384.84061 -0.0017282408 -0.0017346931 -0.0019241808 -0.0015258484 -384.84061 0 673000 -384.84061 -384.84061 -0.00050312902 -0.0015452756 0.00053088474 -0.00049499617 -384.84061 0 673100 -384.84061 -384.84061 -6.3617454e-05 -0.00039083833 0.00020734394 -7.3579735e-06 -384.84061 0 673200 -384.84061 -384.84061 -6.8374871e-06 1.2008931e-06 -2.0197812e-07 -2.1511376e-05 -384.84061 0 673282 -384.84061 -384.84061 -4.2643001e-10 5.0460784e-09 -3.7543874e-09 -2.570981e-09 -384.84061 0 Loop time of 1.86797 on 1 procs for 847 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.839738637 -384.840606 -384.840606 Force two-norm initial, final = 0.342174 6.3755e-12 Force max component initial, final = 0.317544 3.8942e-12 Final line search alpha, max atom move = 1 3.8942e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5431 | 1.5431 | 1.5431 | 0.0 | 82.61 Neigh | 0.081234 | 0.081234 | 0.081234 | 0.0 | 4.35 Comm | 0.10507 | 0.10507 | 0.10507 | 0.0 | 5.62 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.05 Other | | 0.1375 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 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 : 673282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673282 -384.81739 -384.81739 148.99509 22.909895 78.020171 346.05521 -384.81739 0 673300 -384.81786 -384.81786 -5.5194768 -0.55297126 -23.524051 7.5185921 -384.81786 0 673400 -384.81794 -384.81794 9.360217 10.310415 6.5298122 11.240423 -384.81794 0 673500 -384.81794 -384.81794 0.2264297 0.083377956 0.69446555 -0.098554394 -384.81794 0 673600 -384.81794 -384.81794 0.10724594 0.16416721 -0.13326361 0.29083422 -384.81794 0 673700 -384.81794 -384.81794 0.0035018003 0.0044228845 0.0019001103 0.004182406 -384.81794 0 673800 -384.81794 -384.81794 0.00012623592 0.00025044466 2.2933042e-05 0.00010533005 -384.81794 0 673900 -384.81794 -384.81794 2.1875969e-06 3.503575e-07 1.9174245e-06 4.2950086e-06 -384.81794 0 674000 -384.81794 -384.81794 -2.1750798e-09 -1.0128242e-08 -3.6226521e-09 7.2256553e-09 -384.81794 0 674035 -384.81794 -384.81794 -1.0413963e-09 -4.0710614e-09 2.7478887e-10 6.7208373e-10 -384.81794 0 Loop time of 1.36731 on 1 procs for 753 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 = -384.817387001 -384.817936557 -384.817936557 Force two-norm initial, final = 0.285452 9.8394e-12 Force max component initial, final = 0.267044 3.14206e-12 Final line search alpha, max atom move = 1 3.14206e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1619 | 1.1619 | 1.1619 | 0.0 | 84.98 Neigh | 0.02961 | 0.02961 | 0.02961 | 0.0 | 2.17 Comm | 0.028521 | 0.028521 | 0.028521 | 0.0 | 2.09 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.07 Other | | 0.1462 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 674035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674035 -384.80276 -384.80276 112.97351 37.379843 53.27429 248.26639 -384.80276 0 674100 -384.80301 -384.80301 8.661415 11.413675 9.8534277 4.7171423 -384.80301 0 674200 -384.80301 -384.80301 -0.072978361 -0.20932437 0.07618955 -0.085800261 -384.80301 0 674300 -384.80301 -384.80301 0.082429138 0.1555283 -0.051286988 0.1430461 -384.80301 0 674400 -384.80301 -384.80301 0.14783085 0.0062062476 0.4961182 -0.058831885 -384.80301 0 674500 -384.80301 -384.80301 0.031510359 0.068662779 0.0082141144 0.017654184 -384.80301 0 674600 -384.80301 -384.80301 0.0058937458 0.00385245 0.014180211 -0.00035142409 -384.80301 0 674700 -384.80301 -384.80301 0.0028377578 0.0033600803 -0.00055330707 0.0057065002 -384.80301 0 674800 -384.80301 -384.80301 7.0887916e-06 7.4680951e-05 -3.3839089e-05 -1.9575487e-05 -384.80301 0 674900 -384.80301 -384.80301 -1.9198042e-08 6.0981924e-09 -3.4590929e-08 -2.910139e-08 -384.80301 0 674910 -384.80301 -384.80301 -1.1356731e-08 -3.698489e-08 -4.8515149e-10 3.3998496e-09 -384.80301 0 Loop time of 1.41988 on 1 procs for 875 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 = -384.802756488 -384.803011018 -384.803011018 Force two-norm initial, final = 0.204358 4.30504e-11 Force max component initial, final = 0.19161 2.85476e-11 Final line search alpha, max atom move = 1 2.85476e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2185 | 1.2185 | 1.2185 | 0.0 | 85.82 Neigh | 0.037704 | 0.037704 | 0.037704 | 0.0 | 2.66 Comm | 0.047441 | 0.047441 | 0.047441 | 0.0 | 3.34 Output | 0.012256 | 0.012256 | 0.012256 | 0.0 | 0.86 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.07 Other | | 0.1029 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 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 : 674910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674910 -384.79619 -384.79619 65.246957 28.934512 24.70154 142.10482 -384.79619 0 675000 -384.79625 -384.79625 0.41998011 0.86937268 0.20472833 0.18583932 -384.79625 0 675100 -384.79626 -384.79626 0.17370367 0.3693117 0.52509936 -0.37330005 -384.79626 0 675200 -384.79626 -384.79626 -0.01025427 -0.0079718224 -0.0079498314 -0.014841156 -384.79626 0 675300 -384.79626 -384.79626 -0.0011115704 -0.0014713145 -0.0011900506 -0.00067334615 -384.79626 0 675400 -384.79626 -384.79626 -1.1581255e-05 -1.1610703e-05 -1.4171019e-05 -8.9620446e-06 -384.79626 0 675500 -384.79626 -384.79626 -2.3716804e-06 2.4618013e-06 7.3840897e-07 -1.0315251e-05 -384.79626 0 675534 -384.79626 -384.79626 -1.2019526e-07 -2.0981122e-07 -1.0312387e-07 -4.7650686e-08 -384.79626 0 Loop time of 1.46066 on 1 procs for 624 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.796190343 -384.796255222 -384.796255222 Force two-norm initial, final = 0.115709 3.02257e-10 Force max component initial, final = 0.109688 1.61958e-10 Final line search alpha, max atom move = 1 1.61958e-10 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2572 | 1.2572 | 1.2572 | 0.0 | 86.07 Neigh | 0.0084105 | 0.0084105 | 0.0084105 | 0.0 | 0.58 Comm | 0.05441 | 0.05441 | 0.05441 | 0.0 | 3.73 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.06 Other | | 0.1397 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 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 : 675534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675534 -384.79766 -384.79766 10.122201 12.196079 -4.9729054 23.143428 -384.79766 0 675600 -384.79768 -384.79768 0.87935143 1.6455872 1.0069182 -0.01445111 -384.79768 0 675700 -384.79768 -384.79768 0.62308413 -0.068479054 2.0914171 -0.15368568 -384.79768 0 675800 -384.79768 -384.79768 0.011329301 0.036458325 0.019296286 -0.02176671 -384.79768 0 675900 -384.79768 -384.79768 0.039046062 -0.051201301 0.079384992 0.088954495 -384.79768 0 676000 -384.79768 -384.79768 0.00013981163 0.00058160588 -8.3729837e-05 -7.8441146e-05 -384.79768 0 676100 -384.79768 -384.79768 2.2170376e-05 0.00010386824 -6.8167143e-05 3.0810033e-05 -384.79768 0 676200 -384.79768 -384.79768 6.7337947e-06 7.7392273e-06 3.0331245e-06 9.4290325e-06 -384.79768 0 676300 -384.79768 -384.79768 7.1419781e-09 6.2868277e-09 6.4090358e-09 8.7300709e-09 -384.79768 0 676326 -384.79768 -384.79768 5.5087268e-09 9.7657758e-09 1.8300603e-08 -1.1540199e-08 -384.79768 0 Loop time of 1.37438 on 1 procs for 792 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 = -384.797664551 -384.797679024 -384.797679024 Force two-norm initial, final = 0.0253167 1.92661e-11 Force max component initial, final = 0.0178651 1.41271e-11 Final line search alpha, max atom move = 1 1.41271e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2099 | 1.2099 | 1.2099 | 0.0 | 88.03 Neigh | 0.0022199 | 0.0022199 | 0.0022199 | 0.0 | 0.16 Comm | 0.052279 | 0.052279 | 0.052279 | 0.0 | 3.80 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.07 Other | | 0.1088 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 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 : 676326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676326 -384.80703 -384.80703 -43.202526 -5.0806485 -30.871938 -93.654991 -384.80703 0 676400 -384.80715 -384.80715 -0.1830659 -1.64088 -1.0013008 2.0929831 -384.80715 0 676500 -384.80715 -384.80715 -0.2288437 -0.4076474 -0.40202085 0.12313714 -384.80715 0 676600 -384.80715 -384.80715 0.45416015 0.21542701 0.55222708 0.59482637 -384.80715 0 676700 -384.80715 -384.80715 0.053927166 0.012370619 0.081457004 0.067953876 -384.80715 0 676800 -384.80715 -384.80715 0.0068140609 0.015718195 0.0018054386 0.0029185494 -384.80715 0 676900 -384.80715 -384.80715 0.0005630318 0.0021568157 -4.1477889e-06 -0.00046357247 -384.80715 0 677000 -384.80715 -384.80715 0.00027763331 0.00042276286 -0.00020571858 0.00061585565 -384.80715 0 677100 -384.80715 -384.80715 7.9340092e-07 7.8059599e-07 7.839287e-07 8.1567808e-07 -384.80715 0 677124 -384.80715 -384.80715 1.0758974e-08 6.8932431e-08 4.6072469e-08 -8.2727978e-08 -384.80715 0 Loop time of 1.67545 on 1 procs for 798 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 = -384.807026187 -384.807150209 -384.807150209 Force two-norm initial, final = 0.0866294 9.5428e-11 Force max component initial, final = 0.0722957 6.38601e-11 Final line search alpha, max atom move = 1 6.38601e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3682 | 1.3682 | 1.3682 | 0.0 | 81.66 Neigh | 0.0091939 | 0.0091939 | 0.0091939 | 0.0 | 0.55 Comm | 0.09608 | 0.09608 | 0.09608 | 0.0 | 5.73 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.05 Other | | 0.2009 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 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 : 677124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677124 -384.82388 -384.82388 -90.968712 -8.2106916 -52.517062 -212.17838 -384.82388 0 677200 -384.82425 -384.82425 -3.1848587 -6.1705186 -1.6517237 -1.732334 -384.82425 0 677300 -384.82425 -384.82425 -0.42880935 -0.058757048 0.57019518 -1.7978662 -384.82425 0 677400 -384.82425 -384.82425 0.15689119 0.1079903 0.18590876 0.1767745 -384.82425 0 677500 -384.82425 -384.82425 -0.00046356802 -0.0017921056 -0.00044728936 0.00084869089 -384.82425 0 677600 -384.82425 -384.82425 7.9946288e-05 0.00012487989 -1.1876289e-05 0.00012683526 -384.82425 0 677700 -384.82425 -384.82425 9.6749873e-08 -3.7118898e-06 1.1364615e-06 2.8656779e-06 -384.82425 0 677800 -384.82425 -384.82425 3.3351043e-08 -5.9075071e-07 4.179834e-07 2.7282044e-07 -384.82425 0 677833 -384.82425 -384.82425 -3.6371988e-09 -2.7628168e-10 -1.8593341e-09 -8.7759806e-09 -384.82425 0 Loop time of 0.994979 on 1 procs for 709 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 = -384.823881165 -384.824250738 -384.824250738 Force two-norm initial, final = 0.182172 1.15627e-11 Force max component initial, final = 0.163779 6.77421e-12 Final line search alpha, max atom move = 1 6.77421e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84154 | 0.84154 | 0.84154 | 0.0 | 84.58 Neigh | 0.032423 | 0.032423 | 0.032423 | 0.0 | 3.26 Comm | 0.021891 | 0.021891 | 0.021891 | 0.0 | 2.20 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.07 Other | | 0.09826 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 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 : 677833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677833 -384.84743 -384.84743 -120.92927 19.268196 -70.562748 -311.49326 -384.84743 0 677900 -384.84811 -384.84811 19.700144 16.602905 22.51749 19.980037 -384.84811 0 678000 -384.84812 -384.84812 0.82668221 1.4563089 0.72410391 0.29963383 -384.84812 0 678100 -384.84812 -384.84812 0.22246208 0.33615123 0.3247893 0.0064456979 -384.84812 0 678200 -384.84812 -384.84812 0.0087127216 -0.0042314622 0.015636379 0.014733248 -384.84812 0 678300 -384.84812 -384.84812 0.010215984 0.014620856 0.028482212 -0.012455115 -384.84812 0 678400 -384.84812 -384.84812 0.0052326746 0.0031724431 0.0034884741 0.0090371065 -384.84812 0 678493 -384.84812 -384.84812 -0.00022543064 -0.00039146526 0.00013461819 -0.00041944485 -384.84812 0 Loop time of 0.938613 on 1 procs for 660 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 = -384.847429419 -384.848118867 -384.848118867 Force two-norm initial, final = 0.262968 5.34825e-07 Force max component initial, final = 0.240416 3.23751e-07 Final line search alpha, max atom move = 1 3.23751e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78351 | 0.78351 | 0.78351 | 0.0 | 83.48 Neigh | 0.040938 | 0.040938 | 0.040938 | 0.0 | 4.36 Comm | 0.021371 | 0.021371 | 0.021371 | 0.0 | 2.28 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.07 Other | | 0.09198 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678493 -384.87651 -384.87651 -131.84925 72.894504 -84.16789 -384.27436 -384.87651 0 678500 -384.87725 -384.87725 -13.530571 -43.129561 -12.438997 14.976845 -384.87725 0 678600 -384.87752 -384.87752 0.337947 2.6710822 -0.34249987 -1.3147414 -384.87752 0 678700 -384.87753 -384.87753 -0.67596665 0.14309031 -0.35445481 -1.8165355 -384.87753 0 678800 -384.87753 -384.87753 0.10226001 0.034633808 0.18120699 0.090939236 -384.87753 0 678900 -384.87753 -384.87753 0.0050355218 0.076190047 -0.00091059152 -0.06017289 -384.87753 0 679000 -384.87753 -384.87753 0.010958167 0.0020611968 0.00034839754 0.030464907 -384.87753 0 679100 -384.87753 -384.87753 0.008417294 0.0056531782 -0.0041208434 0.023719547 -384.87753 0 679200 -384.87753 -384.87753 0.00043142621 -0.024198453 0.02662533 -0.0011325982 -384.87753 0 679300 -384.87753 -384.87753 -1.8960603e-05 -1.7411955e-05 -8.60647e-06 -3.0863383e-05 -384.87753 0 679400 -384.87753 -384.87753 1.5363179e-07 1.8905365e-07 1.29318e-07 1.4252372e-07 -384.87753 0 679450 -384.87753 -384.87753 1.5205703e-08 6.9541792e-11 2.0091212e-08 2.5456356e-08 -384.87753 0 Loop time of 1.66009 on 1 procs for 957 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 = -384.876509058 -384.87752925 -384.87752925 Force two-norm initial, final = 0.326594 3.05835e-11 Force max component initial, final = 0.29655 1.96467e-11 Final line search alpha, max atom move = 1 1.96467e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3639 | 1.3639 | 1.3639 | 0.0 | 82.16 Neigh | 0.058684 | 0.058684 | 0.058684 | 0.0 | 3.53 Comm | 0.066802 | 0.066802 | 0.066802 | 0.0 | 4.02 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.06 Other | | 0.1695 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679450 -384.90951 -384.90951 -132.89206 129.15171 -96.968588 -430.8593 -384.90951 0 679500 -384.91074 -384.91074 3.5090146 -18.863856 0.030158253 29.360741 -384.91074 0 679600 -384.91077 -384.91077 5.8063941 5.5363405 9.3180985 2.5647432 -384.91077 0 679700 -384.91077 -384.91077 -1.2046438 -0.67912365 -0.8944102 -2.0403974 -384.91077 0 679800 -384.91077 -384.91077 -1.7183897 -2.696423 0.27376912 -2.7325153 -384.91077 0 679900 -384.91077 -384.91077 -0.052956273 -0.10501576 -0.06036759 0.006514525 -384.91077 0 680000 -384.91077 -384.91077 0.065236781 0.0766852 0.073542412 0.04548273 -384.91077 0 680100 -384.91077 -384.91077 0.012988969 0.014684863 0.0094520487 0.014829995 -384.91077 0 680200 -384.91077 -384.91077 -4.0804167e-05 -0.00025893306 0.00013847542 -1.9548591e-06 -384.91077 0 680300 -384.91077 -384.91077 -6.4301939e-06 -1.353876e-05 -2.7667061e-05 2.191524e-05 -384.91077 0 680400 -384.91077 -384.91077 -7.5107143e-08 -4.5811068e-07 3.109271e-07 -7.8137851e-08 -384.91077 0 680443 -384.91077 -384.91077 6.2286441e-08 1.3849406e-07 1.654277e-07 -1.1706244e-07 -384.91077 0 Loop time of 1.32168 on 1 procs for 993 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 = -384.909514347 -384.910773505 -384.910773505 Force two-norm initial, final = 0.373443 2.41059e-10 Force max component initial, final = 0.332446 1.27628e-10 Final line search alpha, max atom move = 1 1.27628e-10 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1091 | 1.1091 | 1.1091 | 0.0 | 83.91 Neigh | 0.043417 | 0.043417 | 0.043417 | 0.0 | 3.28 Comm | 0.034609 | 0.034609 | 0.034609 | 0.0 | 2.62 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.0017686 | 0.0017686 | 0.0017686 | 0.0 | 0.13 Other | | 0.1326 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 83 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680443 -384.94408 -384.94408 -127.85615 168.86398 -109.1312 -443.30123 -384.94408 0 680500 -384.94533 -384.94533 31.930042 9.129247 46.773796 39.887084 -384.94533 0 680600 -384.94539 -384.94539 2.3161883 2.6800306 2.3877577 1.8807766 -384.94539 0 680700 -384.94539 -384.94539 0.6964363 1.0287238 0.70757511 0.35300998 -384.94539 0 680800 -384.94539 -384.94539 -0.17628246 0.079060221 0.31083037 -0.91873798 -384.94539 0 680900 -384.94539 -384.94539 0.11849616 -0.12845354 0.38930611 0.094635912 -384.94539 0 681000 -384.94539 -384.94539 -0.10512421 -0.029726995 -0.14894165 -0.13670399 -384.94539 0 681100 -384.94539 -384.94539 0.0096374149 0.01819615 0.0012574794 0.0094586153 -384.94539 0 681200 -384.94539 -384.94539 1.3555185e-05 3.5577553e-05 3.0793367e-05 -2.5705364e-05 -384.94539 0 681300 -384.94539 -384.94539 1.2643479e-08 2.4312283e-09 2.9559914e-09 3.2543218e-08 -384.94539 0 681400 -384.94539 -384.94539 -3.8538593e-09 -1.9131335e-09 -4.8607812e-09 -4.7876633e-09 -384.94539 0 681404 -384.94539 -384.94539 -4.0298683e-09 -1.1527851e-08 -5.699283e-10 8.1744913e-12 -384.94539 0 Loop time of 1.60589 on 1 procs for 961 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.944080505 -384.945393531 -384.945393531 Force two-norm initial, final = 0.393189 8.94527e-12 Force max component initial, final = 0.341991 8.8897e-12 Final line search alpha, max atom move = 1 8.8897e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3429 | 1.3429 | 1.3429 | 0.0 | 83.62 Neigh | 0.0463 | 0.0463 | 0.0463 | 0.0 | 2.88 Comm | 0.046645 | 0.046645 | 0.046645 | 0.0 | 2.90 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.06 Other | | 0.1689 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 68 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 : 681404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681404 -384.97685 -384.97685 -107.88868 192.66084 -110.82508 -405.50179 -384.97685 0 681500 -384.97796 -384.97796 4.7367084 8.4746628 10.261754 -4.5262919 -384.97796 0 681600 -384.97797 -384.97797 0.52033211 0.75151747 0.17492203 0.63455684 -384.97797 0 681700 -384.97797 -384.97797 -0.061130038 0.40892241 -0.49345947 -0.098853046 -384.97797 0 681800 -384.97797 -384.97797 -0.023804911 -0.072360637 0.052005702 -0.051059799 -384.97797 0 681900 -384.97797 -384.97797 -0.028819125 -0.0087492151 -0.042399415 -0.035308744 -384.97797 0 682000 -384.97797 -384.97797 -0.010852712 -0.01553049 -0.0073073729 -0.0097202723 -384.97797 0 682100 -384.97797 -384.97797 -0.0016376563 0.00096034362 -0.0066259458 0.00075263329 -384.97797 0 682190 -384.97797 -384.97797 -0.00049339711 -0.00097697729 -0.00012386276 -0.00037935128 -384.97797 0 Loop time of 1.05233 on 1 procs for 786 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 = -384.976845157 -384.977972014 -384.977972014 Force two-norm initial, final = 0.37206 8.1531e-07 Force max component initial, final = 0.312778 7.53264e-07 Final line search alpha, max atom move = 1 7.53264e-07 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90936 | 0.90936 | 0.90936 | 0.0 | 86.41 Neigh | 0.023337 | 0.023337 | 0.023337 | 0.0 | 2.22 Comm | 0.02411 | 0.02411 | 0.02411 | 0.0 | 2.29 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.08 Other | | 0.09461 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 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 : 682190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682190 -385.0034 -385.0034 -75.199495 199.23692 -105.70283 -319.13257 -385.0034 0 682200 -385.00396 -385.00396 10.375211 140.11858 -114.55547 5.562523 -385.00396 0 682300 -385.00409 -385.00409 3.057573 1.654247 4.3531582 3.1653139 -385.00409 0 682400 -385.00409 -385.00409 0.078938392 -0.0028083194 0.34009615 -0.10047265 -385.00409 0 682500 -385.00409 -385.00409 -0.24622068 -0.30917509 -0.17958064 -0.24990631 -385.00409 0 682594 -385.00409 -385.00409 -0.034244665 -0.087084875 0.066866481 -0.082515601 -385.00409 0 Loop time of 0.419825 on 1 procs for 404 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 = -385.003396903 -385.004088338 -385.004088338 Force two-norm initial, final = 0.312726 0.00011648 Force max component initial, final = 0.246123 6.71371e-05 Final line search alpha, max atom move = 1 6.71371e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35479 | 0.35479 | 0.35479 | 0.0 | 84.51 Neigh | 0.016045 | 0.016045 | 0.016045 | 0.0 | 3.82 Comm | 0.012408 | 0.012408 | 0.012408 | 0.0 | 2.96 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.09 Other | | 0.03612 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 682594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682594 -385.01893 -385.01893 -19.991184 192.26339 -88.548501 -163.68844 -385.01893 0 682600 -385.01909 -385.01909 -87.582464 -93.878867 -110.69038 -58.178147 -385.01909 0 682700 -385.01915 -385.01915 0.65914335 -2.3061619 1.0994934 3.1840986 -385.01915 0 682800 -385.01915 -385.01915 -0.20529959 -0.20617262 -0.11580677 -0.29391937 -385.01915 0 682900 -385.01915 -385.01915 -0.2263415 -0.1878873 -0.34978387 -0.14135332 -385.01915 0 683000 -385.01915 -385.01915 -0.017277832 0.025470762 -0.068485304 -0.0088189529 -385.01915 0 683100 -385.01915 -385.01915 -0.0095344765 0.013877717 0.011949375 -0.054430522 -385.01915 0 683183 -385.01915 -385.01915 0.021735246 0.027792657 0.030484594 0.0069284859 -385.01915 0 Loop time of 0.606412 on 1 procs for 589 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 = -385.018933232 -385.019150726 -385.019150726 Force two-norm initial, final = 0.211172 3.4861e-05 Force max component initial, final = 0.148265 2.35106e-05 Final line search alpha, max atom move = 1 2.35106e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52253 | 0.52253 | 0.52253 | 0.0 | 86.17 Neigh | 0.012203 | 0.012203 | 0.012203 | 0.0 | 2.01 Comm | 0.017512 | 0.017512 | 0.017512 | 0.0 | 2.89 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.10 Other | | 0.05347 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 683183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683183 -385.01956 -385.01956 40.496765 161.18907 -68.430594 28.731819 -385.01956 0 683200 -385.01959 -385.01959 -1.0468586 3.3065048 -2.1851688 -4.2619118 -385.01959 0 683300 -385.0196 -385.0196 2.3801664 2.0988127 1.7169732 3.3247134 -385.0196 0 683400 -385.0196 -385.0196 0.55926284 0.70081559 0.83196319 0.14500975 -385.0196 0 683500 -385.0196 -385.0196 0.41589451 0.3445899 0.60229195 0.30080167 -385.0196 0 683600 -385.0196 -385.0196 0.71300923 1.2332445 0.7117748 0.1940084 -385.0196 0 683700 -385.0196 -385.0196 0.22718386 0.41649961 0.1501689 0.11488308 -385.0196 0 683800 -385.0196 -385.0196 0.030376285 0.045243666 0.022173382 0.023711807 -385.0196 0 683900 -385.0196 -385.0196 -7.6993878e-05 -0.00097466215 -0.0010426837 0.0017863643 -385.0196 0 684000 -385.0196 -385.0196 1.0149448e-05 6.8331926e-06 1.0882312e-05 1.2732839e-05 -385.0196 0 684100 -385.0196 -385.0196 -8.8742839e-08 -2.0330293e-07 1.3209665e-07 -1.9502224e-07 -385.0196 0 684138 -385.0196 -385.0196 -1.555518e-09 -3.3101386e-10 -7.2784673e-09 2.9429272e-09 -385.0196 0 Loop time of 1.0793 on 1 procs for 955 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 = -385.019557524 -385.019597438 -385.019597438 Force two-norm initial, final = 0.13791 9.53617e-12 Force max component initial, final = 0.124298 5.61354e-12 Final line search alpha, max atom move = 1 5.61354e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94981 | 0.94981 | 0.94981 | 0.0 | 88.00 Neigh | 0.0013647 | 0.0013647 | 0.0013647 | 0.0 | 0.13 Comm | 0.027216 | 0.027216 | 0.027216 | 0.0 | 2.52 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.09 Other | | 0.09977 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 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 : 684138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684138 -385.00369 -385.00369 96.317069 107.24196 -49.532181 231.24143 -385.00369 0 684200 -385.00406 -385.00406 1.1237888 -1.7602117 4.7977969 0.33378112 -385.00406 0 684300 -385.00407 -385.00407 0.5697558 1.0435415 -0.36543544 1.0311613 -385.00407 0 684400 -385.00407 -385.00407 -0.011791233 0.37177546 0.46274706 -0.86989621 -385.00407 0 684500 -385.00407 -385.00407 0.084251534 0.07352529 0.085526739 0.093702574 -385.00407 0 684600 -385.00407 -385.00407 -0.0059525252 -0.0052201031 -0.025439342 0.012801869 -385.00407 0 684700 -385.00407 -385.00407 -0.004670967 -0.0032823069 -0.0040703767 -0.0066602174 -385.00407 0 684800 -385.00407 -385.00407 0.00013993887 0.0004872305 -0.00017987808 0.00011246419 -385.00407 0 684900 -385.00407 -385.00407 -6.0753155e-06 -6.0048337e-06 -6.1091393e-06 -6.1119735e-06 -385.00407 0 684999 -385.00407 -385.00407 8.5089188e-10 3.5672597e-09 2.3295469e-09 -3.344131e-09 -385.00407 0 Loop time of 0.996104 on 1 procs for 861 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 = -385.003692198 -385.004067198 -385.004067198 Force two-norm initial, final = 0.210225 7.81542e-12 Force max component initial, final = 0.178325 2.7511e-12 Final line search alpha, max atom move = 1 2.7511e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87782 | 0.87782 | 0.87782 | 0.0 | 88.13 Neigh | 0.01308 | 0.01308 | 0.01308 | 0.0 | 1.31 Comm | 0.025544 | 0.025544 | 0.025544 | 0.0 | 2.56 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.09 Other | | 0.07864 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 684999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684999 -384.97264 -384.97264 147.77756 44.530178 -30.754366 429.55687 -384.97264 0 685000 -384.97269 -384.97269 -156.62239 -184.57997 -214.3005 -70.98669 -384.97269 0 685100 -384.9738 -384.9738 -5.8734587 -2.9681334 -7.7260624 -6.9261803 -384.9738 0 685200 -384.9738 -384.9738 -0.56835085 -0.62420981 -0.75990126 -0.32094149 -384.9738 0 685300 -384.9738 -384.9738 -0.033676551 -0.37180844 0.24467382 0.026104963 -384.9738 0 685400 -384.9738 -384.9738 0.031916105 -0.17134867 0.28321938 -0.016122388 -384.9738 0 685500 -384.9738 -384.9738 0.0073742818 0.028272055 -0.0043679644 -0.0017812456 -384.9738 0 685600 -384.9738 -384.9738 0.00032251391 0.00080360444 -0.00063587287 0.00079981016 -384.9738 0 685700 -384.9738 -384.9738 1.2380757e-05 4.5639533e-05 1.3283115e-05 -2.1780378e-05 -384.9738 0 685800 -384.9738 -384.9738 1.4626238e-08 2.9057543e-08 7.6635486e-09 7.1576209e-09 -384.9738 0 685851 -384.9738 -384.9738 -6.0085858e-09 -2.7744579e-09 -8.1165726e-09 -7.1347268e-09 -384.9738 0 Loop time of 1.30797 on 1 procs for 852 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 = -384.972643005 -384.973802014 -384.973802014 Force two-norm initial, final = 0.353749 1.0394e-11 Force max component initial, final = 0.331293 6.26114e-12 Final line search alpha, max atom move = 1 6.26114e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1216 | 1.1216 | 1.1216 | 0.0 | 85.75 Neigh | 0.050884 | 0.050884 | 0.050884 | 0.0 | 3.89 Comm | 0.038207 | 0.038207 | 0.038207 | 0.0 | 2.92 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.07 Other | | 0.09615 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 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 : 685851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685851 -384.92998 -384.92998 180.8048 -22.138054 -15.984155 580.5366 -384.92998 0 685900 -384.93199 -384.93199 9.9957868 12.478545 28.437638 -10.928823 -384.93199 0 686000 -384.93208 -384.93208 -0.47766724 -3.2085394 1.8762394 -0.10070176 -384.93208 0 686100 -384.93208 -384.93208 -0.035688959 0.65011302 -0.48391648 -0.27326341 -384.93208 0 686200 -384.93208 -384.93208 0.0071854557 0.024135297 -0.046125274 0.043546344 -384.93208 0 686300 -384.93208 -384.93208 -0.0051604183 0.0048101701 -0.0031869554 -0.01710447 -384.93208 0 686400 -384.93208 -384.93208 0.0012036119 0.0012776402 0.0010631582 0.0012700373 -384.93208 0 686500 -384.93208 -384.93208 -9.9954005e-05 -7.9799426e-05 -0.00025457522 3.4512628e-05 -384.93208 0 686537 -384.93208 -384.93208 0.000151731 0.00013393894 0.00016166876 0.00015958529 -384.93208 0 Loop time of 0.799967 on 1 procs for 686 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.929979293 -384.932082478 -384.932082478 Force two-norm initial, final = 0.475393 2.04129e-07 Force max component initial, final = 0.4478 1.24731e-07 Final line search alpha, max atom move = 1 1.24731e-07 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67904 | 0.67904 | 0.67904 | 0.0 | 84.88 Neigh | 0.036209 | 0.036209 | 0.036209 | 0.0 | 4.53 Comm | 0.022416 | 0.022416 | 0.022416 | 0.0 | 2.80 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.08 Other | | 0.06149 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686537 -384.88012 -384.88012 197.57989 -84.217311 -5.074844 682.03184 -384.88012 0 686600 -384.88287 -384.88287 -0.44234311 -43.080129 6.8445076 34.908592 -384.88287 0 686700 -384.8829 -384.8829 3.2694486 -0.010304644 4.8080934 5.010557 -384.8829 0 686800 -384.8829 -384.8829 -0.81744635 -2.3687624 -0.29821494 0.21463832 -384.8829 0 686900 -384.8829 -384.8829 -0.14260121 -0.43009411 -0.35096319 0.35325367 -384.8829 0 687000 -384.8829 -384.8829 0.095169212 0.20028888 0.081427436 0.0037913182 -384.8829 0 687036 -384.8829 -384.8829 0.024887173 0.038899048 0.063213877 -0.027451405 -384.8829 0 Loop time of 0.935651 on 1 procs for 499 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 = -384.88012355 -384.882902934 -384.882902934 Force two-norm initial, final = 0.562227 6.16231e-05 Force max component initial, final = 0.526191 4.87794e-05 Final line search alpha, max atom move = 1 4.87794e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82173 | 0.82173 | 0.82173 | 0.0 | 87.82 Neigh | 0.023345 | 0.023345 | 0.023345 | 0.0 | 2.50 Comm | 0.029454 | 0.029454 | 0.029454 | 0.0 | 3.15 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.01 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.06 Other | | 0.0605 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 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 : 687036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687036 -384.82691 -384.82691 190.9653 -141.1453 -1.5769507 715.61816 -384.82691 0 687100 -384.82994 -384.82994 16.807062 -19.753169 33.61756 36.556795 -384.82994 0 687200 -384.82998 -384.82998 0.30878457 0.90558149 1.0842217 -1.0634495 -384.82998 0 687300 -384.82998 -384.82998 0.67085339 1.1303689 0.86336837 0.018822939 -384.82998 0 687400 -384.82998 -384.82998 -0.75420513 -0.28570962 -1.7691816 -0.20772418 -384.82998 0 687500 -384.82998 -384.82998 0.17588705 0.07115101 0.42373425 0.032775904 -384.82998 0 687600 -384.82998 -384.82998 0.22763818 0.021391155 0.14450316 0.51702022 -384.82998 0 687700 -384.82998 -384.82998 0.11282171 0.17119709 -0.044063687 0.21133174 -384.82998 0 687800 -384.82998 -384.82998 0.062866305 -0.037940644 0.030434273 0.19610529 -384.82998 0 687900 -384.82998 -384.82998 0.0015118557 0.0018124775 0.0019732395 0.00074985016 -384.82998 0 688000 -384.82998 -384.82998 0.0029360033 0.0029007542 0.00052724585 0.0053800099 -384.82998 0 688100 -384.82998 -384.82998 -8.3146633e-07 3.0733365e-05 2.161418e-05 -5.4841944e-05 -384.82998 0 688200 -384.82998 -384.82998 3.8910273e-08 2.5002771e-07 -9.2303412e-08 -4.0993484e-08 -384.82998 0 688268 -384.82998 -384.82998 7.6437704e-09 -3.9929277e-09 -6.9682068e-09 3.3892446e-08 -384.82998 0 Loop time of 2.56107 on 1 procs for 1232 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 = -384.826909635 -384.829978832 -384.829978832 Force two-norm initial, final = 0.596485 2.7094e-11 Force max component initial, final = 0.552215 2.61478e-11 Final line search alpha, max atom move = 1 2.61478e-11 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2844 | 2.2844 | 2.2844 | 0.0 | 89.20 Neigh | 0.047308 | 0.047308 | 0.047308 | 0.0 | 1.85 Comm | 0.074664 | 0.074664 | 0.074664 | 0.0 | 2.92 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.01 Modify | 0.0014567 | 0.0014567 | 0.0014567 | 0.0 | 0.06 Other | | 0.1529 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 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 : 688268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688268 -384.7734 -384.7734 187.66097 -170.3166 3.7392804 729.56024 -384.7734 0 688300 -384.7763 -384.7763 -37.262802 -56.579178 23.231271 -78.440499 -384.7763 0 688400 -384.7764 -384.7764 -21.797799 -16.99867 -16.368364 -32.026362 -384.7764 0 688500 -384.77645 -384.77645 -8.6215109 -5.6904687 -5.507486 -14.666578 -384.77645 0 688600 -384.77645 -384.77645 -5.2646196 -3.5896167 -3.492105 -8.7121371 -384.77645 0 688700 -384.77645 -384.77645 -0.59023101 -1.0146225 -0.4346017 -0.32146879 -384.77645 0 688800 -384.77645 -384.77645 -0.29305624 0.14722314 -0.47390583 -0.55248603 -384.77645 0 688900 -384.77645 -384.77645 -0.64035586 -1.6063942 -0.44049182 0.12581848 -384.77645 0 689000 -384.77645 -384.77645 -0.29900366 -0.23555735 -0.4237039 -0.23774972 -384.77645 0 689100 -384.77645 -384.77645 -0.018080056 -0.0016493899 -0.026790104 -0.025800674 -384.77645 0 689200 -384.77645 -384.77645 -0.00087265829 -0.0010921014 -0.00080486499 -0.0007210085 -384.77645 0 689292 -384.77645 -384.77645 -7.8164601e-05 -0.00018547738 7.3984264e-06 -5.6414849e-05 -384.77645 0 Loop time of 1.44998 on 1 procs for 1024 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 = -384.773402144 -384.776452917 -384.776452917 Force two-norm initial, final = 0.611661 1.70669e-07 Force max component initial, final = 0.56309 1.43221e-07 Final line search alpha, max atom move = 1 1.43221e-07 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1629 | 1.1629 | 1.1629 | 0.0 | 80.20 Neigh | 0.12846 | 0.12846 | 0.12846 | 0.0 | 8.86 Comm | 0.040879 | 0.040879 | 0.040879 | 0.0 | 2.82 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.08 Other | | 0.1164 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 250 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689292 -384.75486 -384.75486 96.796069 34.986586 -62.784334 318.18596 -384.75486 0 689300 -384.75522 -384.75522 107.3779 200.25502 -1.1369086 123.01559 -384.75522 0 689400 -384.75535 -384.75535 -0.8466466 -6.4287676 0.44513952 3.4436882 -384.75535 0 689500 -384.75535 -384.75535 -0.24094678 -0.26504243 -0.084404556 -0.37339335 -384.75535 0 689600 -384.75535 -384.75535 -0.11633027 -0.14366829 -0.011088492 -0.19423402 -384.75535 0 689700 -384.75535 -384.75535 -0.14878026 -0.12397574 -0.092363234 -0.23000181 -384.75535 0 689800 -384.75535 -384.75535 -0.043370319 -0.032306413 -0.012293533 -0.08551101 -384.75535 0 689900 -384.75535 -384.75535 -0.057414317 -0.1297935 -0.054199235 0.011749781 -384.75535 0 690000 -384.75535 -384.75535 -0.093460723 -0.097810115 -0.14393711 -0.038634944 -384.75535 0 690100 -384.75535 -384.75535 0.0011572793 0.0039808573 0.0087261936 -0.0092352129 -384.75535 0 690200 -384.75535 -384.75535 -4.1440415e-05 4.0057705e-05 -4.0666163e-07 -0.00016397229 -384.75535 0 690300 -384.75535 -384.75535 8.5127397e-08 3.8249653e-08 8.5678597e-08 1.3145394e-07 -384.75535 0 690345 -384.75535 -384.75535 -9.9515663e-09 4.3055656e-08 -2.21999e-08 -5.0710454e-08 -384.75535 0 Loop time of 1.16912 on 1 procs for 1053 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 = -384.754863358 -384.755352073 -384.755352073 Force two-norm initial, final = 0.262315 6.10723e-11 Force max component initial, final = 0.245633 3.91446e-11 Final line search alpha, max atom move = 1 3.91446e-11 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0096 | 1.0096 | 1.0096 | 0.0 | 86.35 Neigh | 0.014887 | 0.014887 | 0.014887 | 0.0 | 1.27 Comm | 0.03401 | 0.03401 | 0.03401 | 0.0 | 2.91 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.0011308 | 0.0011308 | 0.0011308 | 0.0 | 0.10 Other | | 0.1093 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 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 : 690345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690345 -384.70021 -384.70021 196.82543 -153.93918 7.0433291 737.37213 -384.70021 0 690400 -384.70312 -384.70312 17.727682 22.314132 18.443782 12.425133 -384.70312 0 690500 -384.70316 -384.70316 -1.0731755 -1.4114957 -0.73484178 -1.073189 -384.70316 0 690600 -384.70316 -384.70316 -1.1820506 -2.1716731 -1.0829851 -0.29149347 -384.70316 0 690700 -384.70316 -384.70316 -1.8243126 -2.8255344 -1.3102686 -1.3371346 -384.70316 0 690800 -384.70317 -384.70317 -0.13076066 0.15034364 -0.30516227 -0.23746337 -384.70317 0 690900 -384.70317 -384.70317 -0.079946194 -0.072988075 -0.19140168 0.024551172 -384.70317 0 691000 -384.70317 -384.70317 -0.0028157035 0.00022863319 -0.004685899 -0.0039898448 -384.70317 0 691100 -384.70317 -384.70317 0.0033712098 0.0038629933 0.0034908422 0.0027597938 -384.70317 0 691200 -384.70317 -384.70317 4.5065713e-07 3.8384198e-07 5.7581774e-07 3.9231166e-07 -384.70317 0 691300 -384.70317 -384.70317 8.1285343e-09 6.9608307e-08 -1.4519923e-08 -3.0702781e-08 -384.70317 0 691344 -384.70317 -384.70317 4.9750141e-08 3.3193127e-08 7.5672712e-08 4.0384585e-08 -384.70317 0 Loop time of 1.94051 on 1 procs for 999 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 = -384.700205531 -384.703165299 -384.703165299 Force two-norm initial, final = 0.613454 7.21786e-11 Force max component initial, final = 0.569301 5.84357e-11 Final line search alpha, max atom move = 1 5.84357e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6649 | 1.6649 | 1.6649 | 0.0 | 85.80 Neigh | 0.059921 | 0.059921 | 0.059921 | 0.0 | 3.09 Comm | 0.046854 | 0.046854 | 0.046854 | 0.0 | 2.41 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.0011213 | 0.0011213 | 0.0011213 | 0.0 | 0.06 Other | | 0.1675 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 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 : 691344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691344 -384.65399 -384.65399 201.19208 -111.46117 17.720932 697.31647 -384.65399 0 691400 -384.65651 -384.65651 2.1047126 8.5192598 -12.655817 10.450695 -384.65651 0 691500 -384.65654 -384.65654 8.8512434 14.178884 15.26923 -2.8943835 -384.65654 0 691600 -384.65654 -384.65654 3.0658846 4.2264241 4.4060589 0.56517068 -384.65654 0 691700 -384.65655 -384.65655 -0.21845562 -0.22670009 -0.22206833 -0.20659845 -384.65655 0 691800 -384.65655 -384.65655 -0.16074978 0.0023045722 -0.14215507 -0.34239885 -384.65655 0 691900 -384.65655 -384.65655 0.23372136 0.3304159 0.14941511 0.22133308 -384.65655 0 691930 -384.65655 -384.65655 -0.0022807284 -0.013606646 0.0038827539 0.0028817067 -384.65655 0 Loop time of 1.46971 on 1 procs for 586 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.65398743 -384.656545793 -384.656545793 Force two-norm initial, final = 0.573983 1.65522e-05 Force max component initial, final = 0.538495 1.05119e-05 Final line search alpha, max atom move = 1 1.05119e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1713 | 1.1713 | 1.1713 | 0.0 | 79.69 Neigh | 0.087695 | 0.087695 | 0.087695 | 0.0 | 5.97 Comm | 0.05284 | 0.05284 | 0.05284 | 0.0 | 3.60 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.05 Other | | 0.1571 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 114 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691930 -384.6151 -384.6151 199.31681 -54.964632 26.896038 626.01903 -384.6151 0 692000 -384.61703 -384.61703 20.410812 13.085916 8.609571 39.53695 -384.61703 0 692100 -384.61707 -384.61707 4.6731258 -0.022215942 -1.0833512 15.124945 -384.61707 0 692200 -384.61707 -384.61707 1.6039576 -0.28499468 -0.58765375 5.6845213 -384.61707 0 692300 -384.61707 -384.61707 -0.10874877 -0.13081329 -0.2302788 0.034845791 -384.61707 0 692400 -384.61707 -384.61707 -0.099399857 0.22923285 -0.30712144 -0.22031098 -384.61707 0 692500 -384.61707 -384.61707 -0.026671236 -0.076731318 0.0116258 -0.01490819 -384.61707 0 692600 -384.61707 -384.61707 -0.0098858825 0.002348168 -0.03286729 0.00086147479 -384.61707 0 692700 -384.61707 -384.61707 8.1852161e-07 -1.5716826e-06 -4.1179755e-06 8.1452229e-06 -384.61707 0 692759 -384.61707 -384.61707 -8.0767393e-09 -2.377753e-08 -3.8251532e-08 3.7798844e-08 -384.61707 0 Loop time of 1.42535 on 1 procs for 829 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 = -384.615102622 -384.617071707 -384.617071707 Force two-norm initial, final = 0.509949 1.09452e-10 Force max component initial, final = 0.483557 2.95535e-11 Final line search alpha, max atom move = 1 2.95535e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1076 | 1.1076 | 1.1076 | 0.0 | 77.71 Neigh | 0.12708 | 0.12708 | 0.12708 | 0.0 | 8.92 Comm | 0.053769 | 0.053769 | 0.053769 | 0.0 | 3.77 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.07 Other | | 0.1357 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 209 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692759 -384.58395 -384.58395 173.28081 -27.517244 21.409005 525.95066 -384.58395 0 692800 -384.58527 -384.58527 -5.7989771 -17.252194 -10.957854 10.813116 -384.58527 0 692900 -384.58533 -384.58533 2.7861806 4.5573299 4.4568163 -0.65560437 -384.58533 0 693000 -384.58533 -384.58533 2.138813 2.8903169 2.8388009 0.6873211 -384.58533 0 693100 -384.58533 -384.58533 -2.1186235 -1.4269461 -1.4618942 -3.4670302 -384.58533 0 693200 -384.58533 -384.58533 -0.026107621 0.023216091 -0.085985975 -0.01555298 -384.58533 0 693300 -384.58533 -384.58533 -0.01985221 0.00092463186 -0.02296619 -0.037515071 -384.58533 0 693400 -384.58533 -384.58533 -0.025167037 -0.011261673 -0.048399058 -0.015840382 -384.58533 0 693457 -384.58533 -384.58533 0.010995821 -0.0035787456 0.019626138 0.016940071 -384.58533 0 Loop time of 1.49425 on 1 procs for 698 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 = -384.583952006 -384.585326891 -384.585326891 Force two-norm initial, final = 0.426473 2.56593e-05 Force max component initial, final = 0.406355 1.51667e-05 Final line search alpha, max atom move = 1 1.51667e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2721 | 1.2721 | 1.2721 | 0.0 | 85.14 Neigh | 0.046996 | 0.046996 | 0.046996 | 0.0 | 3.15 Comm | 0.039464 | 0.039464 | 0.039464 | 0.0 | 2.64 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.06 Other | | 0.1346 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 73 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 : 693457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693457 -384.5604 -384.5604 130.05651 -31.884233 10.651843 411.40193 -384.5604 0 693500 -384.56116 -384.56116 7.2663231 5.1076066 31.825713 -15.13435 -384.56116 0 693600 -384.5612 -384.5612 -5.6673699 -1.0072903 0.27459166 -16.269411 -384.5612 0 693700 -384.5612 -384.5612 -1.3213578 0.58559673 -0.18422252 -4.3654477 -384.5612 0 693800 -384.5612 -384.5612 -0.44245861 -0.55700785 -0.66096654 -0.10940145 -384.5612 0 693900 -384.5612 -384.5612 0.41196441 0.28112561 0.32996654 0.62480107 -384.5612 0 694000 -384.5612 -384.5612 -0.059522406 7.067469e-05 -0.11393818 -0.064699716 -384.5612 0 694100 -384.5612 -384.5612 -0.027160423 -0.01778392 -0.029581104 -0.034116245 -384.5612 0 694200 -384.5612 -384.5612 0.052745125 0.059708517 0.040218072 0.058308786 -384.5612 0 694300 -384.5612 -384.5612 -0.010569237 -0.012163897 -0.010333115 -0.0092106994 -384.5612 0 694301 -384.5612 -384.5612 0.00010752466 -0.0012787549 0.0016877089 -8.6380008e-05 -384.5612 0 Loop time of 1.62676 on 1 procs for 844 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.560402748 -384.561203193 -384.561203193 Force two-norm initial, final = 0.332975 1.95034e-06 Force max component initial, final = 0.317924 1.30444e-06 Final line search alpha, max atom move = 1 1.30444e-06 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2835 | 1.2835 | 1.2835 | 0.0 | 78.90 Neigh | 0.14251 | 0.14251 | 0.14251 | 0.0 | 8.76 Comm | 0.080393 | 0.080393 | 0.080393 | 0.0 | 4.94 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.05 Other | | 0.1193 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 183 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694301 -384.54439 -384.54439 85.667021 -39.505268 4.07786 292.42847 -384.54439 0 694400 -384.54475 -384.54475 -6.8031055 -10.631078 -9.8060701 0.027831217 -384.54475 0 694500 -384.54476 -384.54476 -2.4925495 -3.4106475 -3.2372085 -0.82979258 -384.54476 0 694600 -384.54476 -384.54476 0.019285784 0.1500478 0.22893544 -0.32112588 -384.54476 0 694700 -384.54476 -384.54476 0.28551614 0.31708524 0.12742106 0.41204212 -384.54476 0 694800 -384.54476 -384.54476 -0.0015781734 0.0037950851 -0.0035300338 -0.0049995717 -384.54476 0 694900 -384.54476 -384.54476 -1.6015686e-05 -9.3744458e-05 5.369249e-05 -7.9950905e-06 -384.54476 0 695000 -384.54476 -384.54476 8.7298972e-06 4.8724505e-06 1.4150341e-07 2.1175738e-05 -384.54476 0 695100 -384.54476 -384.54476 3.1866656e-08 6.2562993e-09 5.4663199e-08 3.4680471e-08 -384.54476 0 695114 -384.54476 -384.54476 -1.9440003e-08 -2.2979682e-08 -2.4762327e-08 -1.0577999e-08 -384.54476 0 Loop time of 1.20504 on 1 procs for 813 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.544392298 -384.544760013 -384.544760013 Force two-norm initial, final = 0.236818 2.96613e-11 Force max component initial, final = 0.226017 1.91408e-11 Final line search alpha, max atom move = 1 1.91408e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0268 | 1.0268 | 1.0268 | 0.0 | 85.21 Neigh | 0.03545 | 0.03545 | 0.03545 | 0.0 | 2.94 Comm | 0.036901 | 0.036901 | 0.036901 | 0.0 | 3.06 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.07 Other | | 0.1049 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 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 : 695114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695114 -384.53646 -384.53646 48.561001 -21.952798 -0.3660928 168.00189 -384.53646 0 695200 -384.53657 -384.53657 -0.56669828 -1.7412389 -0.022071941 0.063216035 -384.53657 0 695300 -384.53657 -384.53657 0.046985054 -0.0078666099 0.054314633 0.094507138 -384.53657 0 695400 -384.53657 -384.53657 0.095772912 -0.10202357 0.10217585 0.28716646 -384.53657 0 695500 -384.53657 -384.53657 0.088507183 -0.02060505 0.13876607 0.14736053 -384.53657 0 695600 -384.53657 -384.53657 0.020148569 0.027159824 0.0082096735 0.025076211 -384.53657 0 695700 -384.53657 -384.53657 0.053168082 0.085545908 0.020678697 0.053279642 -384.53657 0 695784 -384.53657 -384.53657 0.02170599 0.019178612 0.02912494 0.016814418 -384.53657 0 Loop time of 0.898527 on 1 procs for 670 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 = -384.536460265 -384.536570606 -384.536570606 Force two-norm initial, final = 0.134986 4.50075e-05 Force max component initial, final = 0.129861 2.25144e-05 Final line search alpha, max atom move = 1 2.25144e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77407 | 0.77407 | 0.77407 | 0.0 | 86.15 Neigh | 0.0066252 | 0.0066252 | 0.0066252 | 0.0 | 0.74 Comm | 0.031355 | 0.031355 | 0.031355 | 0.0 | 3.49 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.07 Other | | 0.08574 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 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 : 695784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695784 -384.53707 -384.53707 25.466504 26.363163 0.81387973 49.222469 -384.53707 0 695800 -384.53708 -384.53708 1.9513019 1.7292432 3.3483423 0.77632027 -384.53708 0 695900 -384.53708 -384.53708 0.046421517 0.020101681 -0.13864444 0.2578073 -384.53708 0 696000 -384.53708 -384.53708 -0.038748367 -0.17865388 -0.076871098 0.13927988 -384.53708 0 696100 -384.53708 -384.53708 0.0028078431 0.0055499755 0.0035276766 -0.00065412279 -384.53708 0 696200 -384.53708 -384.53708 -0.0005425012 -0.00079429557 -0.00038561439 -0.00044759365 -384.53708 0 696300 -384.53708 -384.53708 3.6806009e-08 -1.1104302e-07 -1.3626316e-07 3.5772421e-07 -384.53708 0 696400 -384.53708 -384.53708 1.5818149e-08 2.7102971e-08 7.8732389e-09 1.2478237e-08 -384.53708 0 696403 -384.53708 -384.53708 -2.0763276e-09 -1.2712747e-09 -2.1222931e-09 -2.835415e-09 -384.53708 0 Loop time of 1.27176 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 = -384.537069767 -384.537080268 -384.537080268 Force two-norm initial, final = 0.0440458 6.06537e-12 Force max component initial, final = 0.0380501 2.19184e-12 Final line search alpha, max atom move = 1 2.19184e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1767 | 1.1767 | 1.1767 | 0.0 | 92.53 Neigh | 0.0042222 | 0.0042222 | 0.0042222 | 0.0 | 0.33 Comm | 0.017882 | 0.017882 | 0.017882 | 0.0 | 1.41 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.05 Other | | 0.07216 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696403 -384.54604 -384.54604 -4.0676954 65.052921 1.2309982 -78.487006 -384.54604 0 696500 -384.5461 -384.5461 -3.2665817 -0.99255373 -0.79666782 -8.0105234 -384.5461 0 696600 -384.5461 -384.5461 -0.92085769 0.30559952 -0.12796961 -2.940203 -384.5461 0 696700 -384.5461 -384.5461 -0.26380515 -0.59135429 -0.62780864 0.42774749 -384.5461 0 696800 -384.5461 -384.5461 -0.42227174 -0.20904507 -0.65924764 -0.3985225 -384.5461 0 696900 -384.5461 -384.5461 -0.032515631 0.052593974 -0.080162124 -0.069978743 -384.5461 0 696925 -384.5461 -384.5461 -0.010836731 0.0027992198 -0.033527008 -0.0017824063 -384.5461 0 Loop time of 0.578379 on 1 procs for 522 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.546040466 -384.546103642 -384.546103642 Force two-norm initial, final = 0.0840295 3.36689e-05 Force max component initial, final = 0.0606739 2.59179e-05 Final line search alpha, max atom move = 1 2.59179e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51129 | 0.51129 | 0.51129 | 0.0 | 88.40 Neigh | 0.0040147 | 0.0040147 | 0.0040147 | 0.0 | 0.69 Comm | 0.014975 | 0.014975 | 0.014975 | 0.0 | 2.59 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.09 Other | | 0.04749 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696925 -384.56266 -384.56266 -56.033399 62.128223 -2.7711583 -227.45726 -384.56266 0 697000 -384.56296 -384.56296 -2.8840336 -5.67961 3.422439 -6.3949298 -384.56296 0 697100 -384.56297 -384.56297 -3.7320175 -0.37804178 -0.8511896 -9.966821 -384.56297 0 697200 -384.56297 -384.56297 -0.88502663 0.23910214 0.031687312 -2.9258694 -384.56297 0 697300 -384.56297 -384.56297 -0.15316613 -0.16160884 -0.21261766 -0.085271891 -384.56297 0 697400 -384.56297 -384.56297 0.077455167 -0.085643081 0.1185569 0.19945169 -384.56297 0 697500 -384.56297 -384.56297 0.063752885 -0.028875932 0.010149789 0.2099848 -384.56297 0 697600 -384.56297 -384.56297 -0.0043572527 0.009162515 -0.00098242304 -0.02125185 -384.56297 0 697700 -384.56297 -384.56297 0.0033299822 0.0036471749 0.0023021462 0.0040406255 -384.56297 0 697800 -384.56297 -384.56297 -1.4781076e-05 -0.00014573328 -9.9422748e-05 0.0002008128 -384.56297 0 697849 -384.56297 -384.56297 -8.2509721e-06 -4.963213e-05 -3.9524489e-05 6.4403703e-05 -384.56297 0 Loop time of 1.11504 on 1 procs for 924 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.562658136 -384.562971279 -384.562971279 Force two-norm initial, final = 0.191944 7.10561e-08 Force max component initial, final = 0.175831 4.97884e-08 Final line search alpha, max atom move = 1 4.97884e-08 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96156 | 0.96156 | 0.96156 | 0.0 | 86.24 Neigh | 0.026107 | 0.026107 | 0.026107 | 0.0 | 2.34 Comm | 0.027491 | 0.027491 | 0.027491 | 0.0 | 2.47 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.08 Other | | 0.09884 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 697849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697849 -384.58647 -384.58647 -121.19325 32.016499 -13.676442 -381.91981 -384.58647 0 697900 -384.5872 -384.5872 15.519931 23.730581 36.306428 -13.477215 -384.5872 0 698000 -384.58723 -384.58723 5.3235875 8.3634141 9.0331812 -1.4258329 -384.58723 0 698100 -384.58724 -384.58724 3.6321671 5.0773597 5.3817304 0.43741108 -384.58724 0 698200 -384.58724 -384.58724 -0.77907705 0.0042796583 -0.30860879 -2.032902 -384.58724 0 698300 -384.58724 -384.58724 -0.077199591 -0.29424456 0.095605851 -0.032960062 -384.58724 0 698400 -384.58724 -384.58724 1.8223399e-05 -0.068572831 0.0037669654 0.064860536 -384.58724 0 698500 -384.58724 -384.58724 3.8117006e-05 -0.00012898326 0.00035776391 -0.00011442963 -384.58724 0 698600 -384.58724 -384.58724 -6.5617923e-06 -1.4598691e-05 2.4108461e-06 -7.4975322e-06 -384.58724 0 698674 -384.58724 -384.58724 4.9494162e-08 9.2557531e-08 6.1176149e-08 -5.2511956e-09 -384.58724 0 Loop time of 1.06665 on 1 procs for 825 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 = -384.586471802 -384.587240065 -384.587240065 Force two-norm initial, final = 0.310131 8.79752e-11 Force max component initial, final = 0.295211 7.15296e-11 Final line search alpha, max atom move = 1 7.15296e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8644 | 0.8644 | 0.8644 | 0.0 | 81.04 Neigh | 0.078385 | 0.078385 | 0.078385 | 0.0 | 7.35 Comm | 0.045273 | 0.045273 | 0.045273 | 0.0 | 4.24 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.08 Other | | 0.07764 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 150 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698674 -384.61781 -384.61781 -180.26475 13.619071 -26.588104 -527.82523 -384.61781 0 698700 -384.61909 -384.61909 30.769791 15.142379 86.635955 -9.4689596 -384.61909 0 698800 -384.61923 -384.61923 18.292893 30.151082 32.556459 -7.828863 -384.61923 0 698900 -384.61926 -384.61926 3.2864116 5.5081958 5.864645 -1.513606 -384.61926 0 699000 -384.61926 -384.61926 2.5181857 3.4609247 3.5639989 0.52963343 -384.61926 0 699100 -384.61926 -384.61926 -0.2321926 -0.73240281 0.397912 -0.362087 -384.61926 0 699200 -384.61926 -384.61926 0.10827639 -0.060563759 0.13667096 0.24872198 -384.61926 0 699300 -384.61926 -384.61926 0.080657075 0.20251636 0.15013895 -0.11068408 -384.61926 0 699400 -384.61926 -384.61926 0.00044143735 -0.0005601215 -0.0025302485 0.0044146821 -384.61926 0 699461 -384.61926 -384.61926 -0.00015112104 0.00058273556 0.0010650126 -0.0021011113 -384.61926 0 Loop time of 1.50345 on 1 procs for 787 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.617811361 -384.619260594 -384.619260594 Force two-norm initial, final = 0.426004 2.62471e-06 Force max component initial, final = 0.407933 1.62396e-06 Final line search alpha, max atom move = 1 1.62396e-06 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2248 | 1.2248 | 1.2248 | 0.0 | 81.47 Neigh | 0.13389 | 0.13389 | 0.13389 | 0.0 | 8.91 Comm | 0.049705 | 0.049705 | 0.049705 | 0.0 | 3.31 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.05 Other | | 0.09405 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 272 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699461 -384.65746 -384.65746 -211.02178 35.466276 -29.288286 -639.24334 -384.65746 0 699500 -384.65939 -384.65939 -7.7666969 20.517433 24.446905 -68.264429 -384.65939 0 699600 -384.65958 -384.65958 -13.483549 -9.2763766 -8.5378279 -22.636443 -384.65958 0 699700 -384.65959 -384.65959 -4.7437096 -2.0884768 -1.9139214 -10.228731 -384.65959 0 699800 -384.6596 -384.6596 -1.7636125 -0.060749524 0.037236253 -5.2673241 -384.6596 0 699900 -384.6596 -384.6596 1.2018042 1.9516599 0.7470972 0.90665543 -384.6596 0 700000 -384.6596 -384.6596 -0.033715332 0.011418524 -0.055622549 -0.056941973 -384.6596 0 700100 -384.6596 -384.6596 0.0013859048 -0.027827485 0.019821807 0.012163392 -384.6596 0 700200 -384.6596 -384.6596 -0.00051193196 0.0046013439 0.0037277949 -0.0098649346 -384.6596 0 700300 -384.6596 -384.6596 5.8852852e-06 -3.6714968e-05 6.2316962e-05 -7.9461388e-06 -384.6596 0 700319 -384.6596 -384.6596 5.3044191e-07 -2.2123982e-06 2.7990607e-06 1.0046633e-06 -384.6596 0 Loop time of 1.36005 on 1 procs for 858 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 = -384.657460438 -384.659599022 -384.659599022 Force two-norm initial, final = 0.516176 3.66987e-09 Force max component initial, final = 0.493926 2.16216e-09 Final line search alpha, max atom move = 1 2.16216e-09 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0021 | 1.0021 | 1.0021 | 0.0 | 73.68 Neigh | 0.21407 | 0.21407 | 0.21407 | 0.0 | 15.74 Comm | 0.033511 | 0.033511 | 0.033511 | 0.0 | 2.46 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.06 Other | | 0.1093 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 242 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700319 -384.70515 -384.70515 -221.09245 79.589576 -24.60149 -718.26544 -384.70515 0 700400 -384.70787 -384.70787 -39.265897 -53.102684 -25.990298 -38.704709 -384.70787 0 700500 -384.70791 -384.70791 -1.1448318 -2.6611934 -2.9748509 2.2015491 -384.70791 0 700600 -384.70791 -384.70791 0.078403797 0.087749696 -0.1667722 0.31423389 -384.70791 0 700700 -384.70791 -384.70791 -0.034731816 -0.26619095 0.31334353 -0.15134803 -384.70791 0 700800 -384.70791 -384.70791 -0.0097446718 -0.019678767 -0.010191685 0.00063643689 -384.70791 0 700900 -384.70791 -384.70791 -4.2040202e-05 -4.6419331e-05 -4.0408671e-05 -3.9292603e-05 -384.70791 0 700997 -384.70791 -384.70791 3.4932586e-09 -2.7517542e-08 5.814325e-10 3.7415886e-08 -384.70791 0 Loop time of 1.11439 on 1 procs for 678 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 = -384.705150997 -384.707906596 -384.707906596 Force two-norm initial, final = 0.582952 7.72776e-11 Force max component initial, final = 0.554834 2.89068e-11 Final line search alpha, max atom move = 1 2.89068e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95148 | 0.95148 | 0.95148 | 0.0 | 85.38 Neigh | 0.049323 | 0.049323 | 0.049323 | 0.0 | 4.43 Comm | 0.038189 | 0.038189 | 0.038189 | 0.0 | 3.43 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.06 Other | | 0.0746 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700997 -384.75949 -384.75949 -220.76379 115.52127 -14.394517 -763.41812 -384.75949 0 701000 -384.76006 -384.76006 101.43964 -481.14297 -48.648716 834.11061 -384.76006 0 701100 -384.76264 -384.76264 1.6902664 -35.934693 50.04356 -9.0380685 -384.76264 0 701200 -384.76268 -384.76268 1.7695501 0.16006713 -2.0522085 7.2007918 -384.76268 0 701300 -384.76268 -384.76268 -0.2661247 -0.33018946 0.49790408 -0.96608872 -384.76268 0 701400 -384.76268 -384.76268 0.32194174 0.38241107 0.28420734 0.29920682 -384.76268 0 701500 -384.76268 -384.76268 0.0013795939 -0.012310094 0.0084202029 0.0080286731 -384.76268 0 701600 -384.76268 -384.76268 8.4248045e-05 -0.00063359283 0.00074459291 0.00014174405 -384.76268 0 701700 -384.76268 -384.76268 4.3780755e-07 -5.9261495e-06 6.6458652e-06 5.9370686e-07 -384.76268 0 701800 -384.76268 -384.76268 -3.8850012e-09 -1.5295542e-08 6.8317673e-09 -3.1912293e-09 -384.76268 0 701845 -384.76268 -384.76268 -1.1813823e-09 -2.0416466e-09 -6.076413e-10 -8.9485911e-10 -384.76268 0 Loop time of 1.12505 on 1 procs for 848 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.75948741 -384.762682143 -384.762682143 Force two-norm initial, final = 0.623946 2.056e-12 Force max component initial, final = 0.589547 1.5759e-12 Final line search alpha, max atom move = 1 1.5759e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94982 | 0.94982 | 0.94982 | 0.0 | 84.42 Neigh | 0.04306 | 0.04306 | 0.04306 | 0.0 | 3.83 Comm | 0.027986 | 0.027986 | 0.027986 | 0.0 | 2.49 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.07 Other | | 0.1032 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701845 -384.81804 -384.81804 -221.64757 119.27747 -9.9590568 -774.26111 -384.81804 0 701900 -384.82144 -384.82144 4.769304 14.392237 -58.191121 58.106796 -384.82144 0 702000 -384.82154 -384.82154 -11.6892 -9.8774249 -9.2067053 -15.98347 -384.82154 0 702100 -384.82155 -384.82155 -2.5516349 -1.832486 -1.7329466 -4.0894722 -384.82155 0 702200 -384.82155 -384.82155 -0.17424334 -0.22353549 -0.20710682 -0.092087706 -384.82155 0 702300 -384.82155 -384.82155 0.48619737 0.54789401 -0.1279234 1.0386215 -384.82155 0 702400 -384.82155 -384.82155 0.037339905 0.048831529 0.0064294174 0.056758767 -384.82155 0 702500 -384.82155 -384.82155 0.2009849 0.27481425 -0.10519882 0.43333927 -384.82155 0 702600 -384.82155 -384.82155 0.0023604203 0.0016797873 0.0036546359 0.0017468376 -384.82155 0 702700 -384.82155 -384.82155 0.0075904013 0.0057015093 0.013946048 0.0031236469 -384.82155 0 702800 -384.82155 -384.82155 0.00032956163 0.00032665529 0.00049917375 0.00016285585 -384.82155 0 702900 -384.82155 -384.82155 4.5493183e-07 6.5292612e-05 -7.8132829e-05 1.4205013e-05 -384.82155 0 703000 -384.82155 -384.82155 3.1246604e-08 2.2282751e-08 4.7160713e-08 2.4296349e-08 -384.82155 0 703068 -384.82155 -384.82155 -1.5647236e-09 1.6915649e-09 -6.3413761e-09 -4.4359668e-11 -384.82155 0 Loop time of 1.74835 on 1 procs for 1223 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 = -384.818044782 -384.82155187 -384.82155187 Force two-norm initial, final = 0.634577 6.02789e-12 Force max component initial, final = 0.597762 4.89456e-12 Final line search alpha, max atom move = 1 4.89456e-12 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4668 | 1.4668 | 1.4668 | 0.0 | 83.89 Neigh | 0.10425 | 0.10425 | 0.10425 | 0.0 | 5.96 Comm | 0.047573 | 0.047573 | 0.047573 | 0.0 | 2.72 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.02 Modify | 0.0011988 | 0.0011988 | 0.0011988 | 0.0 | 0.07 Other | | 0.1283 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 216 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703068 -384.87817 -384.87817 -225.97936 94.761253 -11.54596 -761.15337 -384.87817 0 703100 -384.88147 -384.88147 36.156552 54.688093 16.7587 37.022863 -384.88147 0 703200 -384.88167 -384.88167 2.4397632 7.8265802 5.3730596 -5.8803502 -384.88167 0 703300 -384.88168 -384.88168 2.3490275 5.2119345 5.9119883 -4.0768403 -384.88168 0 703400 -384.88168 -384.88168 1.8200453 2.8638376 2.9788802 -0.38258179 -384.88168 0 703500 -384.88168 -384.88168 -0.99502536 -1.4541572 -0.21006314 -1.3208558 -384.88168 0 703600 -384.88168 -384.88168 -0.29002098 -0.12063021 -0.35060325 -0.39882947 -384.88168 0 703700 -384.88168 -384.88168 -0.32302313 -0.28138164 -0.52640203 -0.16128572 -384.88168 0 703800 -384.88168 -384.88168 -0.049927578 0.049810021 -0.087177482 -0.11241527 -384.88168 0 703900 -384.88168 -384.88168 0.054344711 0.046707034 -0.086147369 0.20247447 -384.88168 0 704000 -384.88168 -384.88168 -0.0075968948 -0.022049662 -0.0090292989 0.0082882764 -384.88168 0 704100 -384.88168 -384.88168 -0.00036569637 -0.00029702533 -0.00048023778 -0.00031982601 -384.88168 0 704200 -384.88168 -384.88168 3.5751898e-09 -7.0903628e-08 8.7766023e-08 -6.1368257e-09 -384.88168 0 704252 -384.88168 -384.88168 -1.3205605e-08 -9.8848941e-08 6.1406113e-08 -2.1739864e-09 -384.88168 0 Loop time of 2.72131 on 1 procs for 1184 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 = -384.878167491 -384.881682216 -384.881682216 Force two-norm initial, final = 0.622714 1.09433e-10 Force max component initial, final = 0.587483 7.62566e-11 Final line search alpha, max atom move = 1 7.62566e-11 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2335 | 2.2335 | 2.2335 | 0.0 | 82.08 Neigh | 0.1025 | 0.1025 | 0.1025 | 0.0 | 3.77 Comm | 0.12928 | 0.12928 | 0.12928 | 0.0 | 4.75 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.001256 | 0.001256 | 0.001256 | 0.0 | 0.05 Other | | 0.2545 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 171 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704252 -384.93639 -384.93639 -228.49593 52.335771 -13.585223 -724.23835 -384.93639 0 704300 -384.9395 -384.9395 0.78302091 -1.2602065 6.4831728 -2.8739035 -384.9395 0 704400 -384.93965 -384.93965 -2.9454048 -0.15908681 -6.4019703 -2.2751571 -384.93965 0 704500 -384.93965 -384.93965 0.9244839 1.4380171 -0.47368928 1.8091238 -384.93965 0 704600 -384.93965 -384.93965 0.16813002 0.18603654 0.2300457 0.088307839 -384.93965 0 704700 -384.93965 -384.93965 0.011870324 0.011360314 0.024165414 8.5242226e-05 -384.93965 0 704793 -384.93965 -384.93965 -0.011442052 -0.0012424731 -0.023667362 -0.0094163223 -384.93965 0 Loop time of 0.635097 on 1 procs for 541 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.936392608 -384.939651109 -384.939651109 Force two-norm initial, final = 0.590212 2.00289e-05 Force max component initial, final = 0.558843 1.82577e-05 Final line search alpha, max atom move = 1 1.82577e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5363 | 0.5363 | 0.5363 | 0.0 | 84.44 Neigh | 0.0316 | 0.0316 | 0.0316 | 0.0 | 4.98 Comm | 0.017519 | 0.017519 | 0.017519 | 0.0 | 2.76 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.09 Other | | 0.04903 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704793 -384.98863 -384.98863 -214.38869 3.5220531 -5.6233973 -641.06474 -384.98863 0 704800 -384.99048 -384.99048 -25.855137 -23.040919 -63.759362 9.2348705 -384.99048 0 704900 -384.99121 -384.99121 5.8550299 4.9399256 4.8162922 7.8088717 -384.99121 0 705000 -384.99121 -384.99121 0.45600392 -2.1658356 1.9435213 1.5903261 -384.99121 0 705100 -384.99121 -384.99121 -0.38119415 0.18188287 -0.55680555 -0.76865977 -384.99121 0 705200 -384.99121 -384.99121 0.020799045 0.026887924 0.020514952 0.014994258 -384.99121 0 705300 -384.99121 -384.99121 0.001085799 -0.0006781985 0.00050355069 0.0034320448 -384.99121 0 705400 -384.99121 -384.99121 0.00013813036 0.00023633011 6.3269379e-05 0.0001147916 -384.99121 0 705500 -384.99121 -384.99121 -1.4215919e-06 -1.2183758e-06 -1.4609352e-06 -1.5854648e-06 -384.99121 0 705502 -384.99121 -384.99121 1.0981509e-07 -2.7916066e-06 6.2170454e-06 -3.0959935e-06 -384.99121 0 Loop time of 1.13479 on 1 procs for 709 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 = -384.988631828 -384.991208049 -384.991208049 Force two-norm initial, final = 0.521289 7.81192e-09 Force max component initial, final = 0.494538 4.79479e-09 Final line search alpha, max atom move = 1 4.79479e-09 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94509 | 0.94509 | 0.94509 | 0.0 | 83.28 Neigh | 0.02736 | 0.02736 | 0.02736 | 0.0 | 2.41 Comm | 0.02174 | 0.02174 | 0.02174 | 0.0 | 1.92 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.06 Other | | 0.1398 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 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 : 705502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705502 -385.03011 -385.03011 -173.6281 -46.230862 15.460404 -490.11384 -385.03011 0 705600 -385.03162 -385.03162 -2.3420441 -2.2780697 -1.5727105 -3.1753521 -385.03162 0 705700 -385.03163 -385.03163 -0.025241372 0.025729208 -0.0021611487 -0.099292176 -385.03163 0 705800 -385.03163 -385.03163 0.024759317 -0.0034014205 -0.040657771 0.11833714 -385.03163 0 705900 -385.03163 -385.03163 -0.081692671 -0.00030218708 -0.09001477 -0.15476106 -385.03163 0 706000 -385.03163 -385.03163 -0.0021517667 -0.0024695974 -6.9871448e-05 -0.0039158313 -385.03163 0 706034 -385.03163 -385.03163 -9.1039561e-05 -9.0418989e-05 8.9105936e-05 -0.00027180563 -385.03163 0 Loop time of 0.746689 on 1 procs for 532 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 = -385.030107536 -385.031625887 -385.031625887 Force two-norm initial, final = 0.400647 6.3365e-07 Force max component initial, final = 0.378001 2.09664e-07 Final line search alpha, max atom move = 1 2.09664e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62905 | 0.62905 | 0.62905 | 0.0 | 84.25 Neigh | 0.02823 | 0.02823 | 0.02823 | 0.0 | 3.78 Comm | 0.017597 | 0.017597 | 0.017597 | 0.0 | 2.36 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.07 Other | | 0.07116 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22458 ave 22458 max 22458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22458 Ave neighs/atom = 193.603 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 : 706034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706034 -385.05636 -385.05636 -113.95159 -97.644082 47.984031 -292.19471 -385.05636 0 706100 -385.05694 -385.05694 1.8583719 -12.616678 4.5225061 13.669288 -385.05694 0 706200 -385.05695 -385.05695 -4.8612271 -4.5162566 -2.8145858 -7.252839 -385.05695 0 706300 -385.05695 -385.05695 -0.6281123 -0.35212875 -1.5451193 0.012911157 -385.05695 0 706400 -385.05695 -385.05695 -0.002590939 0.0020478751 -0.0060038995 -0.0038167926 -385.05695 0 706413 -385.05695 -385.05695 0.011657636 0.0087075142 -0.026373083 0.052638476 -385.05695 0 Loop time of 0.435462 on 1 procs for 379 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 = -385.056363703 -385.056948431 -385.056948431 Force two-norm initial, final = 0.253257 5.0062e-05 Force max component initial, final = 0.225317 4.05935e-05 Final line search alpha, max atom move = 1 4.05935e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37208 | 0.37208 | 0.37208 | 0.0 | 85.45 Neigh | 0.012214 | 0.012214 | 0.012214 | 0.0 | 2.80 Comm | 0.012538 | 0.012538 | 0.012538 | 0.0 | 2.88 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.09 Other | | 0.03816 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 706413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706413 -385.06528 -385.06528 -40.876961 -142.47102 84.672706 -64.832567 -385.06528 0 706500 -385.06535 -385.06535 -1.9174613 3.4980285 -2.487377 -6.7630355 -385.06535 0 706600 -385.06535 -385.06535 0.86411125 1.2668961 0.66354643 0.66189128 -385.06535 0 706700 -385.06535 -385.06535 0.15915562 0.21688561 0.38109612 -0.12051489 -385.06535 0 706800 -385.06535 -385.06535 0.13366565 0.32392147 -0.085714987 0.16279045 -385.06535 0 706900 -385.06535 -385.06535 0.053091881 0.087175945 0.012149931 0.059949768 -385.06535 0 707000 -385.06535 -385.06535 0.044192845 -0.018457062 0.051353583 0.099682014 -385.06535 0 707100 -385.06535 -385.06535 0.025254831 0.059289156 0.0094517849 0.0070235514 -385.06535 0 707192 -385.06535 -385.06535 0.00011059567 4.9016624e-05 0.00045036547 -0.00016759508 -385.06535 0 Loop time of 1.0897 on 1 procs for 779 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 = -385.065276769 -385.06534822 -385.06534822 Force two-norm initial, final = 0.13981 8.89576e-07 Force max component initial, final = 0.109849 3.47184e-07 Final line search alpha, max atom move = 1 3.47184e-07 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96432 | 0.96432 | 0.96432 | 0.0 | 88.49 Neigh | 0.019288 | 0.019288 | 0.019288 | 0.0 | 1.77 Comm | 0.023141 | 0.023141 | 0.023141 | 0.0 | 2.12 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.07 Other | | 0.08206 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 707192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707192 -385.05765 -385.05765 26.896993 -179.18802 119.4712 140.4078 -385.05765 0 707200 -385.05775 -385.05775 11.805723 28.341915 -3.6509577 10.726211 -385.05775 0 707300 -385.05779 -385.05779 0.21998525 1.2367017 -3.8165508 3.2398049 -385.05779 0 707400 -385.05779 -385.05779 0.17665383 0.3204002 -0.58779715 0.79735844 -385.05779 0 707500 -385.05779 -385.05779 0.0029170768 0.013352742 0.021008847 -0.025610359 -385.05779 0 707600 -385.05779 -385.05779 -0.011544901 -0.033277636 -0.0098771554 0.0085200871 -385.05779 0 707651 -385.05779 -385.05779 0.0014431725 0.001432484 0.0013793351 0.0015176985 -385.05779 0 Loop time of 0.506899 on 1 procs for 459 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 = -385.05764841 -385.057789427 -385.057789427 Force two-norm initial, final = 0.201272 2.32708e-06 Force max component initial, final = 0.138152 1.17003e-06 Final line search alpha, max atom move = 1 1.17003e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43605 | 0.43605 | 0.43605 | 0.0 | 86.02 Neigh | 0.0081604 | 0.0081604 | 0.0081604 | 0.0 | 1.61 Comm | 0.0137 | 0.0137 | 0.0137 | 0.0 | 2.70 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.09 Other | | 0.04842 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 707651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707651 -385.03692 -385.03692 77.715506 -206.10402 144.32293 294.9276 -385.03692 0 707700 -385.03743 -385.03743 -0.4189463 6.5391558 -4.488626 -3.3073686 -385.03743 0 707800 -385.03745 -385.03745 -2.1050483 -1.6020797 1.4867697 -6.1998349 -385.03745 0 707900 -385.03745 -385.03745 -0.25710431 -0.50393144 -0.44589055 0.17850905 -385.03745 0 708000 -385.03745 -385.03745 0.0017865039 0.013594244 0.0025326173 -0.01076735 -385.03745 0 708100 -385.03745 -385.03745 0.00038113993 0.0023180099 0.0028566633 -0.0040312534 -385.03745 0 708200 -385.03745 -385.03745 3.0206006e-05 3.8803716e-05 7.2000679e-05 -2.0186378e-05 -385.03745 0 708300 -385.03745 -385.03745 4.0388308e-06 3.4327345e-06 3.4492273e-06 5.2345307e-06 -385.03745 0 708400 -385.03745 -385.03745 2.1763483e-08 6.3908395e-07 -6.4433696e-07 7.0543455e-08 -385.03745 0 708460 -385.03745 -385.03745 -1.4981849e-08 -1.7467855e-08 -1.1723957e-08 -1.5753734e-08 -385.03745 0 Loop time of 1.66386 on 1 procs for 809 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 = -385.036917148 -385.037448139 -385.037448139 Force two-norm initial, final = 0.308524 2.038e-11 Force max component initial, final = 0.227392 1.34728e-11 Final line search alpha, max atom move = 1 1.34728e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4714 | 1.4714 | 1.4714 | 0.0 | 88.43 Neigh | 0.028399 | 0.028399 | 0.028399 | 0.0 | 1.71 Comm | 0.055728 | 0.055728 | 0.055728 | 0.0 | 3.35 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.05 Other | | 0.1073 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708460 -385.00752 -385.00752 102.04664 -224.04781 154.52851 375.6592 -385.00752 0 708500 -385.00838 -385.00838 31.169238 46.145298 31.693495 15.66892 -385.00838 0 708600 -385.00841 -385.00841 -1.8593839 -2.5879297 -0.33475085 -2.6554713 -385.00841 0 708700 -385.00841 -385.00841 0.032436205 -0.38280103 -0.10448162 0.58459127 -385.00841 0 708800 -385.00841 -385.00841 -0.11057982 -0.052450763 0.10000106 -0.37928977 -385.00841 0 708900 -385.00841 -385.00841 -0.023965775 -0.023630638 -0.026216443 -0.022050243 -385.00841 0 708995 -385.00841 -385.00841 0.00025305071 -0.00042262992 -0.00036288385 0.0015446659 -385.00841 0 Loop time of 1.09235 on 1 procs for 535 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 = -385.007517161 -385.008411566 -385.008411566 Force two-norm initial, final = 0.372037 1.60543e-06 Force max component initial, final = 0.289661 1.19088e-06 Final line search alpha, max atom move = 1 1.19088e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88384 | 0.88384 | 0.88384 | 0.0 | 80.91 Neigh | 0.087081 | 0.087081 | 0.087081 | 0.0 | 7.97 Comm | 0.051929 | 0.051929 | 0.051929 | 0.0 | 4.75 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.06 Other | | 0.06875 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708995 -384.97358 -384.97358 117.29436 -219.41895 155.09759 416.20443 -384.97358 0 709000 -384.97439 -384.97439 -266.28412 -182.62178 -189.10446 -427.12612 -384.97439 0 709100 -384.97467 -384.97467 -0.58603127 3.6072958 -0.50089824 -4.8644914 -384.97467 0 709200 -384.97467 -384.97467 -0.028189953 -0.077478494 -0.069901793 0.062810426 -384.97467 0 709300 -384.97467 -384.97467 0.0068435948 0.023053807 0.13392417 -0.1364472 -384.97467 0 709400 -384.97467 -384.97467 -0.15940937 -0.20598586 -0.19503395 -0.077208303 -384.97467 0 709500 -384.97467 -384.97467 -0.0073821278 -0.011406257 0.014542534 -0.02528266 -384.97467 0 709600 -384.97467 -384.97467 -0.0039368981 -0.018569297 -0.001709714 0.0084683169 -384.97467 0 709700 -384.97467 -384.97467 9.0953148e-05 6.2089924e-05 0.00023431679 -2.3547267e-05 -384.97467 0 709730 -384.97467 -384.97467 -0.0096360803 -0.0099256942 -0.0087742488 -0.010208298 -384.97467 0 Loop time of 1.74863 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 = -384.973584439 -384.974673554 -384.974673554 Force two-norm initial, final = 0.399385 1.29113e-05 Force max component initial, final = 0.320956 7.871e-06 Final line search alpha, max atom move = 1 7.871e-06 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.542 | 1.542 | 1.542 | 0.0 | 88.18 Neigh | 0.066853 | 0.066853 | 0.066853 | 0.0 | 3.82 Comm | 0.041871 | 0.041871 | 0.041871 | 0.0 | 2.39 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.05 Other | | 0.09688 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709730 -384.93866 -384.93866 129.03627 -180.15616 144.1208 423.14416 -384.93866 0 709800 -384.93976 -384.93976 -5.0855854 -12.740856 -16.810775 14.294874 -384.93976 0 709900 -384.93978 -384.93978 4.8094465 6.605317 6.30598 1.5170425 -384.93978 0 710000 -384.93978 -384.93978 0.27622864 0.51377995 0.10426696 0.21063899 -384.93978 0 710100 -384.93978 -384.93978 -0.048663121 0.0049209657 -0.27214801 0.12123768 -384.93978 0 710200 -384.93978 -384.93978 0.098841076 0.094802598 0.10728363 0.094436996 -384.93978 0 710300 -384.93978 -384.93978 0.002367765 0.0026346923 -0.00086942492 0.0053380276 -384.93978 0 710400 -384.93978 -384.93978 -0.00018118769 -0.00035079021 -0.00015242819 -4.034468e-05 -384.93978 0 710500 -384.93978 -384.93978 4.7908564e-09 3.8154788e-07 -1.3911013e-07 -2.2806518e-07 -384.93978 0 710550 -384.93978 -384.93978 -4.8485079e-08 -1.064682e-07 -6.4752848e-08 2.5765815e-08 -384.93978 0 Loop time of 1.26244 on 1 procs for 820 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.938664365 -384.939784115 -384.939784115 Force two-norm initial, final = 0.389897 9.8336e-11 Force max component initial, final = 0.326343 8.21422e-11 Final line search alpha, max atom move = 1 8.21422e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0634 | 1.0634 | 1.0634 | 0.0 | 84.24 Neigh | 0.058739 | 0.058739 | 0.058739 | 0.0 | 4.65 Comm | 0.041754 | 0.041754 | 0.041754 | 0.0 | 3.31 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.07 Other | | 0.09739 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710550 -384.90574 -384.90574 146.28015 -108.96826 129.22015 418.58856 -384.90574 0 710600 -384.90672 -384.90672 2.6659273 14.630433 -1.6652361 -4.9674148 -384.90672 0 710700 -384.90674 -384.90674 6.7195303 10.27668 9.8528412 0.029069269 -384.90674 0 710800 -384.90674 -384.90674 0.56635895 0.47624131 0.60693935 0.61589619 -384.90674 0 710900 -384.90674 -384.90674 -0.30405634 -0.30234983 -0.30648818 -0.303331 -384.90674 0 711000 -384.90674 -384.90674 -0.11515743 -0.095353972 -0.18925229 -0.060866031 -384.90674 0 711100 -384.90674 -384.90674 -0.0060571729 -0.00078867455 -0.0080566635 -0.0093261805 -384.90674 0 711200 -384.90674 -384.90674 -0.010418549 -0.014954429 5.1129605e-05 -0.016352348 -384.90674 0 711276 -384.90674 -384.90674 -0.012160793 -0.014291735 -0.0065171337 -0.01567351 -384.90674 0 Loop time of 0.893984 on 1 procs for 726 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 = -384.905741517 -384.906738623 -384.906738623 Force two-norm initial, final = 0.365624 1.71817e-05 Force max component initial, final = 0.322874 1.20885e-05 Final line search alpha, max atom move = 1 1.20885e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72887 | 0.72887 | 0.72887 | 0.0 | 81.53 Neigh | 0.061676 | 0.061676 | 0.061676 | 0.0 | 6.90 Comm | 0.026811 | 0.026811 | 0.026811 | 0.0 | 3.00 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.09 Other | | 0.07567 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 104 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711276 -384.87716 -384.87716 158.72783 -29.208903 111.57413 393.81827 -384.87716 0 711300 -384.87789 -384.87789 29.688874 30.318119 31.982162 26.766341 -384.87789 0 711400 -384.87797 -384.87797 -1.4149886 -0.36876106 -3.0803052 -0.79589951 -384.87797 0 711500 -384.87797 -384.87797 -0.41370464 -0.94719363 -0.59402368 0.3001034 -384.87797 0 711600 -384.87797 -384.87797 -0.16113789 -0.30093503 -0.27161716 0.089138516 -384.87797 0 711700 -384.87797 -384.87797 -0.0034007386 -0.0088891077 -0.002069153 0.00075604502 -384.87797 0 711800 -384.87797 -384.87797 -0.0024862464 0.00048636912 0.00043168486 -0.0083767933 -384.87797 0 711900 -384.87797 -384.87797 -0.0026521876 -0.00065828327 -0.0054864084 -0.0018118713 -384.87797 0 711969 -384.87797 -384.87797 0.0031225559 0.0074853138 0.002650683 -0.00076832915 -384.87797 0 Loop time of 0.8933 on 1 procs for 693 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 = -384.877161764 -384.877966383 -384.877966383 Force two-norm initial, final = 0.331428 6.30262e-06 Force max component initial, final = 0.30381 5.77582e-06 Final line search alpha, max atom move = 1 5.77582e-06 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74848 | 0.74848 | 0.74848 | 0.0 | 83.79 Neigh | 0.019715 | 0.019715 | 0.019715 | 0.0 | 2.21 Comm | 0.023875 | 0.023875 | 0.023875 | 0.0 | 2.67 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.03 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.08 Other | | 0.1003 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 711969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711969 -384.85486 -384.85486 148.9458 26.336205 87.240875 333.26031 -384.85486 0 712000 -384.85537 -384.85537 10.521262 11.89426 9.7418556 9.9276701 -384.85537 0 712100 -384.85541 -384.85541 1.4319231 3.6592696 -3.3744283 4.010928 -384.85541 0 712200 -384.85541 -384.85541 -0.11062854 -0.41615612 0.16544253 -0.081172041 -384.85541 0 712300 -384.85541 -384.85541 -0.48052444 -1.0337972 -0.20807504 -0.19970105 -384.85541 0 712400 -384.85541 -384.85541 -0.076349464 -0.037310567 0.018355577 -0.2100934 -384.85541 0 712500 -384.85541 -384.85541 -0.005196228 0.00056087438 -0.0047553622 -0.011394196 -384.85541 0 712600 -384.85541 -384.85541 -0.006587078 0.001326027 -0.016607708 -0.0044795532 -384.85541 0 712700 -384.85541 -384.85541 -1.4312807e-05 -0.000186152 0.00021136936 -6.8155776e-05 -384.85541 0 712800 -384.85541 -384.85541 -8.8743091e-08 -7.7849368e-08 -9.6618327e-08 -9.1761576e-08 -384.85541 0 712817 -384.85541 -384.85541 5.5235294e-08 5.9898507e-08 5.9033136e-08 4.6774238e-08 -384.85541 0 Loop time of 1.50829 on 1 procs for 848 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 = -384.854864903 -384.855406762 -384.855406762 Force two-norm initial, final = 0.277366 8.13396e-11 Force max component initial, final = 0.257132 4.62231e-11 Final line search alpha, max atom move = 1 4.62231e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2425 | 1.2425 | 1.2425 | 0.0 | 82.38 Neigh | 0.057218 | 0.057218 | 0.057218 | 0.0 | 3.79 Comm | 0.042619 | 0.042619 | 0.042619 | 0.0 | 2.83 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.0010543 | 0.0010543 | 0.0010543 | 0.0 | 0.07 Other | | 0.1647 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712817 -384.84013 -384.84013 118.41861 45.804937 59.408687 250.0422 -384.84013 0 712900 -384.84039 -384.84039 -2.4668183 -5.9402316 -2.4634894 1.0032662 -384.84039 0 713000 -384.84039 -384.84039 -0.29974167 -0.0022756238 -0.26527786 -0.63167154 -384.84039 0 713100 -384.84039 -384.84039 -0.18230614 -0.083505806 -0.41778818 -0.045624447 -384.84039 0 713200 -384.84039 -384.84039 -0.10628142 -0.05435538 -0.24973125 -0.014757636 -384.84039 0 713300 -384.84039 -384.84039 -0.068946576 -0.069737063 -0.15386512 0.016762452 -384.84039 0 713400 -384.84039 -384.84039 -0.010240654 -0.0005049389 -0.019642397 -0.010574627 -384.84039 0 713500 -384.84039 -384.84039 -0.018546186 -0.024065425 0.005055702 -0.036628834 -384.84039 0 713600 -384.84039 -384.84039 -6.9136768e-05 -0.00068743515 -4.3736056e-05 0.0005237609 -384.84039 0 713700 -384.84039 -384.84039 -1.307036e-06 -7.614262e-07 -2.867267e-06 -2.924147e-07 -384.84039 0 713800 -384.84039 -384.84039 -4.2076204e-09 -8.4199267e-09 -1.7976239e-08 1.3773304e-08 -384.84039 0 713834 -384.84039 -384.84039 -2.3713154e-09 -7.3803232e-09 -7.0123682e-11 3.3650062e-10 -384.84039 0 Loop time of 1.67809 on 1 procs for 1017 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 = -384.840129118 -384.840387674 -384.840387674 Force two-norm initial, final = 0.207896 6.68083e-12 Force max component initial, final = 0.192954 5.69586e-12 Final line search alpha, max atom move = 1 5.69586e-12 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4142 | 1.4142 | 1.4142 | 0.0 | 84.28 Neigh | 0.040338 | 0.040338 | 0.040338 | 0.0 | 2.40 Comm | 0.075687 | 0.075687 | 0.075687 | 0.0 | 4.51 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.06 Other | | 0.1466 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 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 : 713834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713834 -384.83347 -384.83347 65.517995 33.514024 25.08527 137.95469 -384.83347 0 713900 -384.83353 -384.83353 -5.7642005 -9.9556809 -0.24097678 -7.095944 -384.83353 0 714000 -384.83353 -384.83353 0.29583777 0.73045261 -0.29457825 0.45163896 -384.83353 0 714100 -384.83353 -384.83353 0.075843693 0.043293114 0.17096488 0.013273082 -384.83353 0 714200 -384.83353 -384.83353 0.072960909 0.033868132 0.093368089 0.091646506 -384.83353 0 714300 -384.83353 -384.83353 0.069997716 0.13489059 0.02540273 0.049699831 -384.83353 0 714400 -384.83353 -384.83353 0.0017597816 -0.0040578361 0.0052207691 0.0041164119 -384.83353 0 714495 -384.83353 -384.83353 -5.6324891e-05 -0.00013824853 0.00011221687 -0.00014294301 -384.83353 0 Loop time of 1.02408 on 1 procs for 661 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.833469498 -384.83353003 -384.83353003 Force two-norm initial, final = 0.113419 2.73803e-07 Force max component initial, final = 0.10647 1.10319e-07 Final line search alpha, max atom move = 1 1.10319e-07 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90263 | 0.90263 | 0.90263 | 0.0 | 88.14 Neigh | 0.022583 | 0.022583 | 0.022583 | 0.0 | 2.21 Comm | 0.019967 | 0.019967 | 0.019967 | 0.0 | 1.95 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.07 Other | | 0.07809 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 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 : 714495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714495 -384.83489 -384.83489 5.250085 5.970952 -9.7089595 19.488263 -384.83489 0 714500 -384.83491 -384.83491 -4.9541396 -4.9836635 -5.8373599 -4.0413954 -384.83491 0 714600 -384.83491 -384.83491 -0.091183181 -0.066586829 -0.23603866 0.02907595 -384.83491 0 714700 -384.83491 -384.83491 0.34494037 -0.11187113 0.93982542 0.20686681 -384.83491 0 714800 -384.83491 -384.83491 0.067015266 0.18578368 0.04081567 -0.025553555 -384.83491 0 714900 -384.83491 -384.83491 0.033946368 0.0062426082 0.05125777 0.044338726 -384.83491 0 715000 -384.83491 -384.83491 0.0048727422 0.0049728028 0.0085226293 0.0011227945 -384.83491 0 715100 -384.83491 -384.83491 0.0035668478 0.0011915883 0.00073581997 0.008773135 -384.83491 0 715200 -384.83491 -384.83491 -0.001458997 -0.0015347131 -0.0014294302 -0.0014128475 -384.83491 0 715300 -384.83491 -384.83491 -2.3336893e-09 4.7485607e-07 -1.6510473e-06 1.1691902e-06 -384.83491 0 715400 -384.83491 -384.83491 -6.2933492e-10 -1.0031267e-09 1.2139822e-09 -2.0988603e-09 -384.83491 0 715449 -384.83491 -384.83491 -2.6269296e-08 -3.2064859e-08 -9.6233311e-09 -3.7119697e-08 -384.83491 0 Loop time of 1.73858 on 1 procs for 954 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 = -384.834893439 -384.834909855 -384.834909855 Force two-norm initial, final = 0.0234927 3.88534e-11 Force max component initial, final = 0.0150416 2.86495e-11 Final line search alpha, max atom move = 1 2.86495e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5083 | 1.5083 | 1.5083 | 0.0 | 86.76 Neigh | 0.018367 | 0.018367 | 0.018367 | 0.0 | 1.06 Comm | 0.032369 | 0.032369 | 0.032369 | 0.0 | 1.86 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.013375 | 0.013375 | 0.013375 | 0.0 | 0.77 Other | | 0.1659 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 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 : 715449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715449 -384.84413 -384.84413 -53.303223 -15.258193 -41.304182 -103.34729 -384.84413 0 715500 -384.84426 -384.84426 -0.27358358 2.6649633 -2.9375297 -0.54818431 -384.84426 0 715600 -384.84426 -384.84426 0.72805123 0.32767607 1.7828006 0.073677041 -384.84426 0 715700 -384.84426 -384.84426 0.25262558 0.51639613 -0.10031122 0.34179182 -384.84426 0 715800 -384.84426 -384.84426 0.12392293 0.18370222 0.16530075 0.022765816 -384.84426 0 715900 -384.84426 -384.84426 0.10672412 0.1216932 0.036717702 0.16176147 -384.84426 0 716000 -384.84426 -384.84426 0.026660664 0.019498545 0.05547242 0.0050110273 -384.84426 0 716100 -384.84426 -384.84426 0.00050709458 5.640838e-06 0.00068463017 0.00083101274 -384.84426 0 716200 -384.84426 -384.84426 1.0542799e-05 -1.3937271e-05 -6.6935083e-06 5.2259175e-05 -384.84426 0 716300 -384.84426 -384.84426 -9.2295899e-10 -9.4090977e-09 1.6098773e-08 -9.458552e-09 -384.84426 0 716383 -384.84426 -384.84426 -3.9116974e-09 3.2222594e-09 -1.798095e-08 3.0235979e-09 -384.84426 0 Loop time of 1.55979 on 1 procs for 934 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 = -384.844129285 -384.844262418 -384.844262418 Force two-norm initial, final = 0.0970368 1.50193e-11 Force max component initial, final = 0.0797664 1.38775e-11 Final line search alpha, max atom move = 1 1.38775e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3032 | 1.3032 | 1.3032 | 0.0 | 83.55 Neigh | 0.036611 | 0.036611 | 0.036611 | 0.0 | 2.35 Comm | 0.048592 | 0.048592 | 0.048592 | 0.0 | 3.12 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.0011849 | 0.0011849 | 0.0011849 | 0.0 | 0.08 Other | | 0.17 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 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 : 716383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716383 -384.86056 -384.86056 -98.582662 -11.947402 -66.893674 -216.90691 -384.86056 0 716400 -384.8609 -384.8609 6.1557584 3.4929778 5.832741 9.1415565 -384.8609 0 716500 -384.86094 -384.86094 1.8761697 1.4802043 2.3633933 1.7849115 -384.86094 0 716600 -384.86094 -384.86094 0.82082539 0.31303517 1.2962473 0.85319371 -384.86094 0 716700 -384.86094 -384.86094 0.14487112 0.12915775 0.35630296 -0.050847356 -384.86094 0 716800 -384.86094 -384.86094 0.086066776 0.020493588 0.19476606 0.04294068 -384.86094 0 716900 -384.86094 -384.86094 0.025182027 0.011101687 0.068253313 -0.0038089202 -384.86094 0 716981 -384.86094 -384.86094 -0.0075128357 -0.0038548932 -0.0017129336 -0.01697068 -384.86094 0 Loop time of 1.38703 on 1 procs for 598 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 = -384.860555172 -384.860941625 -384.860941625 Force two-norm initial, final = 0.188533 1.52621e-05 Force max component initial, final = 0.167406 1.30978e-05 Final line search alpha, max atom move = 1 1.30978e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2163 | 1.2163 | 1.2163 | 0.0 | 87.69 Neigh | 0.03119 | 0.03119 | 0.03119 | 0.0 | 2.25 Comm | 0.021878 | 0.021878 | 0.021878 | 0.0 | 1.58 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.05 Other | | 0.1167 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 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 : 716981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716981 -384.88324 -384.88324 -124.53053 25.263504 -87.775422 -311.07967 -384.88324 0 717000 -384.88387 -384.88387 51.058024 23.195818 51.817703 78.160552 -384.88387 0 717100 -384.88395 -384.88395 -0.66636367 -0.1185542 -2.1970201 0.3164833 -384.88395 0 717200 -384.88395 -384.88395 -0.93506937 -1.6827234 -0.3825768 -0.73990787 -384.88395 0 717300 -384.88395 -384.88395 -1.1938433 -2.0776228 0.2886082 -1.7925155 -384.88395 0 717400 -384.88395 -384.88395 -0.11063326 -0.18383464 -0.061608957 -0.086456194 -384.88395 0 717500 -384.88395 -384.88395 -0.013676975 -0.025934146 -0.0033500291 -0.011746748 -384.88395 0 717600 -384.88395 -384.88395 -0.018916353 -0.0013771067 -0.029633771 -0.025738182 -384.88395 0 717604 -384.88395 -384.88395 -0.033752099 -0.078940873 0.017824527 -0.040139951 -384.88395 0 Loop time of 1.06463 on 1 procs for 623 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 = -384.88324288 -384.883948622 -384.883948622 Force two-norm initial, final = 0.26571 7.1484e-05 Force max component initial, final = 0.24006 6.09063e-05 Final line search alpha, max atom move = 1 6.09063e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91087 | 0.91087 | 0.91087 | 0.0 | 85.56 Neigh | 0.024062 | 0.024062 | 0.024062 | 0.0 | 2.26 Comm | 0.039203 | 0.039203 | 0.039203 | 0.0 | 3.68 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.07 Other | | 0.08956 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 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 : 717604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717604 -384.91097 -384.91097 -136.02631 82.015942 -107.13476 -382.96011 -384.91097 0 717700 -384.91196 -384.91196 4.5280862 3.2373794 7.7461801 2.6006992 -384.91196 0 717800 -384.91196 -384.91196 0.28101971 0.33095956 0.22307099 0.28902857 -384.91196 0 717900 -384.91197 -384.91197 0.24970266 0.24700807 0.24678932 0.25531058 -384.91197 0 718000 -384.91197 -384.91197 0.014440163 0.027106005 0.011806052 0.0044084333 -384.91197 0 718100 -384.91197 -384.91197 0.0027033498 0.090581457 -0.015353173 -0.067118234 -384.91197 0 718200 -384.91197 -384.91197 -0.006758862 -0.0062248314 0.00078214247 -0.014833897 -384.91197 0 718300 -384.91197 -384.91197 6.9384893e-05 5.4761748e-05 2.6037467e-05 0.00012735546 -384.91197 0 718400 -384.91197 -384.91197 2.2202274e-07 -2.3102043e-07 -5.8878751e-08 9.5596741e-07 -384.91197 0 718442 -384.91197 -384.91197 1.1183583e-08 -1.6651002e-08 -5.159379e-08 1.0179554e-07 -384.91197 0 Loop time of 1.27979 on 1 procs for 838 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 = -384.910973441 -384.911965027 -384.911965027 Force two-norm initial, final = 0.330144 8.93691e-11 Force max component initial, final = 0.295486 7.85512e-11 Final line search alpha, max atom move = 1 7.85512e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0974 | 1.0974 | 1.0974 | 0.0 | 85.75 Neigh | 0.02729 | 0.02729 | 0.02729 | 0.0 | 2.13 Comm | 0.042372 | 0.042372 | 0.042372 | 0.0 | 3.31 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.07 Other | | 0.1116 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718442 -384.94199 -384.94199 -134.68264 137.67577 -124.16586 -417.55782 -384.94199 0 718500 -384.9431 -384.9431 -18.354154 -18.266212 -20.960024 -15.836228 -384.9431 0 718600 -384.94315 -384.94315 -0.65581975 -1.0046471 -1.0769349 0.11412276 -384.94315 0 718700 -384.94315 -384.94315 -0.45990857 -0.91673317 -0.1539559 -0.30903662 -384.94315 0 718800 -384.94315 -384.94315 0.073312502 -0.53586191 0.1063095 0.64948992 -384.94315 0 718900 -384.94315 -384.94315 -0.0023351051 0.20891297 -0.031434999 -0.18448328 -384.94315 0 718909 -384.94315 -384.94315 -0.071156629 -0.049184222 -0.051076157 -0.11320951 -384.94315 0 Loop time of 0.747394 on 1 procs for 467 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 = -384.941990208 -384.943149678 -384.943149678 Force two-norm initial, final = 0.369147 0.000132044 Force max component initial, final = 0.32213 8.7348e-05 Final line search alpha, max atom move = 1 8.7348e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60366 | 0.60366 | 0.60366 | 0.0 | 80.77 Neigh | 0.067949 | 0.067949 | 0.067949 | 0.0 | 9.09 Comm | 0.020068 | 0.020068 | 0.020068 | 0.0 | 2.69 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.08 Other | | 0.05503 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718909 -384.97368 -384.97368 -125.05036 180.01984 -136.84826 -418.32266 -384.97368 0 719000 -384.97485 -384.97485 -6.9057825 -9.5217767 4.2127159 -15.408287 -384.97485 0 719100 -384.97486 -384.97486 -0.35008424 -1.3149951 1.588876 -1.3241336 -384.97486 0 719200 -384.97486 -384.97486 0.4054936 0.14809211 0.65408519 0.4143035 -384.97486 0 719300 -384.97486 -384.97486 0.0040485694 0.0030173044 0.0067264778 0.002401926 -384.97486 0 719400 -384.97486 -384.97486 -0.00058118353 -0.00055844983 -0.00065350386 -0.00053159691 -384.97486 0 719500 -384.97486 -384.97486 1.2590758e-06 1.621695e-06 1.5141036e-06 6.4142862e-07 -384.97486 0 719600 -384.97486 -384.97486 -2.1106431e-07 -2.7684034e-07 -1.909942e-07 -1.6535838e-07 -384.97486 0 719683 -384.97486 -384.97486 3.6116594e-08 4.7784603e-08 1.4931113e-08 4.5634066e-08 -384.97486 0 Loop time of 1.07547 on 1 procs for 774 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.973677357 -384.974859584 -384.974859584 Force two-norm initial, final = 0.382503 5.28485e-11 Force max component initial, final = 0.322666 3.6842e-11 Final line search alpha, max atom move = 1 3.6842e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86407 | 0.86407 | 0.86407 | 0.0 | 80.34 Neigh | 0.052846 | 0.052846 | 0.052846 | 0.0 | 4.91 Comm | 0.028729 | 0.028729 | 0.028729 | 0.0 | 2.67 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.09 Other | | 0.1287 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719683 -385.00241 -385.00241 -100.21159 201.73875 -141.91498 -360.45854 -385.00241 0 719700 -385.00318 -385.00318 17.774931 8.8843956 -13.480908 57.921305 -385.00318 0 719800 -385.00329 -385.00329 -0.59421471 -0.62165026 -1.1744442 0.013450338 -385.00329 0 719900 -385.00329 -385.00329 0.44029709 0.39621449 0.22820343 0.69647337 -385.00329 0 720000 -385.00329 -385.00329 -0.034855278 -0.10760755 0.029583245 -0.026541525 -385.00329 0 720100 -385.00329 -385.00329 0.0012417488 -0.0018464405 0.0039725701 0.0015991168 -385.00329 0 720200 -385.00329 -385.00329 0.0013508754 0.0062865147 0.00024877654 -0.002482665 -385.00329 0 720300 -385.00329 -385.00329 2.5718211e-05 3.1681425e-05 3.7801352e-05 7.6718562e-06 -385.00329 0 720400 -385.00329 -385.00329 3.8614984e-06 4.1213154e-06 3.7429482e-06 3.7202317e-06 -385.00329 0 720500 -385.00329 -385.00329 3.6853271e-09 9.7136323e-09 2.6796227e-09 -1.3372737e-09 -385.00329 0 720525 -385.00329 -385.00329 -8.1736465e-10 -1.2628812e-09 -3.2466248e-09 2.057412e-09 -385.00329 0 Loop time of 1.6837 on 1 procs for 842 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 = -385.002409911 -385.003293477 -385.003293477 Force two-norm initial, final = 0.349572 4.17197e-12 Force max component initial, final = 0.277987 2.50385e-12 Final line search alpha, max atom move = 1 2.50385e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4237 | 1.4237 | 1.4237 | 0.0 | 84.56 Neigh | 0.025489 | 0.025489 | 0.025489 | 0.0 | 1.51 Comm | 0.086338 | 0.086338 | 0.086338 | 0.0 | 5.13 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.06 Other | | 0.147 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 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 : 720525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720525 -385.02342 -385.02342 -55.230375 210.59358 -133.42951 -242.8552 -385.02342 0 720600 -385.02386 -385.02386 -47.118585 -43.322118 -59.041135 -38.992503 -385.02386 0 720700 -385.02386 -385.02386 -0.10020259 -0.52116695 0.29203131 -0.071472117 -385.02386 0 720800 -385.02386 -385.02386 0.26213478 0.53837373 -0.022688505 0.27071912 -385.02386 0 720900 -385.02386 -385.02386 0.59033359 0.62337089 0.81648103 0.33114885 -385.02386 0 721000 -385.02386 -385.02386 0.025070685 0.19982285 0.036156404 -0.1607672 -385.02386 0 721100 -385.02386 -385.02386 0.00062410311 -0.008753894 0.043632532 -0.033006329 -385.02386 0 721200 -385.02386 -385.02386 -0.0024290474 -0.0075867251 0.02117122 -0.020871637 -385.02386 0 721300 -385.02386 -385.02386 -0.0039997048 0.021273176 -0.029831014 -0.0034412761 -385.02386 0 721400 -385.02386 -385.02386 -0.00019036914 -0.00038691271 -0.00011052142 -7.3673285e-05 -385.02386 0 721500 -385.02386 -385.02386 -1.5559521e-07 -3.3205838e-06 3.6636175e-06 -8.0981938e-07 -385.02386 0 721561 -385.02386 -385.02386 -3.428813e-09 5.9507325e-09 1.095309e-09 -1.7332481e-08 -385.02386 0 Loop time of 1.46703 on 1 procs for 1036 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.023419368 -385.023863672 -385.023863672 Force two-norm initial, final = 0.276197 1.79193e-11 Force max component initial, final = 0.187268 1.33668e-11 Final line search alpha, max atom move = 1 1.33668e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2622 | 1.2622 | 1.2622 | 0.0 | 86.03 Neigh | 0.017431 | 0.017431 | 0.017431 | 0.0 | 1.19 Comm | 0.032134 | 0.032134 | 0.032134 | 0.0 | 2.19 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.0011404 | 0.0011404 | 0.0011404 | 0.0 | 0.08 Other | | 0.1539 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 721561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721561 -385.03201 -385.03201 8.7753875 203.77099 -113.11211 -64.332713 -385.03201 0 721600 -385.03209 -385.03209 -3.9751075 -4.078112 -11.935124 4.087914 -385.03209 0 721700 -385.03209 -385.03209 -0.91787613 -3.6988967 -2.0588738 3.0041421 -385.03209 0 721800 -385.03209 -385.03209 -0.48751217 -0.041409364 -0.67549508 -0.74563207 -385.03209 0 721900 -385.03209 -385.03209 -0.039449933 0.19413654 -0.16013285 -0.15235349 -385.03209 0 722000 -385.03209 -385.03209 -0.0044911633 0.0019621575 -0.020578631 0.0051429835 -385.03209 0 722046 -385.03209 -385.03209 -0.00018853037 -0.0015815901 -0.00041018614 0.0014261851 -385.03209 0 Loop time of 0.530901 on 1 procs for 485 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 = -385.032012899 -385.032092955 -385.032092955 Force two-norm initial, final = 0.187994 2.17017e-06 Force max component initial, final = 0.157117 1.21919e-06 Final line search alpha, max atom move = 1 1.21919e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45789 | 0.45789 | 0.45789 | 0.0 | 86.25 Neigh | 0.008944 | 0.008944 | 0.008944 | 0.0 | 1.68 Comm | 0.015451 | 0.015451 | 0.015451 | 0.0 | 2.91 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.10 Other | | 0.04798 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 722046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722046 -385.0248 -385.0248 75.77371 172.56317 -86.968966 141.72692 -385.0248 0 722100 -385.02494 -385.02494 -9.3660834 -8.2313883 -14.006487 -5.8603749 -385.02494 0 722200 -385.02495 -385.02495 1.063875 1.4919637 2.7150549 -1.0153935 -385.02495 0 722300 -385.02495 -385.02495 -0.12118235 -0.61668273 -0.034442843 0.28757854 -385.02495 0 722400 -385.02495 -385.02495 -0.037476532 -0.073164087 -0.0048531277 -0.034412381 -385.02495 0 722500 -385.02495 -385.02495 0.041437758 0.052115738 0.027381936 0.044815601 -385.02495 0 722600 -385.02495 -385.02495 0.0054581944 0.0097396966 0.0099775542 -0.0033426676 -385.02495 0 722700 -385.02495 -385.02495 0.0015238132 0.0015937197 0.00081120675 0.0021665132 -385.02495 0 722800 -385.02495 -385.02495 -9.9479851e-06 5.2419427e-05 -5.0427402e-05 -3.183598e-05 -385.02495 0 722900 -385.02495 -385.02495 3.3190567e-09 -1.1815053e-08 -1.2615523e-08 3.4387746e-08 -385.02495 0 722937 -385.02495 -385.02495 -9.8332555e-08 -1.1845607e-07 -1.1830923e-07 -5.8232368e-08 -385.02495 0 Loop time of 1.22397 on 1 procs for 891 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 = -385.024802393 -385.024952934 -385.024952934 Force two-norm initial, final = 0.188567 1.37842e-10 Force max component initial, final = 0.133055 9.13298e-11 Final line search alpha, max atom move = 1 9.13298e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.062 | 1.062 | 1.062 | 0.0 | 86.77 Neigh | 0.012601 | 0.012601 | 0.012601 | 0.0 | 1.03 Comm | 0.03919 | 0.03919 | 0.03919 | 0.0 | 3.20 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.08 Other | | 0.109 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 722937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722937 -385.0011 -385.0011 138.5816 120.90969 -60.076494 354.91161 -385.0011 0 723000 -385.00188 -385.00188 18.796104 10.647069 27.336735 18.404509 -385.00188 0 723100 -385.00189 -385.00189 0.088660484 0.22734886 0.17915491 -0.14052232 -385.00189 0 723200 -385.00189 -385.00189 -0.072587851 -0.042550539 -0.037485233 -0.13772778 -385.00189 0 723300 -385.00189 -385.00189 -0.019500347 -0.0045064425 -0.10919474 0.055200141 -385.00189 0 723400 -385.00189 -385.00189 -0.00030587571 0.01664634 -0.0055349797 -0.012028988 -385.00189 0 723406 -385.00189 -385.00189 0.0005028615 -0.004448017 0.00075227046 0.005204331 -385.00189 0 Loop time of 0.701146 on 1 procs for 469 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 = -385.001104549 -385.001892057 -385.001892057 Force two-norm initial, final = 0.307198 8.4216e-06 Force max component initial, final = 0.273677 4.01278e-06 Final line search alpha, max atom move = 1 4.01278e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59167 | 0.59167 | 0.59167 | 0.0 | 84.39 Neigh | 0.022622 | 0.022622 | 0.022622 | 0.0 | 3.23 Comm | 0.017125 | 0.017125 | 0.017125 | 0.0 | 2.44 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.08 Other | | 0.06906 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723406 -384.96314 -384.96314 185.85678 56.456301 -35.98056 537.0946 -384.96314 0 723500 -384.96488 -384.96488 -9.4800098 -7.2817383 -2.3268233 -18.831468 -384.96488 0 723600 -384.96489 -384.96489 -0.37147022 -2.7825458 0.062251953 1.6058832 -384.96489 0 723700 -384.96489 -384.96489 1.6391356 2.2160875 1.0541388 1.6471806 -384.96489 0 723800 -384.96489 -384.96489 0.014447233 -0.15372895 -0.074671771 0.27174242 -384.96489 0 723900 -384.96489 -384.96489 -0.0098595398 -0.021052552 0.0033054958 -0.011831563 -384.96489 0 724000 -384.96489 -384.96489 0.001622543 -0.0090490748 0.012648193 0.001268511 -384.96489 0 724059 -384.96489 -384.96489 0.0074619285 0.021050977 -0.0084328633 0.0097676715 -384.96489 0 Loop time of 0.979168 on 1 procs for 653 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 = -384.963141638 -384.964894501 -384.964894501 Force two-norm initial, final = 0.441241 2.0731e-05 Force max component initial, final = 0.414222 1.62396e-05 Final line search alpha, max atom move = 1 1.62396e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76601 | 0.76601 | 0.76601 | 0.0 | 78.23 Neigh | 0.089263 | 0.089263 | 0.089263 | 0.0 | 9.12 Comm | 0.024373 | 0.024373 | 0.024373 | 0.0 | 2.49 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.07 Other | | 0.09868 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 Neighbor list builds = 70 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 : 724059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724059 -384.91492 -384.91492 214.48607 -10.722295 -17.675491 671.85599 -384.91492 0 724100 -384.91753 -384.91753 -3.6334345 -15.124206 1.5790825 2.6448195 -384.91753 0 724200 -384.91765 -384.91765 3.0847626 5.8764741 1.2329197 2.1448939 -384.91765 0 724300 -384.91765 -384.91765 -0.19793619 -0.70729331 0.31811167 -0.20462694 -384.91765 0 724400 -384.91765 -384.91765 0.32864648 0.064021216 -0.059741601 0.98165982 -384.91765 0 724500 -384.91765 -384.91765 0.03941809 0.056628764 0.11584646 -0.054220952 -384.91765 0 724600 -384.91765 -384.91765 0.0030843322 0.0072830244 0.0060410589 -0.0040710868 -384.91765 0 724700 -384.91765 -384.91765 0.0051725665 0.0040838261 0.0033755985 0.0080582748 -384.91765 0 724800 -384.91765 -384.91765 -9.7872768e-07 -1.9838024e-05 -2.5315409e-05 4.221725e-05 -384.91765 0 724895 -384.91765 -384.91765 8.2802963e-10 -1.0165169e-09 2.5718231e-09 9.2878271e-10 -384.91765 0 Loop time of 1.15344 on 1 procs for 836 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 = -384.914918548 -384.917650091 -384.917650091 Force two-norm initial, final = 0.54941 4.76016e-12 Force max component initial, final = 0.518249 1.98432e-12 Final line search alpha, max atom move = 1 1.98432e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95098 | 0.95098 | 0.95098 | 0.0 | 82.45 Neigh | 0.044713 | 0.044713 | 0.044713 | 0.0 | 3.88 Comm | 0.02951 | 0.02951 | 0.02951 | 0.0 | 2.56 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.08 Other | | 0.1272 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724895 -384.86098 -384.86098 220.56317 -73.874732 -4.4570059 740.02126 -384.86098 0 724900 -384.8634 -384.8634 -262.71663 -215.75531 -261.94831 -310.44629 -384.8634 0 725000 -384.86424 -384.86424 1.4265407 10.614953 0.19504599 -6.5303768 -384.86424 0 725100 -384.86425 -384.86425 -3.0801494 -5.6956205 -6.4640065 2.9191788 -384.86425 0 725200 -384.86426 -384.86426 0.39763973 0.062928187 0.0026400283 1.127351 -384.86426 0 725300 -384.86426 -384.86426 -0.61532366 -1.1099981 -0.77766685 0.041694002 -384.86426 0 725400 -384.86426 -384.86426 -0.06884474 -0.14728204 -0.037553062 -0.021699119 -384.86426 0 725500 -384.86426 -384.86426 -0.20615323 -0.1819354 -0.42392844 -0.012595849 -384.86426 0 725600 -384.86426 -384.86426 0.06148934 0.065698564 0.062818863 0.055950592 -384.86426 0 725700 -384.86426 -384.86426 0.011214296 0.01920696 0.013048736 0.0013871927 -384.86426 0 725800 -384.86426 -384.86426 0.00045537051 -0.0015643014 0.0038191852 -0.00088877226 -384.86426 0 725900 -384.86426 -384.86426 0.0074464933 0.0049920992 0.0054052865 0.011942094 -384.86426 0 725911 -384.86426 -384.86426 -0.0017486078 -0.0018713375 -0.0021832303 -0.0011912555 -384.86426 0 Loop time of 1.20576 on 1 procs for 1016 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 = -384.860983527 -384.864256013 -384.864256013 Force two-norm initial, final = 0.608481 3.09285e-06 Force max component initial, final = 0.570958 1.68483e-06 Final line search alpha, max atom move = 1 1.68483e-06 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0009 | 1.0009 | 1.0009 | 0.0 | 83.01 Neigh | 0.059307 | 0.059307 | 0.059307 | 0.0 | 4.92 Comm | 0.03629 | 0.03629 | 0.03629 | 0.0 | 3.01 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.0011256 | 0.0011256 | 0.0011256 | 0.0 | 0.09 Other | | 0.108 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725911 -384.80494 -384.80494 210.87246 -129.91798 -2.2180917 764.75344 -384.80494 0 726000 -384.80837 -384.80837 0.62385358 34.39786 -35.41001 2.8837109 -384.80837 0 726100 -384.80838 -384.80838 0.1199519 0.052235776 0.1137578 0.19386213 -384.80838 0 726200 -384.80838 -384.80838 0.13184169 0.11508931 0.26351507 0.016920684 -384.80838 0 726300 -384.80838 -384.80838 -0.16230447 0.051735834 0.078294912 -0.61694416 -384.80838 0 726400 -384.80838 -384.80838 -0.063118645 -0.00018393426 -0.14412094 -0.04505106 -384.80838 0 726500 -384.80838 -384.80838 -0.032862265 -0.046818366 -0.054790451 0.0030220217 -384.80838 0 726568 -384.80838 -384.80838 -0.0078047528 -0.018961414 0.0040090276 -0.0084618718 -384.80838 0 Loop time of 1.2264 on 1 procs for 657 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.804944953 -384.808384644 -384.808384644 Force two-norm initial, final = 0.634517 1.68685e-05 Force max component initial, final = 0.590178 1.46398e-05 Final line search alpha, max atom move = 1 1.46398e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.019 | 1.019 | 1.019 | 0.0 | 83.09 Neigh | 0.042856 | 0.042856 | 0.042856 | 0.0 | 3.49 Comm | 0.024218 | 0.024218 | 0.024218 | 0.0 | 1.97 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.06 Other | | 0.1394 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 71 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 : 726568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726568 -384.74977 -384.74977 202.30941 -158.7794 1.3583758 764.34927 -384.74977 0 726600 -384.75296 -384.75296 5.4871789 3.2976353 -14.92193 28.085831 -384.75296 0 726700 -384.75307 -384.75307 12.535822 5.0817225 3.8202682 28.705474 -384.75307 0 726800 -384.75309 -384.75309 3.0608755 1.3470396 1.2671007 6.5684864 -384.75309 0 726900 -384.75309 -384.75309 1.3151669 -0.11112591 -0.1948014 4.2514281 -384.75309 0 727000 -384.75309 -384.75309 1.6987489 3.9480349 0.36467033 0.78354144 -384.75309 0 727100 -384.75309 -384.75309 0.093018453 0.026243181 0.18123517 0.07157701 -384.75309 0 727200 -384.75309 -384.75309 0.015027793 0.028106705 -0.027105914 0.044082589 -384.75309 0 727300 -384.75309 -384.75309 0.00090981481 -0.00097208663 0.006613692 -0.0029121609 -384.75309 0 727400 -384.75309 -384.75309 3.9483144e-05 2.754689e-05 5.8910862e-05 3.1991679e-05 -384.75309 0 727500 -384.75309 -384.75309 5.6345276e-08 1.0662702e-07 -1.5439056e-07 2.1679937e-07 -384.75309 0 727600 -384.75309 -384.75309 7.8494536e-08 7.1860061e-08 9.1210322e-08 7.2413224e-08 -384.75309 0 727640 -384.75309 -384.75309 -5.204863e-08 -8.0747392e-08 -4.7139601e-08 -2.8258898e-08 -384.75309 0 Loop time of 1.51681 on 1 procs for 1072 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.749768394 -384.753093651 -384.753093651 Force two-norm initial, final = 0.637267 7.64923e-11 Force max component initial, final = 0.589997 6.2358e-11 Final line search alpha, max atom move = 1 6.2358e-11 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.208 | 1.208 | 1.208 | 0.0 | 79.64 Neigh | 0.098003 | 0.098003 | 0.098003 | 0.0 | 6.46 Comm | 0.042404 | 0.042404 | 0.042404 | 0.0 | 2.80 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.02 Modify | 0.0012364 | 0.0012364 | 0.0012364 | 0.0 | 0.08 Other | | 0.167 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 182 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727640 -384.734 -384.734 85.857532 33.989536 -64.29052 287.87358 -384.734 0 727700 -384.73438 -384.73438 -2.1827347 1.6589337 10.186081 -18.393219 -384.73438 0 727800 -384.73439 -384.73439 -0.18909656 0.0784286 -0.06478965 -0.58092863 -384.73439 0 727900 -384.73439 -384.73439 0.63589297 -0.35331062 1.2876398 0.97334972 -384.73439 0 728000 -384.73439 -384.73439 -0.0029111082 0.017079136 -0.0099117549 -0.015900705 -384.73439 0 728100 -384.73439 -384.73439 -0.00051857005 -0.015227489 -0.0027216398 0.016393418 -384.73439 0 728200 -384.73439 -384.73439 -0.005121532 0.010765646 -0.035451558 0.0093213166 -384.73439 0 728300 -384.73439 -384.73439 -8.6853092e-05 0.00071747267 -0.0014411034 0.00046307148 -384.73439 0 728400 -384.73439 -384.73439 -0.00010265521 -7.1601727e-05 -0.00013065074 -0.00010571316 -384.73439 0 728500 -384.73439 -384.73439 1.0313194e-07 -9.1382107e-08 1.2559017e-07 2.7518775e-07 -384.73439 0 728556 -384.73439 -384.73439 1.0367566e-08 1.5584484e-08 1.1285433e-08 4.2327809e-09 -384.73439 0 Loop time of 1.6536 on 1 procs for 916 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 = -384.734001055 -384.734385585 -384.734385585 Force two-norm initial, final = 0.238218 1.52826e-11 Force max component initial, final = 0.22226 1.20334e-11 Final line search alpha, max atom move = 1 1.20334e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4399 | 1.4399 | 1.4399 | 0.0 | 87.08 Neigh | 0.01435 | 0.01435 | 0.01435 | 0.0 | 0.87 Comm | 0.038949 | 0.038949 | 0.038949 | 0.0 | 2.36 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.06 Other | | 0.1591 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 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 : 728556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728556 -384.67858 -384.67858 208.59832 -141.51021 4.9546287 762.35054 -384.67858 0 728600 -384.68162 -384.68162 -7.6703196 -2.6807648 2.1756902 -22.505884 -384.68162 0 728700 -384.6817 -384.6817 1.1401737 1.19172 1.2883522 0.94044897 -384.6817 0 728800 -384.68171 -384.68171 -0.068991517 0.066568013 -0.034899998 -0.23864257 -384.68171 0 728900 -384.68171 -384.68171 -0.014633447 -0.019220216 0.028724954 -0.053405078 -384.68171 0 728904 -384.68171 -384.68171 0.00055576975 0.016671357 0.085310613 -0.10031466 -384.68171 0 Loop time of 0.414451 on 1 procs for 348 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 = -384.678579993 -384.681706313 -384.681706313 Force two-norm initial, final = 0.630978 0.000103517 Force max component initial, final = 0.588647 7.74444e-05 Final line search alpha, max atom move = 1 7.74444e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33603 | 0.33603 | 0.33603 | 0.0 | 81.08 Neigh | 0.029163 | 0.029163 | 0.029163 | 0.0 | 7.04 Comm | 0.012787 | 0.012787 | 0.012787 | 0.0 | 3.09 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.10 Other | | 0.036 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 728904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728904 -384.63261 -384.63261 206.11179 -104.98723 13.798598 709.524 -384.63261 0 729000 -384.6352 -384.6352 -9.12636 12.807564 -1.2426333 -38.944011 -384.6352 0 729100 -384.6352 -384.6352 -0.36103607 -0.5832799 -0.73980961 0.23998131 -384.6352 0 729200 -384.63521 -384.63521 0.170281 0.066227809 0.69872278 -0.2541076 -384.63521 0 729300 -384.63521 -384.63521 0.20806197 0.15474616 0.22135492 0.24808483 -384.63521 0 729400 -384.63521 -384.63521 -0.00027734688 2.1075348e-05 -0.0007140334 -0.00013908258 -384.63521 0 729500 -384.63521 -384.63521 -0.00013738803 0.00038820275 -0.00046029238 -0.00034007446 -384.63521 0 729600 -384.63521 -384.63521 1.64045e-05 1.7697256e-05 1.4640622e-05 1.6875622e-05 -384.63521 0 729700 -384.63521 -384.63521 -1.4126517e-09 -1.5402815e-08 -5.0933235e-09 1.6258183e-08 -384.63521 0 729711 -384.63521 -384.63521 -1.6362036e-11 -2.6781061e-09 -3.2141574e-09 5.8431774e-09 -384.63521 0 Loop time of 1.17667 on 1 procs for 807 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 = -384.632611335 -384.635205605 -384.635205605 Force two-norm initial, final = 0.582559 6.14578e-12 Force max component initial, final = 0.547996 4.51231e-12 Final line search alpha, max atom move = 1 4.51231e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0126 | 1.0126 | 1.0126 | 0.0 | 86.06 Neigh | 0.03524 | 0.03524 | 0.03524 | 0.0 | 2.99 Comm | 0.028475 | 0.028475 | 0.028475 | 0.0 | 2.42 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.08 Other | | 0.09918 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729711 -384.59412 -384.59412 197.26523 -57.056615 23.864799 624.98752 -384.59412 0 729800 -384.59608 -384.59608 -10.022151 -15.98802 -28.354353 14.275921 -384.59608 0 729900 -384.59609 -384.59609 -6.6619566 -10.038099 -10.398441 0.4506703 -384.59609 0 730000 -384.5961 -384.5961 -4.1693543 -5.3862923 -5.5084299 -1.6133407 -384.5961 0 730100 -384.5961 -384.5961 0.56878377 0.79731393 0.31572385 0.59331352 -384.5961 0 730200 -384.5961 -384.5961 0.27817569 -0.048409138 0.59851386 0.28442235 -384.5961 0 730300 -384.5961 -384.5961 0.30515317 0.38868887 0.09943001 0.42734061 -384.5961 0 730400 -384.5961 -384.5961 0.084478475 0.1735327 0.072771626 0.0071310994 -384.5961 0 730500 -384.5961 -384.5961 -0.1100188 0.092651476 -0.24548378 -0.17722408 -384.5961 0 730600 -384.5961 -384.5961 0.021520033 0.018690823 0.012924214 0.032945062 -384.5961 0 730700 -384.5961 -384.5961 -0.00064753974 -0.0046187981 -0.0041497475 0.0068259263 -384.5961 0 730800 -384.5961 -384.5961 -4.0937617e-05 0.00014577966 -0.00021785899 -5.0733513e-05 -384.5961 0 730868 -384.5961 -384.5961 -1.6626408e-08 2.1898892e-07 5.6951297e-08 -3.2581944e-07 -384.5961 0 Loop time of 2.43472 on 1 procs for 1157 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 = -384.594119403 -384.596097479 -384.596097479 Force two-norm initial, final = 0.508982 6.32158e-10 Force max component initial, final = 0.482823 2.51684e-10 Final line search alpha, max atom move = 1 2.51684e-10 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.06 | 2.06 | 2.06 | 0.0 | 84.61 Neigh | 0.095066 | 0.095066 | 0.095066 | 0.0 | 3.90 Comm | 0.07084 | 0.07084 | 0.07084 | 0.0 | 2.91 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0013764 | 0.0013764 | 0.0013764 | 0.0 | 0.06 Other | | 0.2072 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 121 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730868 -384.56334 -384.56334 170.26141 -34.638166 20.75148 524.67091 -384.56334 0 730900 -384.56463 -384.56463 -4.6739405 -9.4734686 -3.101454 -1.4468989 -384.56463 0 731000 -384.56469 -384.56469 4.5195216 8.978053 4.0653813 0.5151306 -384.56469 0 731100 -384.56469 -384.56469 2.8296486 4.3130142 3.763078 0.41285369 -384.56469 0 731200 -384.56469 -384.56469 -1.6926602 -1.3247014 -1.2301094 -2.5231697 -384.56469 0 731300 -384.56469 -384.56469 -0.15935607 -0.10206369 -0.17528848 -0.20071604 -384.56469 0 731400 -384.56469 -384.56469 -0.04241008 -0.073620303 -0.032944156 -0.020665782 -384.56469 0 731500 -384.56469 -384.56469 -0.051363608 -0.098210115 -0.02703077 -0.028849938 -384.56469 0 731600 -384.56469 -384.56469 -0.012663594 -0.037503202 0.0041543548 -0.0046419347 -384.56469 0 731700 -384.56469 -384.56469 -0.00020734452 -0.0001782864 -0.00026018177 -0.00018356539 -384.56469 0 731800 -384.56469 -384.56469 -6.7237884e-07 1.5184052e-05 -4.420155e-06 -1.2781034e-05 -384.56469 0 731802 -384.56469 -384.56469 -4.1536023e-06 -5.662262e-06 -3.7567668e-06 -3.0417782e-06 -384.56469 0 Loop time of 2.07917 on 1 procs for 934 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 = -384.563341891 -384.564691932 -384.564691932 Force two-norm initial, final = 0.425826 7.04108e-09 Force max component initial, final = 0.405425 4.37654e-09 Final line search alpha, max atom move = 1 4.37654e-09 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8399 | 1.8399 | 1.8399 | 0.0 | 88.49 Neigh | 0.032958 | 0.032958 | 0.032958 | 0.0 | 1.59 Comm | 0.082709 | 0.082709 | 0.082709 | 0.0 | 3.98 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.05 Other | | 0.1224 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 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 : 731802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731802 -384.54002 -384.54002 127.98344 -33.998897 14.739719 403.20951 -384.54002 0 731900 -384.54078 -384.54078 -11.850552 -11.100395 -11.095172 -13.356089 -384.54078 0 732000 -384.54079 -384.54079 -1.5045399 -0.037801496 -0.052536546 -4.4232817 -384.54079 0 732100 -384.54079 -384.54079 -0.72165384 -0.018475611 -0.017542038 -2.1289439 -384.54079 0 732200 -384.54079 -384.54079 0.2951941 0.37396684 0.25258304 0.25903244 -384.54079 0 732300 -384.54079 -384.54079 -0.15161588 -0.22179776 -0.021881294 -0.21116858 -384.54079 0 732400 -384.54079 -384.54079 -0.036077346 -0.042260846 0.063205742 -0.12917693 -384.54079 0 732500 -384.54079 -384.54079 -0.010551252 0.039776676 -0.043981428 -0.027449005 -384.54079 0 732600 -384.54079 -384.54079 -0.0067283405 -0.0031439565 -0.0087268121 -0.0083142528 -384.54079 0 732700 -384.54079 -384.54079 0.0008265191 0.0012298498 0.00030673206 0.00094297542 -384.54079 0 732800 -384.54079 -384.54079 3.5206274e-06 1.7521762e-05 -0.00010578823 9.8828348e-05 -384.54079 0 732900 -384.54079 -384.54079 1.8137439e-07 1.4929223e-06 2.1055123e-06 -3.0543115e-06 -384.54079 0 732991 -384.54079 -384.54079 4.1915871e-11 -1.143617e-09 -2.8152995e-09 4.0846641e-09 -384.54079 0 Loop time of 1.72761 on 1 procs for 1189 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.540023374 -384.540792497 -384.540792497 Force two-norm initial, final = 0.326759 4.29916e-12 Force max component initial, final = 0.311632 3.15676e-12 Final line search alpha, max atom move = 1 3.15676e-12 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4506 | 1.4506 | 1.4506 | 0.0 | 83.96 Neigh | 0.087641 | 0.087641 | 0.087641 | 0.0 | 5.07 Comm | 0.064546 | 0.064546 | 0.064546 | 0.0 | 3.74 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.0012169 | 0.0012169 | 0.0012169 | 0.0 | 0.07 Other | | 0.1234 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 92 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732991 -384.52426 -384.52426 81.896068 -38.198977 5.4534141 278.43377 -384.52426 0 733000 -384.52453 -384.52453 -54.119169 -179.33116 53.486863 -36.513208 -384.52453 0 733100 -384.52461 -384.52461 -0.05808036 -4.6779133 -6.6912102 11.194882 -384.52461 0 733200 -384.52461 -384.52461 -0.13215211 -0.07035422 -0.24579574 -0.080306369 -384.52461 0 733300 -384.52461 -384.52461 0.028624763 -0.074107414 -0.1517672 0.3117489 -384.52461 0 733400 -384.52461 -384.52461 -0.012598304 -0.0043592122 -0.044567406 0.011131706 -384.52461 0 733500 -384.52461 -384.52461 -0.0010010487 -0.00048672689 -0.00079478027 -0.001721639 -384.52461 0 733600 -384.52461 -384.52461 -0.00030618263 -0.00035602357 -0.00038931357 -0.00017321075 -384.52461 0 733700 -384.52461 -384.52461 -8.9444226e-05 -0.00021607214 -0.00016178995 0.00010952942 -384.52461 0 733775 -384.52461 -384.52461 -5.0263707e-08 -1.0813906e-07 2.9139544e-09 -4.5566014e-08 -384.52461 0 Loop time of 1.3425 on 1 procs for 784 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 = -384.524259268 -384.524609354 -384.524609354 Force two-norm initial, final = 0.225995 1.19027e-10 Force max component initial, final = 0.215228 8.36035e-11 Final line search alpha, max atom move = 1 8.36035e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1295 | 1.1295 | 1.1295 | 0.0 | 84.13 Neigh | 0.036324 | 0.036324 | 0.036324 | 0.0 | 2.71 Comm | 0.023126 | 0.023126 | 0.023126 | 0.0 | 1.72 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.06 Other | | 0.1526 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 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 : 733775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733775 -384.51669 -384.51669 44.230662 -17.24665 0.58582265 149.35281 -384.51669 0 733800 -384.51678 -384.51678 17.059158 -6.0338588 25.147549 32.063784 -384.51678 0 733900 -384.51678 -384.51678 3.3930518 4.9567852 4.7633155 0.45905477 -384.51678 0 734000 -384.51678 -384.51678 1.9519396 2.7008346 2.5803055 0.57467864 -384.51678 0 734100 -384.51679 -384.51679 -0.12618723 -0.50348776 -0.46772213 0.59264819 -384.51679 0 734200 -384.51679 -384.51679 0.17771764 -0.079948883 0.37564859 0.2374532 -384.51679 0 734300 -384.51679 -384.51679 0.04247073 0.071325325 0.0058998887 0.050186977 -384.51679 0 734347 -384.51679 -384.51679 -0.046918123 -0.017120937 -0.10027604 -0.023357389 -384.51679 0 Loop time of 0.741402 on 1 procs for 572 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 = -384.516691093 -384.516785152 -384.516785152 Force two-norm initial, final = 0.120031 8.74344e-05 Force max component initial, final = 0.115461 7.75262e-05 Final line search alpha, max atom move = 1 7.75262e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65484 | 0.65484 | 0.65484 | 0.0 | 88.32 Neigh | 0.017273 | 0.017273 | 0.017273 | 0.0 | 2.33 Comm | 0.017355 | 0.017355 | 0.017355 | 0.0 | 2.34 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.08 Other | | 0.05126 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 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 : 734347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734347 -384.51778 -384.51778 18.274603 26.580347 -3.2008007 31.444263 -384.51778 0 734400 -384.51779 -384.51779 4.0155472 6.8588469 4.1548503 1.0329444 -384.51779 0 734500 -384.51779 -384.51779 0.14725074 0.18814426 -0.84141252 1.0950205 -384.51779 0 734600 -384.51779 -384.51779 -0.20938106 -0.20417765 -0.21328877 -0.21067676 -384.51779 0 734700 -384.51779 -384.51779 0.43109338 -0.021582424 0.23317262 1.0816899 -384.51779 0 734800 -384.51779 -384.51779 -0.046161927 -0.060744244 0.015979821 -0.093721358 -384.51779 0 734900 -384.51779 -384.51779 -0.0066306173 -0.011222477 -0.0054307145 -0.0032386603 -384.51779 0 735000 -384.51779 -384.51779 -0.0027450649 -0.003614176 -0.0015268722 -0.0030941466 -384.51779 0 735100 -384.51779 -384.51779 0.0010898948 0.0007960421 0.0013243279 0.0011493144 -384.51779 0 735200 -384.51779 -384.51779 2.8631186e-08 -9.2922676e-07 1.6841778e-06 -6.6905749e-07 -384.51779 0 735290 -384.51779 -384.51779 5.5300337e-10 -1.7279347e-09 3.4767709e-09 -8.982616e-11 -384.51779 0 Loop time of 0.935282 on 1 procs for 943 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 = -384.517779133 -384.517786937 -384.517786937 Force two-norm initial, final = 0.0330219 3.72929e-12 Force max component initial, final = 0.0243103 2.68807e-12 Final line search alpha, max atom move = 1 2.68807e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82345 | 0.82345 | 0.82345 | 0.0 | 88.04 Neigh | 0.0012951 | 0.0012951 | 0.0012951 | 0.0 | 0.14 Comm | 0.026127 | 0.026127 | 0.026127 | 0.0 | 2.79 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.09 Other | | 0.08333 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735290 -384.52732 -384.52732 -15.753218 59.673096 -6.7975748 -100.13518 -384.52732 0 735300 -384.52739 -384.52739 -27.007671 18.847568 -55.167563 -44.703017 -384.52739 0 735400 -384.5274 -384.5274 -1.797408 -2.4640611 -0.04500322 -2.8831597 -384.5274 0 735500 -384.5274 -384.5274 -1.4551295 -1.0279561 -2.0065121 -1.3309203 -384.5274 0 735600 -384.5274 -384.5274 0.15339942 -0.023878325 0.46581796 0.018258625 -384.5274 0 735700 -384.5274 -384.5274 -0.21309969 -0.30072661 -0.21580574 -0.12276674 -384.5274 0 735800 -384.5274 -384.5274 -1.9082001e-05 -5.5120341e-05 3.5533294e-05 -3.7658957e-05 -384.5274 0 735879 -384.5274 -384.5274 1.9487035e-06 4.4707417e-06 -6.1795991e-06 7.5549679e-06 -384.5274 0 Loop time of 0.885593 on 1 procs for 589 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 = -384.527322661 -384.527402586 -384.527402586 Force two-norm initial, final = 0.0958373 1.02344e-08 Force max component initial, final = 0.0774182 5.8412e-09 Final line search alpha, max atom move = 1 5.8412e-09 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78252 | 0.78252 | 0.78252 | 0.0 | 88.36 Neigh | 0.0051773 | 0.0051773 | 0.0051773 | 0.0 | 0.58 Comm | 0.016618 | 0.016618 | 0.016618 | 0.0 | 1.88 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.07 Other | | 0.08059 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 735879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735879 -384.54456 -384.54456 -67.3651 56.879467 -12.258035 -246.71673 -384.54456 0 735900 -384.54487 -384.54487 -25.698812 -30.991498 -36.624864 -9.4800741 -384.54487 0 736000 -384.54491 -384.54491 2.6907343 1.7366571 1.515747 4.8197988 -384.54491 0 736100 -384.54491 -384.54491 -0.55830331 -0.22556471 -1.0279255 -0.42141974 -384.54491 0 736200 -384.54491 -384.54491 -0.4639024 -0.33754532 -0.44945869 -0.60470319 -384.54491 0 736300 -384.54491 -384.54491 0.10763125 0.0919743 0.12948384 0.10143562 -384.54491 0 736400 -384.54491 -384.54491 0.077816007 0.056090755 0.098235237 0.079122029 -384.54491 0 736500 -384.54491 -384.54491 0.014904044 0.010779106 0.020443766 0.013489259 -384.54491 0 736600 -384.54491 -384.54491 0.010504922 0.010430285 0.010746769 0.010337712 -384.54491 0 736700 -384.54491 -384.54491 0.00040646116 0.00043647001 0.00040337943 0.00037953404 -384.54491 0 736800 -384.54491 -384.54491 9.2750953e-10 -2.5008395e-09 6.1585406e-08 -5.6302038e-08 -384.54491 0 736854 -384.54491 -384.54491 -7.9060297e-10 -1.0524568e-09 -1.6897563e-09 3.7040417e-10 -384.54491 0 Loop time of 1.37555 on 1 procs for 975 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 = -384.544561096 -384.544910886 -384.544910886 Force two-norm initial, final = 0.205759 4.57592e-12 Force max component initial, final = 0.19074 1.47305e-12 Final line search alpha, max atom move = 1 1.47305e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1835 | 1.1835 | 1.1835 | 0.0 | 86.04 Neigh | 0.024029 | 0.024029 | 0.024029 | 0.0 | 1.75 Comm | 0.030196 | 0.030196 | 0.030196 | 0.0 | 2.20 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.02 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.08 Other | | 0.1365 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736854 -384.569 -384.569 -127.35666 35.004344 -19.595135 -397.4792 -384.569 0 736900 -384.56981 -384.56981 -1.2711875 1.5158873 2.1471436 -7.4765934 -384.56981 0 737000 -384.56984 -384.56984 -5.6045932 -7.5973381 -8.0635666 -1.1528748 -384.56984 0 737100 -384.56984 -384.56984 -2.1575971 -2.7579119 -3.0849782 -0.62990136 -384.56984 0 737200 -384.56984 -384.56984 0.30559672 0.51272306 0.25785626 0.14621083 -384.56984 0 737300 -384.56984 -384.56984 -0.27702772 -0.30843009 -0.52881491 0.0061618575 -384.56984 0 737400 -384.56984 -384.56984 -0.067290633 0.010002121 -0.011289481 -0.20058454 -384.56984 0 737436 -384.56984 -384.56984 -0.067367841 -0.011656344 -0.11691297 -0.073534213 -384.56984 0 Loop time of 1.09947 on 1 procs for 582 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 = -384.569004644 -384.569841688 -384.569841688 Force two-norm initial, final = 0.32267 0.000123561 Force max component initial, final = 0.307268 9.03643e-05 Final line search alpha, max atom move = 1 9.03643e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86851 | 0.86851 | 0.86851 | 0.0 | 78.99 Neigh | 0.046758 | 0.046758 | 0.046758 | 0.0 | 4.25 Comm | 0.043617 | 0.043617 | 0.043617 | 0.0 | 3.97 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.06 Other | | 0.1398 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 737436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737436 -384.60099 -384.60099 -184.54665 20.274385 -30.341976 -543.57235 -384.60099 0 737500 -384.60243 -384.60243 -48.172434 -85.454498 -67.806351 8.7435464 -384.60243 0 737600 -384.60247 -384.60247 -9.0476782 -15.497222 -14.577681 2.9318687 -384.60247 0 737700 -384.60248 -384.60248 -4.167294 -6.6069693 -6.4386898 0.54377714 -384.60248 0 737800 -384.60249 -384.60249 -0.28060385 0.46827882 -3.902932 2.5928416 -384.60249 0 737900 -384.60249 -384.60249 0.084698909 0.061447131 0.085215927 0.10743367 -384.60249 0 738000 -384.60249 -384.60249 0.04957335 0.044401768 0.040066838 0.064251445 -384.60249 0 738100 -384.60249 -384.60249 0.00035958418 0.0012108966 5.9461684e-05 -0.00019160576 -384.60249 0 738200 -384.60249 -384.60249 -3.5893465e-07 -1.6550228e-05 9.1797163e-07 1.4555453e-05 -384.60249 0 738300 -384.60249 -384.60249 -1.9438842e-09 3.988392e-08 1.4729524e-08 -6.0445097e-08 -384.60249 0 738301 -384.60249 -384.60249 -1.5967307e-07 -6.7430928e-08 -2.9087946e-07 -1.2070881e-07 -384.60249 0 Loop time of 1.0946 on 1 procs for 865 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.600991723 -384.602485477 -384.602485477 Force two-norm initial, final = 0.438623 2.4941e-10 Force max component initial, final = 0.420136 2.24773e-10 Final line search alpha, max atom move = 1 2.24773e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82817 | 0.82817 | 0.82817 | 0.0 | 75.66 Neigh | 0.15346 | 0.15346 | 0.15346 | 0.0 | 14.02 Comm | 0.03217 | 0.03217 | 0.03217 | 0.0 | 2.94 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.08 Other | | 0.07975 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 201 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738301 -384.64125 -384.64125 -215.06097 40.358481 -29.107841 -656.43356 -384.64125 0 738400 -384.64348 -384.64348 2.3330558 6.4787705 5.423145 -4.902748 -384.64348 0 738500 -384.6435 -384.6435 -3.8066558 -5.634543 -5.7590478 -0.026376573 -384.6435 0 738600 -384.6435 -384.6435 -1.8504904 -3.1934488 -3.2984587 0.94043618 -384.6435 0 738700 -384.6435 -384.6435 0.17860627 0.12935276 0.20191646 0.2045496 -384.6435 0 738800 -384.6435 -384.6435 0.067431132 0.029447556 0.099779222 0.073066617 -384.6435 0 738900 -384.6435 -384.6435 0.00060319149 -0.00080872253 0.0017861784 0.00083211863 -384.6435 0 738990 -384.6435 -384.6435 2.9935332e-05 -4.5239288e-05 0.0001505486 -1.550331e-05 -384.6435 0 Loop time of 1.10882 on 1 procs for 689 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.641248247 -384.643496777 -384.643496777 Force two-norm initial, final = 0.529878 1.26703e-07 Force max component initial, final = 0.507252 1.16302e-07 Final line search alpha, max atom move = 1 1.16302e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91797 | 0.91797 | 0.91797 | 0.0 | 82.79 Neigh | 0.06631 | 0.06631 | 0.06631 | 0.0 | 5.98 Comm | 0.02366 | 0.02366 | 0.02366 | 0.0 | 2.13 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.07 Other | | 0.1 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 119 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738990 -384.68984 -384.68984 -229.36674 76.902477 -23.182804 -741.81988 -384.68984 0 739000 -384.69212 -384.69212 223.28439 73.142572 163.61547 433.09513 -384.69212 0 739100 -384.69273 -384.69273 3.3717828 0.23227326 4.0857151 5.7973601 -384.69273 0 739200 -384.69274 -384.69274 -1.2802909 -0.58797222 -1.7530588 -1.4998417 -384.69274 0 739300 -384.69275 -384.69275 -0.056240047 -0.062732073 -0.062080617 -0.043907451 -384.69275 0 739400 -384.69275 -384.69275 0.00070885896 -0.0065600497 -0.0021601625 0.010846789 -384.69275 0 739500 -384.69275 -384.69275 0.00069092459 0.00059711774 0.00078376363 0.0006918924 -384.69275 0 739600 -384.69275 -384.69275 1.0606742e-07 1.4867527e-06 -1.7448185e-06 5.7626806e-07 -384.69275 0 739700 -384.69275 -384.69275 4.0752951e-08 1.1179834e-07 -2.7979938e-07 2.9025989e-07 -384.69275 0 739800 -384.69275 -384.69275 -2.0702362e-08 -1.8482471e-08 -1.6895514e-08 -2.6729102e-08 -384.69275 0 739839 -384.69275 -384.69275 -1.453681e-09 2.796561e-09 -4.2750086e-09 -2.8825952e-09 -384.69275 0 Loop time of 1.12059 on 1 procs for 849 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 = -384.689839932 -384.692745399 -384.692745399 Force two-norm initial, final = 0.601221 5.73589e-12 Force max component initial, final = 0.573071 3.30159e-12 Final line search alpha, max atom move = 1 3.30159e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94588 | 0.94588 | 0.94588 | 0.0 | 84.41 Neigh | 0.039591 | 0.039591 | 0.039591 | 0.0 | 3.53 Comm | 0.027188 | 0.027188 | 0.027188 | 0.0 | 2.43 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.07 Other | | 0.1069 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 80 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739839 -384.74558 -384.74558 -231.90654 106.33094 -11.65149 -790.39906 -384.74558 0 739900 -384.74888 -384.74888 18.503477 22.773607 3.0704667 29.666357 -384.74888 0 740000 -384.749 -384.749 2.2416073 3.0077905 0.87910804 2.8379235 -384.749 0 740100 -384.749 -384.749 0.056636883 -0.81970486 0.35430467 0.63531084 -384.749 0 740200 -384.749 -384.749 -0.13339989 0.54874864 -0.49538821 -0.45356009 -384.749 0 740300 -384.749 -384.749 0.0075304182 0.016725841 0.0050613094 0.00080410397 -384.749 0 740400 -384.749 -384.749 -0.0018795479 0.0047975166 -0.0027228123 -0.007713348 -384.749 0 740500 -384.749 -384.749 5.9551755e-05 7.9218108e-05 0.00026790716 -0.00016847 -384.749 0 740600 -384.749 -384.749 -4.5922516e-07 1.9814644e-06 1.2814268e-05 -1.6173408e-05 -384.749 0 740700 -384.749 -384.749 1.272853e-08 1.8440103e-08 3.8046407e-08 -1.8300919e-08 -384.749 0 740711 -384.749 -384.749 -4.7919481e-09 -3.4851452e-09 -6.6086977e-09 -4.2820016e-09 -384.749 0 Loop time of 1.02314 on 1 procs for 872 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 = -384.745577522 -384.748998806 -384.748998806 Force two-norm initial, final = 0.644328 7.18896e-12 Force max component initial, final = 0.610421 5.10245e-12 Final line search alpha, max atom move = 1 5.10245e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83612 | 0.83612 | 0.83612 | 0.0 | 81.72 Neigh | 0.061033 | 0.061033 | 0.061033 | 0.0 | 5.97 Comm | 0.028289 | 0.028289 | 0.028289 | 0.0 | 2.76 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.09 Other | | 0.09662 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 93 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740711 -384.80634 -384.80634 -240.07366 100.95338 -11.452135 -809.72224 -384.80634 0 740800 -384.81008 -384.81008 26.116022 49.895997 4.7201356 23.731934 -384.81008 0 740900 -384.81011 -384.81011 -0.16975511 -0.040591795 -1.3109931 0.8423196 -384.81011 0 741000 -384.81012 -384.81012 -0.72503229 -0.16731538 -0.42436581 -1.5834157 -384.81012 0 741100 -384.81012 -384.81012 0.024503574 0.033930245 0.013899381 0.025681097 -384.81012 0 741200 -384.81012 -384.81012 0.0010720205 -0.0025183536 0.0029560549 0.0027783603 -384.81012 0 741300 -384.81012 -384.81012 0.00063198141 0.0022196001 -0.0007349788 0.00041132287 -384.81012 0 741400 -384.81012 -384.81012 0.0002014818 0.00025623198 0.00011531095 0.00023290247 -384.81012 0 741500 -384.81012 -384.81012 -7.987334e-08 -1.0511579e-07 -1.01236e-07 -3.3268234e-08 -384.81012 0 741579 -384.81012 -384.81012 -5.323342e-09 -2.7417601e-09 -7.6618419e-09 -5.566424e-09 -384.81012 0 Loop time of 1.38286 on 1 procs for 868 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.806335878 -384.81011557 -384.81011557 Force two-norm initial, final = 0.661088 8.51581e-12 Force max component initial, final = 0.625165 5.91388e-12 Final line search alpha, max atom move = 1 5.91388e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1681 | 1.1681 | 1.1681 | 0.0 | 84.47 Neigh | 0.039684 | 0.039684 | 0.039684 | 0.0 | 2.87 Comm | 0.052087 | 0.052087 | 0.052087 | 0.0 | 3.77 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.06 Other | | 0.1219 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741579 -384.86949 -384.86949 -245.36404 76.244591 -11.145925 -801.1908 -384.86949 0 741600 -384.87311 -384.87311 -51.523002 -80.314122 -24.970152 -49.284733 -384.87311 0 741700 -384.87337 -384.87337 3.7451127 7.3002718 0.44430015 3.4907663 -384.87337 0 741800 -384.87337 -384.87337 0.37483669 0.96188556 0.28562907 -0.12300457 -384.87337 0 741900 -384.87337 -384.87337 0.5693921 0.62872798 -0.078952095 1.1584004 -384.87337 0 742000 -384.87337 -384.87337 -0.27089703 -0.58359405 -0.22715354 -0.001943512 -384.87337 0 742100 -384.87337 -384.87337 -0.29328879 -0.84769706 0.20831921 -0.24048851 -384.87337 0 742200 -384.87337 -384.87337 -0.1326754 -0.055113187 0.026273804 -0.36918682 -384.87337 0 742300 -384.87337 -384.87337 0.038588087 0.053412915 0.013613382 0.048737963 -384.87337 0 742400 -384.87337 -384.87337 0.012698741 0.032200042 -0.00063964008 0.0065358211 -384.87337 0 742500 -384.87337 -384.87337 8.6206698e-05 0.00036511453 0.000266144 -0.00037263844 -384.87337 0 742532 -384.87337 -384.87337 -0.00015752881 -0.00091034478 -0.0005270919 0.00096485025 -384.87337 0 Loop time of 1.53337 on 1 procs for 953 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 = -384.869491263 -384.873370772 -384.873370772 Force two-norm initial, final = 0.653862 1.20199e-06 Force max component initial, final = 0.6184 7.44885e-07 Final line search alpha, max atom move = 1 7.44885e-07 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3078 | 1.3078 | 1.3078 | 0.0 | 85.29 Neigh | 0.035155 | 0.035155 | 0.035155 | 0.0 | 2.29 Comm | 0.073977 | 0.073977 | 0.073977 | 0.0 | 4.82 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.06 Other | | 0.1152 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742532 -384.93163 -384.93163 -244.93117 38.279377 -7.380001 -765.69288 -384.93163 0 742600 -384.9352 -384.9352 26.344603 9.593281 39.926234 29.514293 -384.9352 0 742700 -384.93529 -384.93529 -4.0041033 -11.966615 -4.1992172 4.1535222 -384.93529 0 742800 -384.93529 -384.93529 1.036126 2.9196139 -0.82995903 1.0187231 -384.93529 0 742900 -384.93529 -384.93529 -0.21574818 -0.2581353 0.15886173 -0.54797097 -384.93529 0 743000 -384.93529 -384.93529 0.040288353 -0.086497388 0.089363532 0.11799892 -384.93529 0 743100 -384.93529 -384.93529 0.0011425866 -0.0022047011 0.002201248 0.0034312127 -384.93529 0 743200 -384.93529 -384.93529 0.0020211949 0.0040251256 -0.0007971168 0.0028355758 -384.93529 0 743300 -384.93529 -384.93529 -2.8763788e-06 -3.4184625e-06 -2.569117e-06 -2.6415567e-06 -384.93529 0 743392 -384.93529 -384.93529 2.5268052e-09 4.4378059e-09 2.3059096e-09 8.3670004e-10 -384.93529 0 Loop time of 1.4572 on 1 procs for 860 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.931633278 -384.935291681 -384.935291681 Force two-norm initial, final = 0.623948 4.83908e-12 Force max component initial, final = 0.590833 3.42269e-12 Final line search alpha, max atom move = 1 3.42269e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2479 | 1.2479 | 1.2479 | 0.0 | 85.64 Neigh | 0.083534 | 0.083534 | 0.083534 | 0.0 | 5.73 Comm | 0.028346 | 0.028346 | 0.028346 | 0.0 | 1.95 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.06 Other | | 0.09633 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743392 -384.98851 -384.98851 -226.26157 -5.250671 6.8053896 -680.33942 -384.98851 0 743400 -384.99068 -384.99068 84.956588 157.5163 -5.4544943 102.80795 -384.99068 0 743500 -384.99149 -384.99149 -0.86251601 3.5823251 -0.10186621 -6.0680069 -384.99149 0 743600 -384.99149 -384.99149 -0.029793317 0.0038649559 -0.36673462 0.27348971 -384.99149 0 743700 -384.99149 -384.99149 0.30322243 0.25195908 0.5593973 0.098310921 -384.99149 0 743800 -384.99149 -384.99149 0.12496268 0.00042982747 -0.18031138 0.5547696 -384.99149 0 743900 -384.99149 -384.99149 -0.12910965 -0.19468245 -0.033384579 -0.15926192 -384.99149 0 744000 -384.99149 -384.99149 -0.0072219985 -0.017621929 -0.002134114 -0.0019099523 -384.99149 0 744100 -384.99149 -384.99149 -1.3691773e-06 -0.001349371 0.0015532881 -0.00020802454 -384.99149 0 744200 -384.99149 -384.99149 3.4189478e-05 3.7251282e-05 2.874449e-05 3.6572663e-05 -384.99149 0 744300 -384.99149 -384.99149 -1.3367081e-07 -1.6685321e-07 -1.0219233e-07 -1.3196688e-07 -384.99149 0 744363 -384.99149 -384.99149 6.4623891e-10 2.8856106e-09 -2.2039347e-10 -7.2650035e-10 -384.99149 0 Loop time of 1.12814 on 1 procs for 971 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.988506652 -384.991492607 -384.991492607 Force two-norm initial, final = 0.55424 4.58702e-12 Force max component initial, final = 0.52483 2.22509e-12 Final line search alpha, max atom move = 1 2.22509e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98444 | 0.98444 | 0.98444 | 0.0 | 87.26 Neigh | 0.025732 | 0.025732 | 0.025732 | 0.0 | 2.28 Comm | 0.029157 | 0.029157 | 0.029157 | 0.0 | 2.58 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.09 Other | | 0.08763 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 Neighbor list builds = 52 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 : 744363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744363 -385.03521 -385.03521 -188.88835 -54.853605 33.352283 -545.16372 -385.03521 0 744400 -385.03703 -385.03703 20.438817 18.924941 60.073902 -17.68239 -385.03703 0 744500 -385.03714 -385.03714 1.3802536 1.1201572 1.030984 1.9896198 -385.03714 0 744600 -385.03714 -385.03714 -0.16745184 -0.026621888 -0.3411029 -0.13463074 -385.03714 0 744700 -385.03714 -385.03714 -0.25587181 -0.40815017 -0.35847876 -0.0009865019 -385.03714 0 744800 -385.03714 -385.03714 0.0021507119 0.00095913342 0.0038496173 0.0016433851 -385.03714 0 744900 -385.03714 -385.03714 -3.8369837e-05 -8.0963432e-05 5.0202194e-05 -8.4348272e-05 -385.03714 0 745000 -385.03714 -385.03714 -8.3068728e-06 2.2638852e-05 -4.9377247e-05 1.8177772e-06 -385.03714 0 745100 -385.03714 -385.03714 -2.3544361e-06 -2.4196722e-06 -2.3732899e-06 -2.2703463e-06 -385.03714 0 745138 -385.03714 -385.03714 2.0180319e-09 1.491049e-08 5.6525589e-09 -1.4508953e-08 -385.03714 0 Loop time of 0.944714 on 1 procs for 775 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 = -385.035209802 -385.037137768 -385.037137768 Force two-norm initial, final = 0.447506 3.11821e-11 Force max component initial, final = 0.420449 1.14962e-11 Final line search alpha, max atom move = 1 1.14962e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79867 | 0.79867 | 0.79867 | 0.0 | 84.54 Neigh | 0.030615 | 0.030615 | 0.030615 | 0.0 | 3.24 Comm | 0.024213 | 0.024213 | 0.024213 | 0.0 | 2.56 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.08 Other | | 0.09033 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745138 -385.06719 -385.06719 -126.6194 -102.31517 71.561297 -349.10433 -385.06719 0 745200 -385.06803 -385.06803 20.479652 25.422139 1.3562282 34.66059 -385.06803 0 745300 -385.06805 -385.06805 -1.1414418 -4.8282247 3.1479199 -1.7440205 -385.06805 0 745400 -385.06805 -385.06805 0.13485027 1.1592285 -1.1743551 0.41967741 -385.06805 0 745500 -385.06805 -385.06805 -0.50871637 -0.36411903 -0.85272849 -0.3093016 -385.06805 0 745600 -385.06805 -385.06805 -0.0034094514 -0.058570699 0.11532856 -0.066986212 -385.06805 0 745700 -385.06805 -385.06805 -0.056830414 -0.065356114 -0.051340039 -0.053795088 -385.06805 0 745800 -385.06805 -385.06805 0.015671407 0.036459715 0.01080085 -0.00024634323 -385.06805 0 745900 -385.06805 -385.06805 0.00063347456 0.00097902288 0.0029627386 -0.0020413378 -385.06805 0 746000 -385.06805 -385.06805 5.0512417e-06 4.4535212e-06 4.94131e-06 5.7588939e-06 -385.06805 0 746060 -385.06805 -385.06805 -4.3192487e-08 -9.7533811e-08 2.7785926e-08 -5.9829574e-08 -385.06805 0 Loop time of 1.43779 on 1 procs for 922 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 = -385.067189119 -385.06805154 -385.06805154 Force two-norm initial, final = 0.301973 9.19957e-11 Force max component initial, final = 0.26919 7.51986e-11 Final line search alpha, max atom move = 1 7.51986e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2606 | 1.2606 | 1.2606 | 0.0 | 87.67 Neigh | 0.019778 | 0.019778 | 0.019778 | 0.0 | 1.38 Comm | 0.027771 | 0.027771 | 0.027771 | 0.0 | 1.93 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.07 Other | | 0.1285 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 746060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746060 -385.08186 -385.08186 -54.585509 -147.40066 112.76973 -129.1256 -385.08186 0 746100 -385.08202 -385.08202 5.1740211 6.9410427 8.4760525 0.10496814 -385.08202 0 746200 -385.08203 -385.08203 0.12432362 -1.8732031 0.18698258 2.0591914 -385.08203 0 746300 -385.08203 -385.08203 -0.042101544 0.60362441 0.95081787 -1.6807469 -385.08203 0 746400 -385.08203 -385.08203 0.58613939 0.66735122 0.85076951 0.24029745 -385.08203 0 746500 -385.08203 -385.08203 -0.16809796 -0.51707273 -0.0043189139 0.017097781 -385.08203 0 746600 -385.08203 -385.08203 -0.086599798 -0.051726041 -0.1188797 -0.089193652 -385.08203 0 746700 -385.08203 -385.08203 -0.0030646255 -0.0036742058 -0.0026700445 -0.0028496263 -385.08203 0 746800 -385.08203 -385.08203 0.00033283964 -0.0030399159 0.00020277678 0.0038356581 -385.08203 0 746900 -385.08203 -385.08203 1.5621878e-05 1.4555191e-05 1.0859989e-05 2.1450455e-05 -385.08203 0 747000 -385.08203 -385.08203 1.1775176e-08 -2.6424863e-08 6.5666394e-08 -3.916003e-09 -385.08203 0 747100 -385.08203 -385.08203 8.2755959e-09 6.0268809e-09 8.4261904e-09 1.0373717e-08 -385.08203 0 747104 -385.08203 -385.08203 4.1398149e-09 5.6814367e-09 -2.0554202e-09 8.7934281e-09 -385.08203 0 Loop time of 1.14343 on 1 procs for 1044 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 = -385.081858268 -385.082032904 -385.082032904 Force two-norm initial, final = 0.179652 1.07435e-11 Force max component initial, final = 0.113644 6.77978e-12 Final line search alpha, max atom move = 1 6.77978e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98034 | 0.98034 | 0.98034 | 0.0 | 85.74 Neigh | 0.036588 | 0.036588 | 0.036588 | 0.0 | 3.20 Comm | 0.031113 | 0.031113 | 0.031113 | 0.0 | 2.72 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.0010483 | 0.0010483 | 0.0010483 | 0.0 | 0.09 Other | | 0.09412 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747104 -385.07955 -385.07955 15.772286 -183.2914 149.68402 80.924239 -385.07955 0 747200 -385.07962 -385.07962 -0.12877852 -0.3469969 0.53199974 -0.57133841 -385.07962 0 747300 -385.07962 -385.07962 -1.1839887 -1.6381095 -0.17561358 -1.7382431 -385.07962 0 747400 -385.07962 -385.07962 -0.030402557 -0.012422316 -0.034100623 -0.044684733 -385.07962 0 747500 -385.07962 -385.07962 -0.0018256123 -0.00031998904 0.0031876431 -0.0083444909 -385.07962 0 747600 -385.07962 -385.07962 -5.4062948e-05 0.0004811294 -0.00080772429 0.00016440604 -385.07962 0 747700 -385.07962 -385.07962 1.0929138e-07 9.3609461e-08 3.7320809e-08 1.9694386e-07 -385.07962 0 747755 -385.07962 -385.07962 5.8076001e-07 7.5031591e-07 4.5239862e-07 5.395655e-07 -385.07962 0 Loop time of 1.16309 on 1 procs for 651 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 = -385.079550929 -385.079621351 -385.079621351 Force two-norm initial, final = 0.193881 7.98473e-10 Force max component initial, final = 0.141307 5.78595e-10 Final line search alpha, max atom move = 1 5.78595e-10 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.015 | 1.015 | 1.015 | 0.0 | 87.27 Neigh | 0.0025604 | 0.0025604 | 0.0025604 | 0.0 | 0.22 Comm | 0.042653 | 0.042653 | 0.042653 | 0.0 | 3.67 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.05 Other | | 0.1021 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 747755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747755 -385.06332 -385.06332 65.900071 -211.83323 173.5008 236.03264 -385.06332 0 747800 -385.06367 -385.06367 -6.9939565 -8.4826352 -5.2238153 -7.2754191 -385.06367 0 747900 -385.06368 -385.06368 -2.2038955 -2.5390625 -1.2515747 -2.8210494 -385.06368 0 748000 -385.06368 -385.06368 0.36953337 0.33190648 0.53496562 0.24172802 -385.06368 0 748100 -385.06368 -385.06368 0.48202009 0.079527222 0.42465633 0.94187671 -385.06368 0 748200 -385.06368 -385.06368 -0.13190575 -0.20544027 -0.16441311 -0.025863869 -385.06368 0 748300 -385.06368 -385.06368 -0.000921566 -0.0050456347 0.0016494938 0.00063144294 -385.06368 0 748400 -385.06368 -385.06368 -1.5581178e-05 0.00019490914 -5.7892979e-05 -0.00018375969 -385.06368 0 748500 -385.06368 -385.06368 1.8353619e-07 2.1994461e-06 1.9049647e-06 -3.5538022e-06 -385.06368 0 748600 -385.06368 -385.06368 -8.0732863e-09 1.8576442e-08 -8.8797777e-10 -4.1908324e-08 -385.06368 0 748648 -385.06368 -385.06368 2.6967048e-08 3.5746852e-08 1.2402736e-08 3.2751556e-08 -385.06368 0 Loop time of 0.940833 on 1 procs for 893 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 = -385.063324011 -385.063679289 -385.063679289 Force two-norm initial, final = 0.285096 3.89399e-11 Force max component initial, final = 0.18197 2.7569e-11 Final line search alpha, max atom move = 1 2.7569e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81176 | 0.81176 | 0.81176 | 0.0 | 86.28 Neigh | 0.019256 | 0.019256 | 0.019256 | 0.0 | 2.05 Comm | 0.026811 | 0.026811 | 0.026811 | 0.0 | 2.85 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.09 Other | | 0.08197 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 748648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748648 -385.03747 -385.03747 92.941071 -231.21836 181.2611 328.78047 -385.03747 0 748700 -385.03816 -385.03816 -4.7418543 -9.8286074 -5.2927278 0.89577226 -385.03816 0 748800 -385.03818 -385.03818 -0.2692257 -0.33042595 0.19309001 -0.67034116 -385.03818 0 748900 -385.03818 -385.03818 -0.38665252 0.34341009 -0.49879506 -1.0045726 -385.03818 0 749000 -385.03818 -385.03818 0.037849767 0.077528832 0.057306839 -0.021286369 -385.03818 0 749100 -385.03818 -385.03818 -3.5174549e-05 0.016867367 0.0024842471 -0.019457138 -385.03818 0 749169 -385.03818 -385.03818 0.0072455875 0.036068334 0.0057882321 -0.020119803 -385.03818 0 Loop time of 1.05623 on 1 procs for 521 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 = -385.037467217 -385.038184103 -385.038184103 Force two-norm initial, final = 0.351488 3.24018e-05 Force max component initial, final = 0.253491 2.78201e-05 Final line search alpha, max atom move = 1 2.78201e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89102 | 0.89102 | 0.89102 | 0.0 | 84.36 Neigh | 0.023094 | 0.023094 | 0.023094 | 0.0 | 2.19 Comm | 0.062744 | 0.062744 | 0.062744 | 0.0 | 5.94 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.01 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.06 Other | | 0.07868 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 749169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749169 -385.00624 -385.00624 107.73177 -230.00533 177.3405 375.86015 -385.00624 0 749200 -385.00712 -385.00712 -8.893876 -12.127112 -7.5768192 -6.9776971 -385.00712 0 749300 -385.00716 -385.00716 -0.31921336 -0.3856233 -0.21196923 -0.36004756 -385.00716 0 749400 -385.00717 -385.00717 0.63437782 0.44991379 0.23012229 1.2230974 -385.00717 0 749500 -385.00717 -385.00717 -0.20228314 -0.26996608 -0.11235268 -0.22453065 -385.00717 0 749600 -385.00717 -385.00717 -0.011669924 -0.085153434 0.027495748 0.022647915 -385.00717 0 749659 -385.00717 -385.00717 0.0049538285 0.031283224 -0.011757321 -0.0046644177 -385.00717 0 Loop time of 1.00926 on 1 procs for 490 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.006238781 -385.007165654 -385.007165654 Force two-norm initial, final = 0.381377 2.66813e-05 Force max component initial, final = 0.289819 2.41317e-05 Final line search alpha, max atom move = 1 2.41317e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82464 | 0.82464 | 0.82464 | 0.0 | 81.71 Neigh | 0.063547 | 0.063547 | 0.063547 | 0.0 | 6.30 Comm | 0.018011 | 0.018011 | 0.018011 | 0.0 | 1.78 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.06 Other | | 0.1024 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 749659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749659 -384.97325 -384.97325 120.18138 -189.75924 163.75514 386.54825 -384.97325 0 749700 -384.97418 -384.97418 -17.994086 19.222899 -22.471883 -50.733273 -384.97418 0 749800 -384.97421 -384.97421 -0.44256064 0.66439823 -1.4466607 -0.5454194 -384.97421 0 749900 -384.97421 -384.97421 -0.2830179 -0.57785159 0.10748426 -0.37868636 -384.97421 0 750000 -384.97421 -384.97421 -0.12876983 -0.17292134 -0.086468781 -0.12691938 -384.97421 0 750100 -384.97421 -384.97421 0.099160672 0.055215708 0.15746588 0.08480043 -384.97421 0 750200 -384.97421 -384.97421 8.0445403e-05 5.371073e-05 5.9307505e-05 0.00012831797 -384.97421 0 750300 -384.97421 -384.97421 4.4511986e-06 2.4263883e-06 2.4055579e-06 8.5216496e-06 -384.97421 0 750400 -384.97421 -384.97421 1.9160086e-07 -1.3692548e-06 1.54237e-06 4.0168737e-07 -384.97421 0 750446 -384.97421 -384.97421 4.7258093e-08 3.7296525e-08 1.8927514e-08 8.5550241e-08 -384.97421 0 Loop time of 1.11719 on 1 procs for 787 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 = -384.973254872 -384.974210554 -384.974210554 Force two-norm initial, final = 0.371736 7.42493e-11 Force max component initial, final = 0.298091 6.59655e-11 Final line search alpha, max atom move = 1 6.59655e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97162 | 0.97162 | 0.97162 | 0.0 | 86.97 Neigh | 0.023474 | 0.023474 | 0.023474 | 0.0 | 2.10 Comm | 0.025747 | 0.025747 | 0.025747 | 0.0 | 2.30 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.07 Other | | 0.09532 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 750446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750446 -384.94151 -384.94151 137.49498 -117.89402 143.86449 386.51448 -384.94151 0 750500 -384.94239 -384.94239 -16.288514 -2.6603604 -23.827659 -22.377523 -384.94239 0 750600 -384.9424 -384.9424 -0.070552616 -0.52889086 2.0161158 -1.6988828 -384.9424 0 750700 -384.9424 -384.9424 -0.0075935285 0.1295911 -0.08445955 -0.067912134 -384.9424 0 750800 -384.9424 -384.9424 -0.76386947 -0.90771713 -0.73312725 -0.65076405 -384.9424 0 750900 -384.9424 -384.9424 -5.7169729e-05 -0.0017406726 0.00045928554 0.0011098779 -384.9424 0 751000 -384.9424 -384.9424 -1.5487744e-05 -5.6715783e-05 -7.2798816e-07 1.098054e-05 -384.9424 0 751100 -384.9424 -384.9424 6.1127507e-07 5.240193e-07 2.6177971e-08 1.2836279e-06 -384.9424 0 751172 -384.9424 -384.9424 6.115327e-10 -5.3337943e-09 2.7418909e-09 4.4265015e-09 -384.9424 0 Loop time of 1.48129 on 1 procs for 726 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 = -384.941507715 -384.942403883 -384.942403883 Force two-norm initial, final = 0.347143 2.29572e-11 Force max component initial, final = 0.298099 5.26022e-12 Final line search alpha, max atom move = 1 5.26022e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1739 | 1.1739 | 1.1739 | 0.0 | 79.25 Neigh | 0.047449 | 0.047449 | 0.047449 | 0.0 | 3.20 Comm | 0.066987 | 0.066987 | 0.066987 | 0.0 | 4.52 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.05 Other | | 0.1919 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 751172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751172 -384.91357 -384.91357 149.31853 -33.985205 119.8678 362.073 -384.91357 0 751200 -384.91422 -384.91422 5.525195 15.865788 5.7593416 -5.0495449 -384.91422 0 751300 -384.91427 -384.91427 -3.4437838 -3.8300088 -2.8296032 -3.6717395 -384.91427 0 751400 -384.91428 -384.91428 -0.22737123 0.041420649 -0.28748695 -0.43604738 -384.91428 0 751500 -384.91428 -384.91428 -0.14806603 -0.00444057 0.19318165 -0.63293917 -384.91428 0 751600 -384.91428 -384.91428 0.0069787512 0.020093142 -0.0016347261 0.0024778373 -384.91428 0 751700 -384.91428 -384.91428 -0.00081825038 -0.00081867398 -0.00098978694 -0.00064629022 -384.91428 0 751800 -384.91428 -384.91428 0.00011381201 0.00010587428 0.00017878922 5.6772525e-05 -384.91428 0 751842 -384.91428 -384.91428 5.3969606e-06 3.193668e-07 3.1971993e-05 -1.6100478e-05 -384.91428 0 Loop time of 1.04337 on 1 procs for 670 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.913567975 -384.914275496 -384.914275496 Force two-norm initial, final = 0.309391 2.77243e-08 Force max component initial, final = 0.279289 2.46649e-08 Final line search alpha, max atom move = 1 2.46649e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91611 | 0.91611 | 0.91611 | 0.0 | 87.80 Neigh | 0.033891 | 0.033891 | 0.033891 | 0.0 | 3.25 Comm | 0.023539 | 0.023539 | 0.023539 | 0.0 | 2.26 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.07 Other | | 0.06891 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751842 -384.8914 -384.8914 146.1425 29.283807 93.873749 315.26993 -384.8914 0 751900 -384.89185 -384.89185 4.1443283 16.453676 -12.84827 8.827579 -384.89185 0 752000 -384.89187 -384.89187 -2.5262956 -6.6595987 1.2486621 -2.1679504 -384.89187 0 752100 -384.89187 -384.89187 -0.094438942 0.11979969 -0.01696013 -0.38615639 -384.89187 0 752200 -384.89187 -384.89187 0.015337059 -0.13075441 0.032950318 0.14381527 -384.89187 0 752300 -384.89187 -384.89187 0.0026901347 0.0017342226 0.00085158388 0.0054845975 -384.89187 0 752400 -384.89187 -384.89187 0.00024430647 -0.00036247344 -0.00034212886 0.0014375217 -384.89187 0 752500 -384.89187 -384.89187 -3.3977066e-05 -9.0828631e-05 -5.7376004e-05 4.6273439e-05 -384.89187 0 752600 -384.89187 -384.89187 -4.9008998e-06 -2.6573254e-05 -8.8565559e-06 2.072711e-05 -384.89187 0 752660 -384.89187 -384.89187 -2.5965521e-09 -6.4442368e-09 -3.0035882e-09 1.6581686e-09 -384.89187 0 Loop time of 1.13397 on 1 procs for 818 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 = -384.891397417 -384.89186639 -384.89186639 Force two-norm initial, final = 0.265151 8.90162e-12 Force max component initial, final = 0.243222 4.97228e-12 Final line search alpha, max atom move = 1 4.97228e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91274 | 0.91274 | 0.91274 | 0.0 | 80.49 Neigh | 0.075299 | 0.075299 | 0.075299 | 0.0 | 6.64 Comm | 0.065574 | 0.065574 | 0.065574 | 0.0 | 5.78 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.07 Other | | 0.07937 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752660 -384.87652 -384.87652 113.85406 51.181873 60.468584 229.91173 -384.87652 0 752700 -384.87674 -384.87674 -0.78658704 0.54807481 1.7333901 -4.641226 -384.87674 0 752800 -384.87675 -384.87675 -0.20512067 -0.058049133 -0.64800778 0.090694903 -384.87675 0 752900 -384.87675 -384.87675 -0.23714062 -0.59061972 0.22523719 -0.34603934 -384.87675 0 753000 -384.87675 -384.87675 -0.06572577 -0.235164 -0.0044698578 0.042456548 -384.87675 0 753100 -384.87675 -384.87675 0.0017055573 0.069941281 -0.044160718 -0.020663891 -384.87675 0 753200 -384.87675 -384.87675 -0.00032790254 0.0093452705 -0.006574938 -0.0037540401 -384.87675 0 753300 -384.87675 -384.87675 0.00014585117 0.00029103082 0.00024497184 -9.8449141e-05 -384.87675 0 753400 -384.87675 -384.87675 -8.1636876e-08 1.4526384e-06 -1.8946644e-06 1.9711531e-07 -384.87675 0 753500 -384.87675 -384.87675 -1.785864e-08 -1.885139e-08 -1.2086692e-08 -2.2637838e-08 -384.87675 0 753540 -384.87675 -384.87675 -1.4361336e-08 1.7367386e-09 1.0018657e-08 -5.4839403e-08 -384.87675 0 Loop time of 1.04537 on 1 procs for 880 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 = -384.876519131 -384.876748351 -384.876748351 Force two-norm initial, final = 0.193443 4.86616e-11 Force max component initial, final = 0.177395 4.23128e-11 Final line search alpha, max atom move = 1 4.23128e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92699 | 0.92699 | 0.92699 | 0.0 | 88.68 Neigh | 0.013717 | 0.013717 | 0.013717 | 0.0 | 1.31 Comm | 0.025725 | 0.025725 | 0.025725 | 0.0 | 2.46 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.08 Other | | 0.07795 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753540 -384.86975 -384.86975 62.093757 35.859752 23.046298 127.37522 -384.86975 0 753600 -384.8698 -384.8698 -1.5829783 -4.4913559 -1.646891 1.3893121 -384.8698 0 753700 -384.8698 -384.8698 -0.023065687 -0.33535685 -0.023912626 0.29007241 -384.8698 0 753800 -384.8698 -384.8698 0.18325214 0.32579416 0.28827261 -0.064310338 -384.8698 0 753900 -384.8698 -384.8698 0.0019968162 0.020703295 -0.0035433365 -0.01116951 -384.8698 0 754000 -384.8698 -384.8698 -0.00053208637 -0.0029007772 -0.001500645 0.002805163 -384.8698 0 754100 -384.8698 -384.8698 -0.00010873838 -0.0014090925 -0.0001908003 0.0012736777 -384.8698 0 754200 -384.8698 -384.8698 -2.0375921e-05 -4.699687e-05 -7.3340963e-05 5.9210072e-05 -384.8698 0 754300 -384.8698 -384.8698 3.603755e-06 4.8546106e-06 -9.2722047e-07 6.883875e-06 -384.8698 0 754400 -384.8698 -384.8698 5.3711136e-09 -8.2232862e-09 -6.3793088e-10 2.4974558e-08 -384.8698 0 754422 -384.8698 -384.8698 9.4687275e-09 1.1558864e-10 1.6725899e-08 1.1564695e-08 -384.8698 0 Loop time of 1.59995 on 1 procs for 882 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 = -384.869745939 -384.869800673 -384.869800673 Force two-norm initial, final = 0.105505 1.67701e-11 Force max component initial, final = 0.0982917 1.29081e-11 Final line search alpha, max atom move = 1 1.29081e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4198 | 1.4198 | 1.4198 | 0.0 | 88.74 Neigh | 0.0097866 | 0.0097866 | 0.0097866 | 0.0 | 0.61 Comm | 0.039931 | 0.039931 | 0.039931 | 0.0 | 2.50 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.06 Other | | 0.1293 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754422 -384.87115 -384.87115 -1.5814807 2.3286556 -16.364333 9.2912354 -384.87115 0 754500 -384.87117 -384.87117 -1.1828721 -1.3249076 -0.55423805 -1.6694706 -384.87117 0 754600 -384.87117 -384.87117 0.039326189 -0.025990656 -0.038685656 0.18265488 -384.87117 0 754700 -384.87117 -384.87117 -0.055930536 -0.090878333 -0.067493496 -0.009419779 -384.87117 0 754800 -384.87117 -384.87117 -0.10618903 0.0021199463 -0.19263013 -0.1280569 -384.87117 0 754900 -384.87117 -384.87117 -0.00031359635 -0.00040747443 0.00021947521 -0.00075278984 -384.87117 0 755000 -384.87117 -384.87117 3.0470765e-05 3.161712e-05 1.8957943e-05 4.0837231e-05 -384.87117 0 755100 -384.87117 -384.87117 -4.9147249e-06 -4.6407766e-06 -3.6691331e-06 -6.4342649e-06 -384.87117 0 755200 -384.87117 -384.87117 -1.5316618e-08 -3.2049728e-08 -4.3378991e-09 -9.5622274e-09 -384.87117 0 755201 -384.87117 -384.87117 8.2730696e-08 6.6080117e-08 9.5621707e-08 8.6490263e-08 -384.87117 0 Loop time of 1.58493 on 1 procs for 779 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 = -384.871153461 -384.871173966 -384.871173966 Force two-norm initial, final = 0.0228976 1.2036e-10 Force max component initial, final = 0.0126287 7.37941e-11 Final line search alpha, max atom move = 1 7.37941e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4394 | 1.4394 | 1.4394 | 0.0 | 90.82 Neigh | 0.003087 | 0.003087 | 0.003087 | 0.0 | 0.19 Comm | 0.068208 | 0.068208 | 0.068208 | 0.0 | 4.30 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.05 Other | | 0.07322 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 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 : 755201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755201 -384.88029 -384.88029 -59.276487 -20.515072 -50.826575 -106.48781 -384.88029 0 755300 -384.88044 -384.88044 -8.496654 -6.8705168 -13.46219 -5.1572553 -384.88044 0 755400 -384.88044 -384.88044 -0.70740872 -0.94013659 -0.60681499 -0.57527459 -384.88044 0 755500 -384.88044 -384.88044 -0.37848459 -0.6503825 -0.1127983 -0.37227297 -384.88044 0 755600 -384.88044 -384.88044 0.39963623 -0.082982114 0.82227324 0.45961758 -384.88044 0 755700 -384.88044 -384.88044 0.054343698 0.044049603 0.12802263 -0.0090411427 -384.88044 0 755800 -384.88044 -384.88044 -0.0049227753 0.0032487487 0.048847108 -0.066864182 -384.88044 0 755900 -384.88044 -384.88044 -0.061002661 -0.050516752 -0.09446545 -0.038025781 -384.88044 0 756000 -384.88044 -384.88044 -0.001473807 -0.00060832716 -4.2765003e-05 -0.0037703288 -384.88044 0 756100 -384.88044 -384.88044 -2.3551105e-05 -2.4475176e-05 -2.38824e-05 -2.2295739e-05 -384.88044 0 756200 -384.88044 -384.88044 -3.1186951e-08 -2.7964032e-08 -9.6155374e-08 3.0558552e-08 -384.88044 0 756252 -384.88044 -384.88044 -3.886988e-08 -9.6666648e-09 -4.8881888e-08 -5.8061086e-08 -384.88044 0 Loop time of 1.17997 on 1 procs for 1051 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 = -384.880293997 -384.880436527 -384.880436527 Force two-norm initial, final = 0.102135 9.51888e-11 Force max component initial, final = 0.0821785 4.48059e-11 Final line search alpha, max atom move = 1 4.48059e-11 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0386 | 1.0386 | 1.0386 | 0.0 | 88.02 Neigh | 0.0084465 | 0.0084465 | 0.0084465 | 0.0 | 0.72 Comm | 0.031829 | 0.031829 | 0.031829 | 0.0 | 2.70 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 0.09 Other | | 0.0998 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 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 : 756252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756252 -384.89632 -384.89632 -102.93031 -12.715463 -79.712187 -216.36328 -384.89632 0 756300 -384.89669 -384.89669 9.8953775 3.561723 4.8622015 21.262208 -384.89669 0 756400 -384.8967 -384.8967 -0.065564893 0.43180158 -0.17638046 -0.45211579 -384.8967 0 756500 -384.8967 -384.8967 0.48410045 0.44933859 0.44008643 0.56287634 -384.8967 0 756600 -384.8967 -384.8967 0.091318003 -0.0078872991 0.037561639 0.24427967 -384.8967 0 756681 -384.8967 -384.8967 0.035061347 0.032551567 0.056544469 0.016088005 -384.8967 0 Loop time of 0.55257 on 1 procs for 429 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 = -384.896324294 -384.896703861 -384.896703861 Force two-norm initial, final = 0.190648 5.98868e-05 Force max component initial, final = 0.16696 4.36285e-05 Final line search alpha, max atom move = 1 4.36285e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48496 | 0.48496 | 0.48496 | 0.0 | 87.76 Neigh | 0.015091 | 0.015091 | 0.015091 | 0.0 | 2.73 Comm | 0.013115 | 0.013115 | 0.013115 | 0.0 | 2.37 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.07 Other | | 0.03892 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 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 : 756681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756681 -384.91815 -384.91815 -128.93681 28.795655 -105.58257 -310.0235 -384.91815 0 756700 -384.91875 -384.91875 33.849753 60.12685 30.390364 11.032046 -384.91875 0 756800 -384.91882 -384.91882 16.54804 10.549839 9.1056898 29.988591 -384.91882 0 756900 -384.91882 -384.91882 1.7610317 0.18515929 3.9391065 1.1588293 -384.91882 0 757000 -384.91882 -384.91882 0.017056467 0.017048781 -0.32718201 0.36130263 -384.91882 0 757100 -384.91882 -384.91882 -0.025224682 -0.018434163 -0.028653874 -0.02858601 -384.91882 0 757200 -384.91882 -384.91882 -0.00010030313 -6.9006368e-05 -0.0005556513 0.00032374828 -384.91882 0 757300 -384.91882 -384.91882 0.00012112111 8.3316904e-05 0.00013961013 0.00014043631 -384.91882 0 757400 -384.91882 -384.91882 6.8905485e-07 -1.9064729e-06 2.3680054e-06 1.6056321e-06 -384.91882 0 757500 -384.91882 -384.91882 -3.0136591e-09 3.7892771e-09 -3.3856145e-09 -9.4446397e-09 -384.91882 0 757504 -384.91882 -384.91882 5.3323378e-10 3.5016068e-09 1.748267e-09 -3.6501725e-09 -384.91882 0 Loop time of 1.28696 on 1 procs for 823 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 = -384.918154658 -384.918819984 -384.918819984 Force two-norm initial, final = 0.268101 4.55215e-12 Force max component initial, final = 0.239206 2.81652e-12 Final line search alpha, max atom move = 1 2.81652e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0696 | 1.0696 | 1.0696 | 0.0 | 83.11 Neigh | 0.024602 | 0.024602 | 0.024602 | 0.0 | 1.91 Comm | 0.02865 | 0.02865 | 0.02865 | 0.0 | 2.23 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.07 Other | | 0.163 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 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 : 757504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757504 -384.94446 -384.94446 -139.63967 89.598206 -129.89205 -378.62516 -384.94446 0 757600 -384.94541 -384.94541 -11.862393 -4.2423147 -12.904324 -18.44054 -384.94541 0 757700 -384.94542 -384.94542 0.39570659 -0.55130556 1.5496319 0.18879343 -384.94542 0 757800 -384.94542 -384.94542 0.57461681 0.85956135 0.63841758 0.22587152 -384.94542 0 757900 -384.94542 -384.94542 -0.64951135 -0.50630013 -0.60697372 -0.83526021 -384.94542 0 758000 -384.94542 -384.94542 0.06916195 -0.14585732 0.13765725 0.21568592 -384.94542 0 758100 -384.94542 -384.94542 -1.7797051e-05 -0.0019806755 0.0002871987 0.0016400857 -384.94542 0 758181 -384.94542 -384.94542 -8.9257467e-06 -0.00096806747 0.00031642637 0.00062486386 -384.94542 0 Loop time of 0.973282 on 1 procs for 677 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 = -384.944463366 -384.945415815 -384.945415815 Force two-norm initial, final = 0.331812 9.85102e-07 Force max component initial, final = 0.292096 7.46594e-07 Final line search alpha, max atom move = 1 7.46594e-07 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83032 | 0.83032 | 0.83032 | 0.0 | 85.31 Neigh | 0.034845 | 0.034845 | 0.034845 | 0.0 | 3.58 Comm | 0.036277 | 0.036277 | 0.036277 | 0.0 | 3.73 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.08 Other | | 0.07098 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758181 -384.97344 -384.97344 -136.72376 148.78642 -149.99137 -408.96632 -384.97344 0 758200 -384.97436 -384.97436 57.915539 33.23064 61.263877 79.252099 -384.97436 0 758300 -384.97454 -384.97454 -4.9964576 6.5916311 -6.1965964 -15.384407 -384.97454 0 758400 -384.97455 -384.97455 1.2760881 1.100768 1.2361772 1.491319 -384.97455 0 758500 -384.97455 -384.97455 0.42832559 0.57578567 0.27693965 0.43225146 -384.97455 0 758600 -384.97455 -384.97455 -0.085092748 0.18141444 -0.1632769 -0.27341578 -384.97455 0 758700 -384.97455 -384.97455 0.0012231979 0.0015252395 0.0010342756 0.0011100786 -384.97455 0 758784 -384.97455 -384.97455 1.7105183e-05 -0.00018774028 0.00016666106 7.2394776e-05 -384.97455 0 Loop time of 0.954017 on 1 procs for 603 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 = -384.973437393 -384.974550581 -384.974550581 Force two-norm initial, final = 0.37016 2.02389e-07 Force max component initial, final = 0.315449 1.44752e-07 Final line search alpha, max atom move = 1 1.44752e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82759 | 0.82759 | 0.82759 | 0.0 | 86.75 Neigh | 0.0418 | 0.0418 | 0.0418 | 0.0 | 4.38 Comm | 0.021723 | 0.021723 | 0.021723 | 0.0 | 2.28 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.07 Other | | 0.06212 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758784 -385.00222 -385.00222 -121.68291 190.60411 -166.1696 -389.48324 -385.00222 0 758800 -385.00304 -385.00304 -25.48522 -45.267153 -28.731092 -2.4574146 -385.00304 0 758900 -385.00321 -385.00321 6.638773 2.4664122 -9.5042998 26.954207 -385.00321 0 759000 -385.00322 -385.00322 -0.59550228 -3.0013731 1.9894051 -0.77453878 -385.00322 0 759100 -385.00322 -385.00322 0.043567093 0.16879518 0.044346792 -0.082440696 -385.00322 0 759200 -385.00322 -385.00322 0.058072824 -0.062451164 0.21630187 0.020367766 -385.00322 0 759300 -385.00322 -385.00322 0.00075704639 0.00057897386 0.00066229117 0.0010298742 -385.00322 0 759400 -385.00322 -385.00322 2.1278632e-05 -0.00014493488 -0.00022875541 0.00043752618 -385.00322 0 759500 -385.00322 -385.00322 -1.3506698e-07 -5.6559587e-07 4.6042976e-07 -3.0003484e-07 -385.00322 0 759590 -385.00322 -385.00322 1.6032386e-08 2.1504441e-08 -2.8089673e-09 2.9401683e-08 -385.00322 0 Loop time of 1.03136 on 1 procs for 806 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 = -385.002223843 -385.00322046 -385.00322046 Force two-norm initial, final = 0.371503 2.85903e-11 Force max component initial, final = 0.300369 2.26777e-11 Final line search alpha, max atom move = 1 2.26777e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85108 | 0.85108 | 0.85108 | 0.0 | 82.52 Neigh | 0.053928 | 0.053928 | 0.053928 | 0.0 | 5.23 Comm | 0.04107 | 0.04107 | 0.04107 | 0.0 | 3.98 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.09 Other | | 0.08417 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759590 -385.02664 -385.02664 -90.032069 213.79252 -171.30863 -312.5801 -385.02664 0 759600 -385.02714 -385.02714 -11.172239 133.893 -132.43237 -34.977344 -385.02714 0 759700 -385.02733 -385.02733 0.23510146 -2.7417128 3.3141436 0.13287361 -385.02733 0 759800 -385.02734 -385.02734 0.26480511 1.2198309 -0.2413459 -0.18406967 -385.02734 0 759900 -385.02734 -385.02734 -0.11316607 0.18400145 -0.95359076 0.43009109 -385.02734 0 760000 -385.02734 -385.02734 -0.20018256 -0.21631466 -0.22344876 -0.16078425 -385.02734 0 760100 -385.02734 -385.02734 -0.0025413571 0.018601433 0.0055682563 -0.031793761 -385.02734 0 760200 -385.02734 -385.02734 0.00052741939 -0.028989593 0.012107638 0.018464213 -385.02734 0 760300 -385.02734 -385.02734 0.021314282 -0.022737078 0.034810026 0.051869897 -385.02734 0 760336 -385.02734 -385.02734 -4.4040941e-05 0.00097748561 0.00065590359 -0.001765512 -385.02734 0 Loop time of 1.26913 on 1 procs for 746 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 = -385.026640266 -385.027337096 -385.027337096 Force two-norm initial, final = 0.330582 3.51131e-06 Force max component initial, final = 0.241025 1.36152e-06 Final line search alpha, max atom move = 1 1.36152e-06 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0566 | 1.0566 | 1.0566 | 0.0 | 83.25 Neigh | 0.040091 | 0.040091 | 0.040091 | 0.0 | 3.16 Comm | 0.029679 | 0.029679 | 0.029679 | 0.0 | 2.34 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.06 Other | | 0.1418 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 760336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760336 -385.04192 -385.04192 -34.305561 222.40139 -161.55503 -163.76305 -385.04192 0 760400 -385.04216 -385.04216 -4.211481 -1.1179916 -7.5986325 -3.9178187 -385.04216 0 760500 -385.04217 -385.04217 0.3946461 0.10256509 0.99610082 0.085272386 -385.04217 0 760600 -385.04217 -385.04217 -0.39444967 0.5632612 0.12536187 -1.8719721 -385.04217 0 760700 -385.04217 -385.04217 -0.015869018 0.090355913 -0.085814312 -0.052148655 -385.04217 0 760739 -385.04217 -385.04217 0.0022419542 0.0016988821 0.0045100369 0.00051694357 -385.04217 0 Loop time of 0.533576 on 1 procs for 403 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 = -385.041924093 -385.042169627 -385.042169627 Force two-norm initial, final = 0.250993 5.10359e-06 Force max component initial, final = 0.171467 3.4777e-06 Final line search alpha, max atom move = 1 3.4777e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4507 | 0.4507 | 0.4507 | 0.0 | 84.47 Neigh | 0.025343 | 0.025343 | 0.025343 | 0.0 | 4.75 Comm | 0.013803 | 0.013803 | 0.013803 | 0.0 | 2.59 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.09 Other | | 0.04318 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 760739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760739 -385.04346 -385.04346 34.379443 212.8881 -139.55349 29.803726 -385.04346 0 760800 -385.04352 -385.04352 -0.26145107 -0.098851205 -2.0230726 1.3375706 -385.04352 0 760900 -385.04352 -385.04352 -1.0241408 -1.0670363 -1.3736902 -0.63169592 -385.04352 0 761000 -385.04352 -385.04352 -0.69909483 -0.99152091 -0.77533992 -0.33042366 -385.04352 0 761100 -385.04352 -385.04352 -0.14447589 0.17091431 -0.54041564 -0.063926343 -385.04352 0 761200 -385.04352 -385.04352 -0.38613509 -0.57368092 -0.65296933 0.068244985 -385.04352 0 761300 -385.04352 -385.04352 -0.06955065 -0.12180826 -0.074049098 -0.012794593 -385.04352 0 761400 -385.04352 -385.04352 -0.13465878 -0.21035729 -0.25881746 0.065198418 -385.04352 0 761500 -385.04352 -385.04352 0.017413567 0.018614541 0.011268715 0.022357446 -385.04352 0 761600 -385.04352 -385.04352 -0.00024344877 -0.0003355903 1.8575604e-05 -0.00041333163 -385.04352 0 761700 -385.04352 -385.04352 -7.1736562e-06 -8.2617979e-06 -7.4688467e-06 -5.7903239e-06 -385.04352 0 761800 -385.04352 -385.04352 1.3845849e-06 1.735611e-06 1.4516855e-06 9.6645812e-07 -385.04352 0 761900 -385.04352 -385.04352 6.4175937e-09 1.065051e-08 4.9882311e-09 3.6140398e-09 -385.04352 0 761921 -385.04352 -385.04352 -1.1662104e-09 -1.1488197e-09 -1.0374954e-09 -1.3123161e-09 -385.04352 0 Loop time of 1.59416 on 1 procs for 1182 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 = -385.043462131 -385.043516796 -385.043516796 Force two-norm initial, final = 0.198202 2.88489e-12 Force max component initial, final = 0.164125 1.01176e-12 Final line search alpha, max atom move = 1 1.01176e-12 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4035 | 1.4035 | 1.4035 | 0.0 | 88.04 Neigh | 0.0021698 | 0.0021698 | 0.0021698 | 0.0 | 0.14 Comm | 0.035122 | 0.035122 | 0.035122 | 0.0 | 2.20 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.02 Modify | 0.0012479 | 0.0012479 | 0.0012479 | 0.0 | 0.08 Other | | 0.1519 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22458 ave 22458 max 22458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22458 Ave neighs/atom = 193.603 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 : 761921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761921 -385.02863 -385.02863 107.99398 181.7736 -107.73301 249.94134 -385.02863 0 762000 -385.02902 -385.02902 8.7834292 12.341479 18.056816 -4.0480071 -385.02902 0 762100 -385.02903 -385.02903 0.16983166 -1.4492606 2.7263045 -0.76754896 -385.02903 0 762200 -385.02903 -385.02903 0.15520096 -0.025404222 0.13412422 0.35688288 -385.02903 0 762300 -385.02903 -385.02903 0.00056118941 -0.024088581 0.017543953 0.008228196 -385.02903 0 762341 -385.02903 -385.02903 0.00046992097 0.00082324082 0.00087158452 -0.00028506243 -385.02903 0 Loop time of 0.452723 on 1 procs for 420 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 = -385.028626143 -385.029027579 -385.029027579 Force two-norm initial, final = 0.259899 1.48964e-06 Force max component initial, final = 0.192698 6.72166e-07 Final line search alpha, max atom move = 1 6.72166e-07 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38301 | 0.38301 | 0.38301 | 0.0 | 84.60 Neigh | 0.016151 | 0.016151 | 0.016151 | 0.0 | 3.57 Comm | 0.013484 | 0.013484 | 0.013484 | 0.0 | 2.98 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.10 Other | | 0.03955 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 762341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762341 -384.9977 -384.9977 173.10941 130.17115 -74.267448 463.42454 -384.9977 0 762400 -384.99896 -384.99896 11.876869 39.002612 11.23202 -14.604024 -384.99896 0 762500 -384.99899 -384.99899 -0.19237358 -0.022131506 -0.15570749 -0.39928175 -384.99899 0 762600 -384.99899 -384.99899 0.2865838 0.35771064 0.3822866 0.11975416 -384.99899 0 762700 -384.99899 -384.99899 0.16811594 -0.065004117 -0.13520669 0.70455862 -384.99899 0 762800 -384.99899 -384.99899 0.9096465 0.82595765 0.52974407 1.3732378 -384.99899 0 762900 -384.99899 -384.99899 -0.028432151 0.041551978 -0.27913096 0.15228253 -384.99899 0 763000 -384.99899 -384.99899 -0.039131222 -0.054366459 0.0023868606 -0.065414068 -384.99899 0 763100 -384.99899 -384.99899 -0.0091977253 -0.0035095847 0.015963475 -0.040047067 -384.99899 0 763200 -384.99899 -384.99899 -0.00028684337 -0.00019126887 -0.00047884356 -0.00019041768 -384.99899 0 763300 -384.99899 -384.99899 2.4307613e-06 -1.393522e-07 -5.9333863e-06 1.3365022e-05 -384.99899 0 763400 -384.99899 -384.99899 -1.1309694e-09 -9.6150685e-07 -2.3113139e-06 3.2694279e-06 -384.99899 0 763500 -384.99899 -384.99899 1.8783014e-09 2.4071977e-09 -1.7647322e-09 4.9924386e-09 -384.99899 0 763531 -384.99899 -384.99899 -2.5124552e-09 -3.2929119e-09 -2.4603275e-09 -1.7841261e-09 -384.99899 0 Loop time of 1.7137 on 1 procs for 1190 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.997703307 -384.998993592 -384.998993592 Force two-norm initial, final = 0.39386 4.07448e-12 Force max component initial, final = 0.35733 2.53952e-12 Final line search alpha, max atom move = 1 2.53952e-12 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5272 | 1.5272 | 1.5272 | 0.0 | 89.12 Neigh | 0.02445 | 0.02445 | 0.02445 | 0.0 | 1.43 Comm | 0.035869 | 0.035869 | 0.035869 | 0.0 | 2.09 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0012288 | 0.0012288 | 0.0012288 | 0.0 | 0.07 Other | | 0.1247 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763531 -384.95364 -384.95364 218.55782 65.646706 -43.893267 633.92002 -384.95364 0 763600 -384.95601 -384.95601 1.8376888 16.697862 1.9264559 -13.111252 -384.95601 0 763700 -384.95602 -384.95602 1.0319848 2.3076287 0.90739334 -0.11906767 -384.95602 0 763800 -384.95602 -384.95602 -0.42423097 -1.1027177 -0.25306428 0.083089096 -384.95602 0 763900 -384.95602 -384.95602 -0.27484044 -0.30869022 -0.20159987 -0.31423122 -384.95602 0 764000 -384.95602 -384.95602 0.27931437 0.20754608 0.28379565 0.34660137 -384.95602 0 764100 -384.95602 -384.95602 0.017971373 0.022050933 0.010456381 0.021406806 -384.95602 0 764159 -384.95602 -384.95602 -0.00090252702 -0.00056008277 -0.00088218491 -0.0012653134 -384.95602 0 Loop time of 0.710668 on 1 procs for 628 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 = -384.953643673 -384.956021909 -384.956021909 Force two-norm initial, final = 0.520076 1.28087e-06 Force max component initial, final = 0.488885 9.75635e-07 Final line search alpha, max atom move = 1 9.75635e-07 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59434 | 0.59434 | 0.59434 | 0.0 | 83.63 Neigh | 0.030564 | 0.030564 | 0.030564 | 0.0 | 4.30 Comm | 0.02865 | 0.02865 | 0.02865 | 0.0 | 4.03 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.09 Other | | 0.05635 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764159 -384.90075 -384.90075 238.27771 -3.8599507 -21.878717 740.57181 -384.90075 0 764200 -384.9039 -384.9039 -89.248355 -80.545429 -105.90208 -81.297558 -384.9039 0 764300 -384.90403 -384.90403 -9.1289991 -10.749076 -10.332382 -6.3055391 -384.90403 0 764400 -384.90403 -384.90403 0.69455419 0.52312373 -0.29612491 1.8566637 -384.90403 0 764500 -384.90403 -384.90403 -0.098643929 -1.8625694 0.84338118 0.72325646 -384.90403 0 764600 -384.90403 -384.90403 0.041601984 0.052180454 0.11968441 -0.047058912 -384.90403 0 764700 -384.90403 -384.90403 0.0029525939 0.0019000122 0.0064995641 0.00045820532 -384.90403 0 764800 -384.90403 -384.90403 2.1274945e-05 3.7361412e-05 -2.6150873e-06 2.9078511e-05 -384.90403 0 764900 -384.90403 -384.90403 3.661728e-06 4.528153e-06 6.1405328e-07 5.8429778e-06 -384.90403 0 764999 -384.90403 -384.90403 -7.5482992e-09 -5.0795508e-09 -7.0161752e-09 -1.0549172e-08 -384.90403 0 Loop time of 1.29024 on 1 procs for 840 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.90075233 -384.904029018 -384.904029018 Force two-norm initial, final = 0.605304 1.27821e-11 Force max component initial, final = 0.571264 8.13571e-12 Final line search alpha, max atom move = 1 8.13571e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.092 | 1.092 | 1.092 | 0.0 | 84.64 Neigh | 0.056459 | 0.056459 | 0.056459 | 0.0 | 4.38 Comm | 0.028254 | 0.028254 | 0.028254 | 0.0 | 2.19 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.07 Other | | 0.1124 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 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 : 764999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764999 -384.84332 -384.84332 240.63344 -65.74034 -6.3658252 794.00648 -384.84332 0 765000 -384.84351 -384.84351 -297.47115 -382.16532 -346.24901 -163.99914 -384.84351 0 765100 -384.84704 -384.84704 20.39911 6.9279451 18.793806 35.47558 -384.84704 0 765200 -384.84707 -384.84707 -0.33497199 -0.4980342 -1.4274392 0.92055743 -384.84707 0 765300 -384.84707 -384.84707 0.094456972 0.22823827 -0.013387358 0.068520009 -384.84707 0 765400 -384.84707 -384.84707 0.21398138 0.23313767 0.14746914 0.26133732 -384.84707 0 765500 -384.84707 -384.84707 0.090225578 0.08726302 0.036742693 0.14667102 -384.84707 0 765600 -384.84707 -384.84707 0.031956961 0.023942617 0.037989667 0.033938598 -384.84707 0 765700 -384.84707 -384.84707 0.056521862 0.054559186 0.0079033689 0.10710303 -384.84707 0 765800 -384.84707 -384.84707 0.016983572 0.00050494805 0.023696318 0.02674945 -384.84707 0 765900 -384.84707 -384.84707 0.0053041853 -0.0033135873 0.0088622423 0.010363901 -384.84707 0 766000 -384.84707 -384.84707 0.00044511829 -2.5106287e-05 0.0008648479 0.00049561327 -384.84707 0 766100 -384.84707 -384.84707 3.8267254e-06 3.357879e-05 -1.9428931e-05 -2.6696824e-06 -384.84707 0 766167 -384.84707 -384.84707 -4.7028645e-08 -4.262151e-08 -1.1282438e-07 1.4359956e-08 -384.84707 0 Loop time of 1.98212 on 1 procs for 1168 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 = -384.843322636 -384.847072829 -384.847072829 Force two-norm initial, final = 0.651975 9.51493e-11 Force max component initial, final = 0.612634 8.7074e-11 Final line search alpha, max atom move = 1 8.7074e-11 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6573 | 1.6573 | 1.6573 | 0.0 | 83.61 Neigh | 0.11554 | 0.11554 | 0.11554 | 0.0 | 5.83 Comm | 0.052058 | 0.052058 | 0.052058 | 0.0 | 2.63 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.001215 | 0.001215 | 0.001215 | 0.0 | 0.06 Other | | 0.1557 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 97 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766167 -384.78499 -384.78499 230.29798 -115.99868 -0.6242717 807.51688 -384.78499 0 766200 -384.78859 -384.78859 -7.499421 0.042674732 -7.4722264 -15.068711 -384.78859 0 766300 -384.78875 -384.78875 -0.87623987 -1.0371966 -1.4348075 -0.15671548 -384.78875 0 766400 -384.78875 -384.78875 -0.02976468 -0.10558154 0.62431373 -0.60802623 -384.78875 0 766500 -384.78876 -384.78876 0.51987303 0.13168819 0.22380589 1.204125 -384.78876 0 766549 -384.78876 -384.78876 -0.034999538 -0.10814602 -0.03598812 0.039135522 -384.78876 0 Loop time of 0.865844 on 1 procs for 382 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.784994969 -384.788755097 -384.788755097 Force two-norm initial, final = 0.667295 0.000116177 Force max component initial, final = 0.623221 8.35047e-05 Final line search alpha, max atom move = 1 8.35047e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70464 | 0.70464 | 0.70464 | 0.0 | 81.38 Neigh | 0.082115 | 0.082115 | 0.082115 | 0.0 | 9.48 Comm | 0.014479 | 0.014479 | 0.014479 | 0.0 | 1.67 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.05 Other | | 0.06407 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 65 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766549 -384.72854 -384.72854 215.26236 -146.40729 -1.1858352 793.38021 -384.72854 0 766600 -384.73203 -384.73203 5.2422391 16.164827 -1.4940177 1.0559082 -384.73203 0 766700 -384.7321 -384.7321 1.1241176 1.1301871 0.94917642 1.2929892 -384.7321 0 766800 -384.7321 -384.7321 0.17761878 0.59630783 0.1856362 -0.24908769 -384.7321 0 766900 -384.7321 -384.7321 0.18284374 0.15958924 0.23286784 0.15607415 -384.7321 0 767000 -384.7321 -384.7321 0.008361647 0.0013418604 -0.020477978 0.044221059 -384.7321 0 767100 -384.7321 -384.7321 0.0038778529 0.0049910233 0.0060107495 0.0006317858 -384.7321 0 767200 -384.7321 -384.7321 0.00019794425 0.0001128249 0.00015156318 0.00032944468 -384.7321 0 767300 -384.7321 -384.7321 1.326023e-08 4.6858543e-07 -4.6655269e-07 3.7747946e-08 -384.7321 0 767397 -384.7321 -384.7321 2.0445663e-08 6.1299662e-09 4.9496553e-08 5.7104704e-09 -384.7321 0 Loop time of 1.16108 on 1 procs for 848 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.728542169 -384.73210371 -384.73210371 Force two-norm initial, final = 0.65846 3.89466e-11 Force max component initial, final = 0.612461 3.82177e-11 Final line search alpha, max atom move = 1 3.82177e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96653 | 0.96653 | 0.96653 | 0.0 | 83.24 Neigh | 0.060959 | 0.060959 | 0.060959 | 0.0 | 5.25 Comm | 0.030124 | 0.030124 | 0.030124 | 0.0 | 2.59 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.08 Other | | 0.1024 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767397 -384.71561 -384.71561 76.532062 31.591707 -57.074391 255.07887 -384.71561 0 767400 -384.71566 -384.71566 143.39153 53.99443 123.99296 252.18719 -384.71566 0 767500 -384.71591 -384.71591 -0.32256816 0.70103226 -1.0313755 -0.63736127 -384.71591 0 767600 -384.71591 -384.71591 0.086727749 -0.35638613 0.16214178 0.4544276 -384.71591 0 767700 -384.71591 -384.71591 0.072096775 0.014454676 0.08237598 0.11945967 -384.71591 0 767800 -384.71591 -384.71591 -0.00077134211 -0.0136644 0.0049228724 0.0064275013 -384.71591 0 767866 -384.71591 -384.71591 0.0033920455 0.0033329791 -0.025048884 0.031892042 -384.71591 0 Loop time of 0.756156 on 1 procs for 469 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.715607821 -384.715910521 -384.715910521 Force two-norm initial, final = 0.21085 3.47238e-05 Force max component initial, final = 0.19696 2.46241e-05 Final line search alpha, max atom move = 1 2.46241e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66646 | 0.66646 | 0.66646 | 0.0 | 88.14 Neigh | 0.014252 | 0.014252 | 0.014252 | 0.0 | 1.88 Comm | 0.015773 | 0.015773 | 0.015773 | 0.0 | 2.09 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.01 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.07 Other | | 0.05907 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 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 : 767866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767866 -384.65976 -384.65976 222.28771 -125.41443 6.787895 785.48967 -384.65976 0 767900 -384.66291 -384.66291 -21.346015 1.7037382 16.861932 -82.603716 -384.66291 0 768000 -384.66302 -384.66302 -15.565023 -24.313555 -24.543401 2.1618883 -384.66302 0 768100 -384.66304 -384.66304 -5.6893757 -8.2127593 -8.2790824 -0.57628525 -384.66304 0 768200 -384.66304 -384.66304 -3.1080588 -3.9590743 -3.9855659 -1.3795363 -384.66304 0 768300 -384.66304 -384.66304 -1.8622548 -2.6239016 -1.902434 -1.0604289 -384.66304 0 768400 -384.66304 -384.66304 -0.061123392 -0.057303824 -0.018458246 -0.1076081 -384.66304 0 768500 -384.66304 -384.66304 0.013942992 0.0608684 -0.017763713 -0.0012757121 -384.66304 0 768600 -384.66304 -384.66304 -0.0046381088 -0.038435777 0.042392157 -0.017870707 -384.66304 0 768700 -384.66304 -384.66304 -2.1927328e-05 -0.00010304041 5.6255739e-06 3.1632848e-05 -384.66304 0 768800 -384.66304 -384.66304 4.8897616e-06 1.2508463e-05 -4.9748497e-06 7.1356715e-06 -384.66304 0 768900 -384.66304 -384.66304 3.5983775e-08 7.7534843e-08 -4.04627e-08 7.0879182e-08 -384.66304 0 768935 -384.66304 -384.66304 -1.2660793e-09 -3.7431078e-11 -8.5333133e-10 -2.9074755e-09 -384.66304 0 Loop time of 1.57357 on 1 procs for 1069 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 = -384.659760542 -384.663041295 -384.663041295 Force two-norm initial, final = 0.646862 3.38348e-12 Force max component initial, final = 0.606574 2.24486e-12 Final line search alpha, max atom move = 1 2.24486e-12 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2116 | 1.2116 | 1.2116 | 0.0 | 76.99 Neigh | 0.17378 | 0.17378 | 0.17378 | 0.0 | 11.04 Comm | 0.071789 | 0.071789 | 0.071789 | 0.0 | 4.56 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.02 Modify | 0.0012445 | 0.0012445 | 0.0012445 | 0.0 | 0.08 Other | | 0.1149 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 230 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768935 -384.61417 -384.61417 211.80341 -96.706908 13.981327 718.13581 -384.61417 0 769000 -384.61676 -384.61676 -9.6719618 -8.6803709 -7.6844693 -12.651045 -384.61676 0 769100 -384.61679 -384.61679 1.8335829 -1.5946417 3.2784953 3.8168951 -384.61679 0 769200 -384.61679 -384.61679 -2.0634662 -1.4703541 -5.0569361 0.3368917 -384.61679 0 769300 -384.61679 -384.61679 -0.023150363 0.33341984 0.004855452 -0.40772638 -384.61679 0 769400 -384.61679 -384.61679 0.016498101 0.096373607 -0.028635633 -0.018243671 -384.61679 0 769500 -384.61679 -384.61679 0.016689878 0.034682162 0.017294428 -0.0019069548 -384.61679 0 769600 -384.61679 -384.61679 0.0015486739 0.0049673253 0.0027766678 -0.0030979713 -384.61679 0 769700 -384.61679 -384.61679 2.8963947e-07 -3.6985503e-05 1.2795893e-06 3.6574833e-05 -384.61679 0 769713 -384.61679 -384.61679 -1.1231076e-07 1.8404203e-07 -3.6173983e-07 -1.5923449e-07 -384.61679 0 Loop time of 0.984388 on 1 procs for 778 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 = -384.614169088 -384.616786883 -384.616786883 Force two-norm initial, final = 0.588081 6.57427e-09 Force max component initial, final = 0.554713 1.52132e-09 Final line search alpha, max atom move = 1 1.52132e-09 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83022 | 0.83022 | 0.83022 | 0.0 | 84.34 Neigh | 0.040859 | 0.040859 | 0.040859 | 0.0 | 4.15 Comm | 0.027734 | 0.027734 | 0.027734 | 0.0 | 2.82 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.09 Other | | 0.08453 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769713 -384.57603 -384.57603 192.02951 -64.201112 17.181386 623.10824 -384.57603 0 769800 -384.57799 -384.57799 -39.301021 -60.103059 -19.256871 -38.543132 -384.57799 0 769900 -384.57801 -384.57801 1.7689191 -0.0040583895 -0.12990821 5.440724 -384.57801 0 770000 -384.57801 -384.57801 0.89512155 0.054510171 -0.019480558 2.650335 -384.57801 0 770100 -384.57801 -384.57801 0.30195474 -0.067278301 0.39143779 0.58170473 -384.57801 0 770200 -384.57801 -384.57801 -0.062878018 -0.019074511 -0.030419329 -0.13914021 -384.57801 0 770300 -384.57801 -384.57801 0.011516686 0.053852931 -0.012350015 -0.0069528585 -384.57801 0 770400 -384.57801 -384.57801 -0.0013520646 0.015205502 -0.019142956 -0.00011873966 -384.57801 0 770500 -384.57801 -384.57801 -0.00030011302 -0.00024321948 0.0021646217 -0.0028217413 -384.57801 0 770600 -384.57801 -384.57801 -7.0541755e-05 -0.0042968007 0.00091535955 0.0031698159 -384.57801 0 770700 -384.57801 -384.57801 -4.4547925e-06 2.7207037e-05 3.3640956e-05 -7.421237e-05 -384.57801 0 770734 -384.57801 -384.57801 -4.9743369e-05 -5.6607115e-05 -3.0951868e-05 -6.1671124e-05 -384.57801 0 Loop time of 1.2394 on 1 procs for 1021 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 = -384.57603012 -384.578012731 -384.578012731 Force two-norm initial, final = 0.507866 8.75605e-08 Force max component initial, final = 0.481432 4.76449e-08 Final line search alpha, max atom move = 1 4.76449e-08 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.048 | 1.048 | 1.048 | 0.0 | 84.56 Neigh | 0.047762 | 0.047762 | 0.047762 | 0.0 | 3.85 Comm | 0.037278 | 0.037278 | 0.037278 | 0.0 | 3.01 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.0012226 | 0.0012226 | 0.0012226 | 0.0 | 0.10 Other | | 0.1049 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 100 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770734 -384.54545 -384.54545 165.23526 -41.706082 19.249762 518.16209 -384.54545 0 770800 -384.54673 -384.54673 -30.845774 -20.247833 -36.942786 -35.346703 -384.54673 0 770900 -384.54675 -384.54675 6.9602811 9.5887416 9.683476 1.6086257 -384.54675 0 771000 -384.54676 -384.54676 2.5501972 3.3128808 3.3933567 0.94435409 -384.54676 0 771100 -384.54676 -384.54676 -0.4891528 -0.55589497 -0.17714156 -0.73442188 -384.54676 0 771200 -384.54676 -384.54676 0.2534616 0.035972189 -0.0032426888 0.7276553 -384.54676 0 771300 -384.54676 -384.54676 -0.010602701 -0.0062910914 -0.0097352214 -0.015781789 -384.54676 0 771400 -384.54676 -384.54676 -0.0012023684 -0.0011509442 -0.0019716386 -0.00048452244 -384.54676 0 771401 -384.54676 -384.54676 5.1249959e-06 0.00020008005 -4.2878011e-05 -0.00014182705 -384.54676 0 Loop time of 0.913 on 1 procs for 667 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 = -384.545451454 -384.546756008 -384.546756008 Force two-norm initial, final = 0.421077 2.97943e-07 Force max component initial, final = 0.400445 1.54667e-07 Final line search alpha, max atom move = 1 1.54667e-07 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71171 | 0.71171 | 0.71171 | 0.0 | 77.95 Neigh | 0.073523 | 0.073523 | 0.073523 | 0.0 | 8.05 Comm | 0.026054 | 0.026054 | 0.026054 | 0.0 | 2.85 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.08 Other | | 0.1008 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771401 -384.52217 -384.52217 122.2517 -37.296729 14.561945 389.48987 -384.52217 0 771500 -384.5229 -384.5229 5.7037703 -1.2815363 -1.5249048 19.917752 -384.5229 0 771600 -384.52292 -384.52292 2.2677972 -0.29592787 -0.23936305 7.3386826 -384.52292 0 771700 -384.52292 -384.52292 0.41973702 -0.11092247 0.038134318 1.3319992 -384.52292 0 771800 -384.52292 -384.52292 0.078452313 0.15329906 0.14965557 -0.067597691 -384.52292 0 771900 -384.52292 -384.52292 0.0054771019 -0.094454807 -0.0071876531 0.11807377 -384.52292 0 772000 -384.52292 -384.52292 9.9376438e-05 -0.00014211692 0.00033575955 0.00010448668 -384.52292 0 772100 -384.52292 -384.52292 -0.00025745998 -8.4841743e-05 -0.00041466792 -0.00027287029 -384.52292 0 772200 -384.52292 -384.52292 4.8377216e-09 -2.2210362e-09 2.0942539e-08 -4.2083385e-09 -384.52292 0 772239 -384.52292 -384.52292 -3.7380913e-08 -2.3987481e-08 -2.6873509e-08 -6.1281747e-08 -384.52292 0 Loop time of 1.0772 on 1 procs for 838 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 = -384.522174088 -384.522917535 -384.522917535 Force two-norm initial, final = 0.316401 5.57801e-11 Force max component initial, final = 0.301062 4.73664e-11 Final line search alpha, max atom move = 1 4.73664e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83973 | 0.83973 | 0.83973 | 0.0 | 77.96 Neigh | 0.11123 | 0.11123 | 0.11123 | 0.0 | 10.33 Comm | 0.034653 | 0.034653 | 0.034653 | 0.0 | 3.22 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.02 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.10 Other | | 0.0903 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 194 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772239 -384.50654 -384.50654 78.162174 -33.893687 7.5693384 260.81087 -384.50654 0 772300 -384.50685 -384.50685 8.7068655 15.36503 18.274962 -7.5193962 -384.50685 0 772400 -384.50686 -384.50686 5.7411777 8.4150869 8.5822135 0.22623263 -384.50686 0 772500 -384.50686 -384.50686 1.5563348 2.1190107 2.0564793 0.49351446 -384.50686 0 772600 -384.50686 -384.50686 0.062114394 0.22813091 0.12067657 -0.1624643 -384.50686 0 772700 -384.50686 -384.50686 0.22652563 -0.039708941 0.36245039 0.35683543 -384.50686 0 772800 -384.50686 -384.50686 0.19149797 0.28942768 0.29348518 -0.0084189482 -384.50686 0 772900 -384.50686 -384.50686 0.14767435 0.42320596 -0.067851038 0.087668117 -384.50686 0 773000 -384.50686 -384.50686 -0.087933684 -0.064920189 -0.086091137 -0.11278973 -384.50686 0 773100 -384.50686 -384.50686 -0.00095399298 -0.00099495284 -0.00088594069 -0.0009810854 -384.50686 0 773200 -384.50686 -384.50686 -3.7688396e-06 -4.1553967e-06 -3.7952525e-06 -3.3558696e-06 -384.50686 0 773300 -384.50686 -384.50686 -4.7785133e-09 -2.9574433e-08 2.1248137e-08 -6.0092445e-09 -384.50686 0 773389 -384.50686 -384.50686 -2.5310372e-09 6.3667614e-09 3.4529905e-11 -1.3994403e-08 -384.50686 0 Loop time of 1.44162 on 1 procs for 1150 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 = -384.506539999 -384.506861035 -384.506861035 Force two-norm initial, final = 0.212057 1.20461e-11 Force max component initial, final = 0.201629 1.08185e-11 Final line search alpha, max atom move = 1 1.08185e-11 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2245 | 1.2245 | 1.2245 | 0.0 | 84.94 Neigh | 0.035994 | 0.035994 | 0.035994 | 0.0 | 2.50 Comm | 0.038036 | 0.038036 | 0.038036 | 0.0 | 2.64 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.02 Modify | 0.001188 | 0.001188 | 0.001188 | 0.0 | 0.08 Other | | 0.1416 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773389 -384.49923 -384.49923 40.625823 -12.345501 0.5350213 133.68795 -384.49923 0 773400 -384.4993 -384.4993 -5.8893896 -14.067739 -2.4231169 -1.1773133 -384.4993 0 773500 -384.49931 -384.49931 -0.18752113 2.7013905 -2.0330336 -1.2309203 -384.49931 0 773600 -384.49931 -384.49931 -0.22598254 -0.27598632 0.059552759 -0.46151408 -384.49931 0 773700 -384.49931 -384.49931 -0.086718363 -0.096259642 -0.11670975 -0.047185694 -384.49931 0 773800 -384.49931 -384.49931 0.00037970033 0.00054637477 0.00010088997 0.00049183626 -384.49931 0 773900 -384.49931 -384.49931 6.2835853e-07 3.6247095e-07 1.6219347e-07 1.3604112e-06 -384.49931 0 773952 -384.49931 -384.49931 -2.4278316e-07 -2.6090455e-07 -2.7894515e-07 -1.8849979e-07 -384.49931 0 Loop time of 1.12461 on 1 procs for 563 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.499230917 -384.499312941 -384.499312941 Force two-norm initial, final = 0.107606 3.30016e-10 Force max component initial, final = 0.103363 2.15684e-10 Final line search alpha, max atom move = 1 2.15684e-10 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99013 | 0.99013 | 0.99013 | 0.0 | 88.04 Neigh | 0.0068231 | 0.0068231 | 0.0068231 | 0.0 | 0.61 Comm | 0.018774 | 0.018774 | 0.018774 | 0.0 | 1.67 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.06 Other | | 0.1081 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 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 : 773952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773952 -384.50075 -384.50075 10.793406 26.067171 -7.301398 13.614444 -384.50075 0 774000 -384.50075 -384.50075 0.31280447 0.63993389 -0.1597661 0.45824564 -384.50075 0 774100 -384.50076 -384.50076 0.36054333 0.46229697 0.17135438 0.44797865 -384.50076 0 774200 -384.50076 -384.50076 0.24940692 0.32273495 0.085050266 0.34043554 -384.50076 0 774300 -384.50076 -384.50076 0.10395544 0.1156675 0.15083993 0.045358883 -384.50076 0 774400 -384.50076 -384.50076 0.079239113 0.2973276 0.011383971 -0.070994233 -384.50076 0 774500 -384.50076 -384.50076 -0.013899294 -0.041483629 0.035184293 -0.035398548 -384.50076 0 774600 -384.50076 -384.50076 -0.0016634394 -0.025329378 0.0096562713 0.010682789 -384.50076 0 774700 -384.50076 -384.50076 -0.00025041814 0.00075273947 -0.00067479388 -0.00082920002 -384.50076 0 774800 -384.50076 -384.50076 -3.7882032e-07 -1.2791171e-06 -3.2511685e-07 4.6777297e-07 -384.50076 0 774833 -384.50076 -384.50076 -1.2948616e-07 -2.8328944e-07 -7.2583723e-08 -3.2585311e-08 -384.50076 0 Loop time of 1.19937 on 1 procs for 881 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.500748486 -384.500755466 -384.500755466 Force two-norm initial, final = 0.0250286 2.31297e-10 Force max component initial, final = 0.0201554 2.1904e-10 Final line search alpha, max atom move = 1 2.1904e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0584 | 1.0584 | 1.0584 | 0.0 | 88.24 Neigh | 0.0013659 | 0.0013659 | 0.0013659 | 0.0 | 0.11 Comm | 0.041517 | 0.041517 | 0.041517 | 0.0 | 3.46 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.07 Other | | 0.09707 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 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 : 774833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774833 -384.51085 -384.51085 -27.878679 53.372795 -14.641805 -122.36703 -384.51085 0 774900 -384.51095 -384.51095 6.8817321 5.3600509 5.4721911 9.8129544 -384.51095 0 775000 -384.51095 -384.51095 1.5158945 2.124292 1.4947722 0.92861942 -384.51095 0 775100 -384.51095 -384.51095 -0.4392376 0.6350149 -0.85291617 -1.0998115 -384.51095 0 775200 -384.51095 -384.51095 -0.13763715 -0.23068138 0.08614062 -0.26837068 -384.51095 0 775268 -384.51095 -384.51095 -0.014120182 0.01631157 -0.082286313 0.023614198 -384.51095 0 Loop time of 0.480871 on 1 procs for 435 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.510853414 -384.510954312 -384.510954312 Force two-norm initial, final = 0.109659 7.69227e-05 Force max component initial, final = 0.0946165 6.36243e-05 Final line search alpha, max atom move = 1 6.36243e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40742 | 0.40742 | 0.40742 | 0.0 | 84.72 Neigh | 0.016645 | 0.016645 | 0.016645 | 0.0 | 3.46 Comm | 0.014126 | 0.014126 | 0.014126 | 0.0 | 2.94 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.09 Other | | 0.04216 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 775268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775268 -384.52878 -384.52878 -76.999166 52.314575 -20.212839 -263.09923 -384.52878 0 775300 -384.52914 -384.52914 -33.926934 -34.635151 -46.710936 -20.434714 -384.52914 0 775400 -384.52916 -384.52916 -6.1285315 -9.3514865 -9.6371449 0.60303684 -384.52916 0 775500 -384.52916 -384.52916 -3.4491866 -4.5596718 -4.668734 -1.119154 -384.52916 0 775600 -384.52916 -384.52916 -0.53673863 -1.3494365 -1.4222588 1.1614794 -384.52916 0 775700 -384.52916 -384.52916 -0.4033574 -0.47707728 -0.93659951 0.20360459 -384.52916 0 775800 -384.52916 -384.52916 -0.10712381 -0.34611723 -0.081088019 0.10583382 -384.52916 0 775900 -384.52916 -384.52916 -0.16470694 -0.18980164 -0.31023131 0.0059121244 -384.52916 0 776000 -384.52916 -384.52916 -0.0012678825 -0.0034837034 -0.01118234 0.010862396 -384.52916 0 776100 -384.52916 -384.52916 -0.0020804325 -0.0049839082 0.00076713402 -0.0020245232 -384.52916 0 776200 -384.52916 -384.52916 -0.0023146056 -0.002765608 -0.0028530909 -0.001325118 -384.52916 0 776300 -384.52916 -384.52916 -2.5498374e-05 -3.0221941e-05 -9.501343e-06 -3.6771838e-05 -384.52916 0 776400 -384.52916 -384.52916 1.3056638e-07 1.2280845e-07 1.3579332e-07 1.3309736e-07 -384.52916 0 776464 -384.52916 -384.52916 1.9148447e-09 9.3213777e-11 1.8847215e-09 3.7665988e-09 -384.52916 0 Loop time of 1.27719 on 1 procs for 1196 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 = -384.528775992 -384.529164151 -384.529164151 Force two-norm initial, final = 0.218001 6.46619e-12 Force max component initial, final = 0.203424 2.91238e-12 Final line search alpha, max atom move = 1 2.91238e-12 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0936 | 1.0936 | 1.0936 | 0.0 | 85.62 Neigh | 0.034596 | 0.034596 | 0.034596 | 0.0 | 2.71 Comm | 0.036639 | 0.036639 | 0.036639 | 0.0 | 2.87 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.02 Modify | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.10 Other | | 0.1109 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776464 -384.55397 -384.55397 -133.2151 36.915759 -25.002819 -411.55823 -384.55397 0 776500 -384.55478 -384.55478 10.298873 -15.957044 20.925409 25.928254 -384.55478 0 776600 -384.55486 -384.55486 -2.2744726 -3.9008635 -4.8932105 1.9706563 -384.55486 0 776700 -384.55486 -384.55486 -2.5594491 -3.3113919 -3.5183417 -0.84861351 -384.55486 0 776800 -384.55486 -384.55486 -1.9455655 -2.5549543 -2.6374439 -0.64429847 -384.55486 0 776900 -384.55486 -384.55486 -0.094692142 -0.14037729 0.073450495 -0.21714963 -384.55486 0 777000 -384.55486 -384.55486 -0.1140785 -0.2745481 0.12740148 -0.1950889 -384.55486 0 777100 -384.55486 -384.55486 0.033812294 0.15897336 0.054166179 -0.11170266 -384.55486 0 777200 -384.55486 -384.55486 0.014634293 0.0027236982 0.011968489 0.029210692 -384.55486 0 777300 -384.55486 -384.55486 -0.017070127 -0.022533138 -0.022339755 -0.0063374863 -384.55486 0 777400 -384.55486 -384.55486 6.0828205e-05 0.00011124997 1.7480529e-05 5.3754117e-05 -384.55486 0 777500 -384.55486 -384.55486 -6.9695953e-07 -1.3865411e-06 -1.1238722e-07 -5.9195031e-07 -384.55486 0 777600 -384.55486 -384.55486 -1.2193837e-09 -1.2262423e-08 6.7707131e-09 1.8335584e-09 -384.55486 0 777630 -384.55486 -384.55486 6.3896076e-09 2.6304255e-09 4.0154549e-09 1.2522942e-08 -384.55486 0 Loop time of 1.25389 on 1 procs for 1166 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 = -384.553973102 -384.554859605 -384.554859605 Force two-norm initial, final = 0.334031 1.37126e-11 Force max component initial, final = 0.318177 9.682e-12 Final line search alpha, max atom move = 1 9.682e-12 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0639 | 1.0639 | 1.0639 | 0.0 | 84.85 Neigh | 0.042943 | 0.042943 | 0.042943 | 0.0 | 3.42 Comm | 0.036696 | 0.036696 | 0.036696 | 0.0 | 2.93 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.02 Modify | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.09 Other | | 0.109 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777630 -384.5867 -384.5867 -183.6864 30.953564 -29.002925 -553.00983 -384.5867 0 777700 -384.58819 -384.58819 -5.4658263 -27.308 -11.222822 22.133343 -384.58819 0 777800 -384.58823 -384.58823 7.352067 -1.9164122 0.056287363 23.916326 -384.58823 0 777900 -384.58823 -384.58823 1.5723198 -0.52075422 -0.23839301 5.4761065 -384.58823 0 778000 -384.58824 -384.58824 0.031897398 -1.6039135 0.96912598 0.73047969 -384.58824 0 778100 -384.58824 -384.58824 0.32868479 1.2416037 -0.10722631 -0.14832301 -384.58824 0 778200 -384.58824 -384.58824 0.12564886 0.27409384 -0.18215823 0.28501097 -384.58824 0 778300 -384.58824 -384.58824 -0.030594885 -0.072027498 -0.011865945 -0.0078912128 -384.58824 0 778400 -384.58824 -384.58824 -0.0020439631 0.0044465357 -0.0048747978 -0.0057036271 -384.58824 0 778500 -384.58824 -384.58824 8.2384875e-07 5.5735479e-06 6.3199445e-06 -9.4219461e-06 -384.58824 0 778600 -384.58824 -384.58824 2.3028455e-06 1.6887867e-06 4.0382931e-06 1.1814567e-06 -384.58824 0 778692 -384.58824 -384.58824 7.5099881e-09 1.2286137e-08 5.824e-09 4.4198274e-09 -384.58824 0 Loop time of 1.21791 on 1 procs for 1062 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 = -384.586700067 -384.588236014 -384.588236014 Force two-norm initial, final = 0.446422 1.2455e-11 Force max component initial, final = 0.427458 9.49382e-12 Final line search alpha, max atom move = 1 9.49382e-12 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97138 | 0.97138 | 0.97138 | 0.0 | 79.76 Neigh | 0.10785 | 0.10785 | 0.10785 | 0.0 | 8.86 Comm | 0.038522 | 0.038522 | 0.038522 | 0.0 | 3.16 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.09 Other | | 0.0989 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 207 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778692 -384.6276 -384.6276 -217.50711 45.908781 -28.04417 -670.38594 -384.6276 0 778700 -384.62923 -384.62923 -137.73639 1.7931797 -345.16099 -69.841352 -384.62923 0 778800 -384.62985 -384.62985 28.372348 15.692258 16.747876 52.676909 -384.62985 0 778900 -384.62991 -384.62991 6.6795337 -2.006608 -2.2618223 24.307031 -384.62991 0 779000 -384.62992 -384.62992 1.7489172 -0.39034813 -0.38826988 6.0253695 -384.62992 0 779100 -384.62992 -384.62992 1.6715034 2.1676753 2.4385253 0.40830957 -384.62992 0 779200 -384.62992 -384.62992 0.26645956 0.52857352 -0.10761284 0.37841801 -384.62992 0 779300 -384.62992 -384.62992 0.029373367 0.023121844 0.045351807 0.019646451 -384.62992 0 779400 -384.62992 -384.62992 0.037693891 0.049986629 0.028725985 0.034369061 -384.62992 0 779451 -384.62992 -384.62992 -0.0019456785 -0.017514504 0.035615029 -0.02393756 -384.62992 0 Loop time of 0.961977 on 1 procs for 759 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 = -384.627602048 -384.629916713 -384.629916713 Force two-norm initial, final = 0.541082 3.59382e-05 Force max component initial, final = 0.518068 2.75152e-05 Final line search alpha, max atom move = 1 2.75152e-05 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71494 | 0.71494 | 0.71494 | 0.0 | 74.32 Neigh | 0.14029 | 0.14029 | 0.14029 | 0.0 | 14.58 Comm | 0.032495 | 0.032495 | 0.032495 | 0.0 | 3.38 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.08 Other | | 0.07335 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 278 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779451 -384.67697 -384.67697 -235.96946 73.721918 -21.982762 -759.64753 -384.67697 0 779500 -384.67983 -384.67983 -17.49329 -47.450861 -44.110958 39.081949 -384.67983 0 779600 -384.67996 -384.67996 -12.352695 -21.277728 -21.522727 5.7423698 -384.67996 0 779700 -384.67998 -384.67998 -7.7881414 -13.387121 -13.59732 3.620016 -384.67998 0 779800 -384.67999 -384.67999 -3.8373809 -5.187213 -5.2388885 -1.0860412 -384.67999 0 779900 -384.67999 -384.67999 -0.83171749 -1.4524081 -0.2587074 -0.78403701 -384.67999 0 780000 -384.67999 -384.67999 -0.0085546747 -0.010195464 -0.003185263 -0.012283297 -384.67999 0 780100 -384.67999 -384.67999 -0.012617775 -0.0011555777 -0.017773621 -0.018924125 -384.67999 0 780168 -384.67999 -384.67999 -0.00034102956 0.0015151484 -0.0033569398 0.00081870268 -384.67999 0 Loop time of 0.874705 on 1 procs for 717 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 = -384.676968282 -384.679989552 -384.679989552 Force two-norm initial, final = 0.615103 2.92535e-06 Force max component initial, final = 0.586878 2.5927e-06 Final line search alpha, max atom move = 1 2.5927e-06 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64735 | 0.64735 | 0.64735 | 0.0 | 74.01 Neigh | 0.13193 | 0.13193 | 0.13193 | 0.0 | 15.08 Comm | 0.029879 | 0.029879 | 0.029879 | 0.0 | 3.42 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.08 Other | | 0.06472 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 253 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780168 -384.73388 -384.73388 -245.33047 92.176543 -13.47077 -814.6972 -384.73388 0 780200 -384.73716 -384.73716 135.19611 164.87985 175.07269 65.635798 -384.73716 0 780300 -384.73749 -384.73749 5.074852 12.886787 -1.6632107 4.0009801 -384.73749 0 780400 -384.73752 -384.73752 -1.1128111 0.58758355 -2.3110692 -1.6149475 -384.73752 0 780500 -384.73752 -384.73752 0.77750499 0.58597838 1.0622853 0.68425127 -384.73752 0 780600 -384.73752 -384.73752 -0.20716205 -0.4804098 -0.04309052 -0.097985829 -384.73752 0 780700 -384.73752 -384.73752 -0.045001292 -0.11338822 -0.018133057 -0.0034825996 -384.73752 0 780800 -384.73752 -384.73752 -0.017680195 -0.021340571 0.00093641633 -0.03263643 -384.73752 0 780900 -384.73752 -384.73752 -0.015452655 -0.018686433 -0.020226431 -0.0074451002 -384.73752 0 781000 -384.73752 -384.73752 -7.2214698e-06 -1.2362119e-05 -1.0273249e-05 9.7095929e-07 -384.73752 0 781100 -384.73752 -384.73752 -2.8032409e-06 -2.4672958e-06 -2.9906794e-06 -2.9517475e-06 -384.73752 0 781200 -384.73752 -384.73752 1.8391011e-08 -1.9468197e-07 1.9511807e-07 5.4736932e-08 -384.73752 0 781249 -384.73752 -384.73752 1.5280235e-09 -3.364192e-10 3.7931703e-09 1.1273195e-09 -384.73752 0 Loop time of 1.16856 on 1 procs for 1081 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 = -384.733878166 -384.737517444 -384.737517444 Force two-norm initial, final = 0.662389 7.11785e-12 Force max component initial, final = 0.629221 2.92873e-12 Final line search alpha, max atom move = 1 2.92873e-12 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97015 | 0.97015 | 0.97015 | 0.0 | 83.02 Neigh | 0.06387 | 0.06387 | 0.06387 | 0.0 | 5.47 Comm | 0.035561 | 0.035561 | 0.035561 | 0.0 | 3.04 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.09 Other | | 0.09775 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 130 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781249 -384.79659 -384.79659 -255.98794 83.594893 -12.067027 -839.49168 -384.79659 0 781300 -384.80047 -384.80047 -87.684491 -63.179356 -176.07649 -23.797627 -384.80047 0 781400 -384.80062 -384.80062 -6.8836072 -9.3292218 -5.4122646 -5.909335 -384.80062 0 781500 -384.80063 -384.80063 0.20624588 0.68548241 -0.74396458 0.6772198 -384.80063 0 781600 -384.80063 -384.80063 0.35782828 0.60722817 0.25741948 0.20883718 -384.80063 0 781700 -384.80063 -384.80063 -0.12114596 0.11903883 -0.49335456 0.010877855 -384.80063 0 781800 -384.80063 -384.80063 -0.020157759 -0.052663175 0.031772999 -0.039583102 -384.80063 0 781871 -384.80063 -384.80063 0.00097600689 4.9190398e-05 0.0004003003 0.00247853 -384.80063 0 Loop time of 0.709615 on 1 procs for 622 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 = -384.796588766 -384.800625868 -384.800625868 Force two-norm initial, final = 0.683724 2.13065e-06 Force max component initial, final = 0.648168 1.91406e-06 Final line search alpha, max atom move = 1 1.91406e-06 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58317 | 0.58317 | 0.58317 | 0.0 | 82.18 Neigh | 0.043488 | 0.043488 | 0.043488 | 0.0 | 6.13 Comm | 0.021728 | 0.021728 | 0.021728 | 0.0 | 3.06 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.09 Other | | 0.06045 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781871 -384.86243 -384.86243 -262.86318 57.963911 -11.114927 -835.43851 -384.86243 0 781900 -384.8664 -384.8664 35.32038 41.761015 41.847912 22.352213 -384.8664 0 782000 -384.86665 -384.86665 -0.6553598 -1.1657435 -1.5846059 0.78426997 -384.86665 0 782100 -384.86666 -384.86666 0.60349125 1.5859139 -0.27629043 0.50085025 -384.86666 0 782200 -384.86666 -384.86666 -0.28013103 0.21495553 -0.45707822 -0.59827039 -384.86666 0 782300 -384.86666 -384.86666 -0.15974286 -0.32002233 0.036785798 -0.19599205 -384.86666 0 782400 -384.86666 -384.86666 -0.15295929 -0.17892575 -0.023835822 -0.25611629 -384.86666 0 782500 -384.86666 -384.86666 -0.020311077 -0.035079283 -0.021017624 -0.0048363224 -384.86666 0 782600 -384.86666 -384.86666 -0.027485459 0.0018270784 -0.043490745 -0.040792709 -384.86666 0 782700 -384.86666 -384.86666 -0.0037735281 -0.0093475114 0.0058692066 -0.0078422795 -384.86666 0 782800 -384.86666 -384.86666 -0.0022712151 -0.0012209927 -0.0016978287 -0.0038948238 -384.86666 0 782861 -384.86666 -384.86666 0.00021352806 0.0002290219 0.00030552714 0.00010603515 -384.86666 0 Loop time of 1.04129 on 1 procs for 990 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 = -384.862431996 -384.866657536 -384.866657536 Force two-norm initial, final = 0.680705 3.95836e-07 Force max component initial, final = 0.644843 2.35754e-07 Final line search alpha, max atom move = 1 2.35754e-07 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88542 | 0.88542 | 0.88542 | 0.0 | 85.03 Neigh | 0.035565 | 0.035565 | 0.035565 | 0.0 | 3.42 Comm | 0.030303 | 0.030303 | 0.030303 | 0.0 | 2.91 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.09 Other | | 0.0889 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782861 -384.92804 -384.92804 -253.74934 29.041444 1.3349155 -791.62439 -384.92804 0 782900 -384.93187 -384.93187 26.072581 42.69959 53.10448 -17.586326 -384.93187 0 783000 -384.93202 -384.93202 -3.2538747 -5.1900323 -3.6951992 -0.87639271 -384.93202 0 783100 -384.93202 -384.93202 -0.11429411 1.3971621 -0.87723763 -0.86280677 -384.93202 0 783200 -384.93202 -384.93202 -0.094564576 0.033365944 -0.1942132 -0.12284647 -384.93202 0 783300 -384.93202 -384.93202 -0.00017684272 -0.018871897 0.040541663 -0.022200295 -384.93202 0 783400 -384.93202 -384.93202 -9.0211912e-06 0.00028786058 -9.3980509e-05 -0.00022094365 -384.93202 0 783437 -384.93202 -384.93202 1.0768477e-06 -3.6189235e-05 8.7241102e-06 3.0695668e-05 -384.93202 0 Loop time of 0.701097 on 1 procs for 576 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.928044508 -384.93202359 -384.93202359 Force two-norm initial, final = 0.645447 3.79384e-08 Force max component initial, final = 0.610839 2.79109e-08 Final line search alpha, max atom move = 1 2.79109e-08 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54734 | 0.54734 | 0.54734 | 0.0 | 78.07 Neigh | 0.0802 | 0.0802 | 0.0802 | 0.0 | 11.44 Comm | 0.019955 | 0.019955 | 0.019955 | 0.0 | 2.85 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.08 Other | | 0.0529 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783437 -384.98888 -384.98888 -235.55665 -12.096648 22.369171 -716.94247 -384.98888 0 783500 -384.99218 -384.99218 -1.8943751 -2.5271567 -4.1944481 1.0384795 -384.99218 0 783600 -384.99223 -384.99223 -2.0841912 -3.3443132 -13.329443 10.421183 -384.99223 0 783700 -384.99223 -384.99223 0.097275209 0.11188537 0.078629106 0.10131115 -384.99223 0 783800 -384.99223 -384.99223 0.075453174 0.083431322 0.073574148 0.069354052 -384.99223 0 783900 -384.99223 -384.99223 4.6807201e-05 -2.44924e-05 2.7454736e-06 0.00016216853 -384.99223 0 784000 -384.99223 -384.99223 2.1033181e-07 5.3008045e-06 1.6616039e-06 -6.331413e-06 -384.99223 0 784100 -384.99223 -384.99223 2.5978272e-08 1.3502062e-07 1.7363572e-08 -7.4449372e-08 -384.99223 0 784120 -384.99223 -384.99223 2.46369e-08 1.5897817e-08 5.7077059e-08 9.3582478e-10 -384.99223 0 Loop time of 0.939399 on 1 procs for 683 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 = -384.988876282 -384.992232024 -384.992232024 Force two-norm initial, final = 0.585403 4.66397e-11 Force max component initial, final = 0.553058 4.40165e-11 Final line search alpha, max atom move = 1 4.40165e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79116 | 0.79116 | 0.79116 | 0.0 | 84.22 Neigh | 0.034773 | 0.034773 | 0.034773 | 0.0 | 3.70 Comm | 0.02197 | 0.02197 | 0.02197 | 0.0 | 2.34 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.07 Other | | 0.0907 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784120 -385.04014 -385.04014 -192.94335 -56.511053 55.545875 -577.86488 -385.04014 0 784200 -385.04237 -385.04237 -5.8563504 -10.023822 -9.9188523 2.3736228 -385.04237 0 784300 -385.04239 -385.04239 -0.40104571 -0.69686479 -1.2336452 0.72737289 -385.04239 0 784400 -385.04239 -385.04239 0.34148629 0.28238098 0.44288633 0.29919154 -385.04239 0 784500 -385.04239 -385.04239 -0.082242072 0.063842231 -0.064274864 -0.24629358 -385.04239 0 784507 -385.04239 -385.04239 0.025422665 0.011662844 0.018307238 0.046297912 -385.04239 0 Loop time of 0.630775 on 1 procs for 387 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 = -385.040142895 -385.042389548 -385.042389548 Force two-norm initial, final = 0.476468 4.64956e-05 Force max component initial, final = 0.445659 3.57129e-05 Final line search alpha, max atom move = 1 3.57129e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49781 | 0.49781 | 0.49781 | 0.0 | 78.92 Neigh | 0.082749 | 0.082749 | 0.082749 | 0.0 | 13.12 Comm | 0.013428 | 0.013428 | 0.013428 | 0.0 | 2.13 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.07 Other | | 0.0363 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 784507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784507 -385.07709 -385.07709 -133.63062 -104.0235 98.397178 -395.26552 -385.07709 0 784600 -385.07822 -385.07822 -0.73891618 -0.85710398 9.5248015 -10.884446 -385.07822 0 784700 -385.07823 -385.07823 -0.070637491 -0.024181153 -0.062432968 -0.12529835 -385.07823 0 784800 -385.07823 -385.07823 -0.94225605 -0.7958958 -1.2185064 -0.8123659 -385.07823 0 784900 -385.07823 -385.07823 -0.10837802 -0.063875248 -0.15316952 -0.1080893 -385.07823 0 785000 -385.07823 -385.07823 -0.001612996 -0.00043873797 -0.0014766619 -0.0029235882 -385.07823 0 785100 -385.07823 -385.07823 1.7673538e-06 1.6336394e-05 5.0722026e-06 -1.6106536e-05 -385.07823 0 785200 -385.07823 -385.07823 2.4386814e-06 2.6287557e-06 2.7289051e-06 1.9583833e-06 -385.07823 0 785287 -385.07823 -385.07823 -5.6848774e-09 -5.0783364e-08 3.9320649e-08 -5.5919166e-09 -385.07823 0 Loop time of 1.50406 on 1 procs for 780 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 = -385.07709097 -385.078226595 -385.078226595 Force two-norm initial, final = 0.343014 5.74757e-11 Force max component initial, final = 0.304775 3.91524e-11 Final line search alpha, max atom move = 1 3.91524e-11 Iterations, force evaluations = 780 1559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3394 | 1.3394 | 1.3394 | 0.0 | 89.06 Neigh | 0.018789 | 0.018789 | 0.018789 | 0.0 | 1.25 Comm | 0.036276 | 0.036276 | 0.036276 | 0.0 | 2.41 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.05 Other | | 0.1086 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 785287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785287 -385.09695 -385.09695 -65.661704 -151.22456 140.70706 -186.46761 -385.09695 0 785300 -385.09722 -385.09722 0.14823737 2.8358908 -15.284091 12.892912 -385.09722 0 785400 -385.09725 -385.09725 -1.4621294 1.7970871 -3.7278985 -2.4555768 -385.09725 0 785500 -385.09726 -385.09726 -0.46275468 -0.23514759 -0.38467166 -0.76844478 -385.09726 0 785600 -385.09726 -385.09726 0.21432851 0.25900131 -0.06919878 0.45318299 -385.09726 0 785700 -385.09726 -385.09726 -0.10142191 -0.088743567 -0.031416231 -0.18410593 -385.09726 0 785800 -385.09726 -385.09726 -0.002078596 0.0085927085 -0.0035880876 -0.011240409 -385.09726 0 785900 -385.09726 -385.09726 -0.017964923 -0.032937625 -0.030092322 0.0091351775 -385.09726 0 786000 -385.09726 -385.09726 0.00030395553 -0.00056790824 -0.0024728936 0.0039526684 -385.09726 0 786100 -385.09726 -385.09726 0.0001066824 9.0239236e-05 0.00010922731 0.00012058065 -385.09726 0 786155 -385.09726 -385.09726 3.1554209e-07 -1.4874653e-05 -1.9866402e-06 1.7807919e-05 -385.09726 0 Loop time of 1.30827 on 1 procs for 868 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 = -385.096945566 -385.097256313 -385.097256313 Force two-norm initial, final = 0.222732 1.9916e-08 Force max component initial, final = 0.143759 1.373e-08 Final line search alpha, max atom move = 1 1.373e-08 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1422 | 1.1422 | 1.1422 | 0.0 | 87.30 Neigh | 0.014812 | 0.014812 | 0.014812 | 0.0 | 1.13 Comm | 0.026757 | 0.026757 | 0.026757 | 0.0 | 2.05 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.07 Other | | 0.1234 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 786155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786155 -385.09959 -385.09959 2.8080388 -188.38869 176.60493 20.207883 -385.09959 0 786200 -385.09964 -385.09964 0.28488104 -0.39454196 0.24350102 1.0056841 -385.09964 0 786300 -385.09964 -385.09964 -0.56637077 0.026373851 0.71132723 -2.4368134 -385.09964 0 786400 -385.09964 -385.09964 -0.022490353 0.018587295 -0.055341841 -0.030716513 -385.09964 0 786500 -385.09964 -385.09964 0.01461636 0.014540361 0.010383605 0.018925115 -385.09964 0 786541 -385.09964 -385.09964 0.00081362197 0.00088493915 0.00079274039 0.00076318638 -385.09964 0 Loop time of 0.618886 on 1 procs for 386 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 = -385.099587378 -385.099638202 -385.099638202 Force two-norm initial, final = 0.200234 1.41503e-06 Force max component initial, final = 0.145231 6.82373e-07 Final line search alpha, max atom move = 1 6.82373e-07 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55021 | 0.55021 | 0.55021 | 0.0 | 88.90 Neigh | 0.0034373 | 0.0034373 | 0.0034373 | 0.0 | 0.56 Comm | 0.010835 | 0.010835 | 0.010835 | 0.0 | 1.75 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.06 Other | | 0.05397 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786541 -385.08766 -385.08766 53.599078 -218.07689 198.79433 180.07979 -385.08766 0 786600 -385.08789 -385.08789 -0.15640926 0.91112557 2.6908793 -4.0712326 -385.08789 0 786700 -385.08789 -385.08789 -0.66982852 -0.94879323 -0.567818 -0.49287435 -385.08789 0 786800 -385.08789 -385.08789 -0.056546572 -0.074054652 -0.14607139 0.05048633 -385.08789 0 786900 -385.08789 -385.08789 0.014903313 -0.014611822 0.036343389 0.022978372 -385.08789 0 786911 -385.08789 -385.08789 -0.010667059 -0.00067784752 -0.015689488 -0.015633842 -385.08789 0 Loop time of 0.61836 on 1 procs for 370 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 = -385.087663018 -385.087892443 -385.087892443 Force two-norm initial, final = 0.270256 2.59307e-05 Force max component initial, final = 0.168118 1.20931e-05 Final line search alpha, max atom move = 1 1.20931e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51986 | 0.51986 | 0.51986 | 0.0 | 84.07 Neigh | 0.025225 | 0.025225 | 0.025225 | 0.0 | 4.08 Comm | 0.01223 | 0.01223 | 0.01223 | 0.0 | 1.98 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.06 Other | | 0.06059 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22474 ave 22474 max 22474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22474 Ave neighs/atom = 193.741 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786911 -385.06528 -385.06528 81.378746 -238.98126 203.57623 279.54126 -385.06528 0 787000 -385.06581 -385.06581 1.9263725 6.1484749 -15.382982 15.013625 -385.06581 0 787100 -385.06582 -385.06582 0.17061136 0.11001374 0.17386376 0.22795658 -385.06582 0 787168 -385.06582 -385.06582 -0.13242115 -0.11450054 -0.14390065 -0.13886226 -385.06582 0 Loop time of 0.585451 on 1 procs for 257 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.065279435 -385.065817024 -385.065817024 Force two-norm initial, final = 0.332977 0.000203451 Force max component initial, final = 0.215512 0.000110925 Final line search alpha, max atom move = 1 0.000110925 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47281 | 0.47281 | 0.47281 | 0.0 | 80.76 Neigh | 0.044707 | 0.044707 | 0.044707 | 0.0 | 7.64 Comm | 0.0096729 | 0.0096729 | 0.0096729 | 0.0 | 1.65 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.05 Other | | 0.05795 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 787168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787168 -385.03668 -385.03668 96.295143 -239.03492 196.05635 331.864 -385.03668 0 787200 -385.03741 -385.03741 -36.385082 15.470434 -62.508498 -62.117181 -385.03741 0 787300 -385.03745 -385.03745 1.4825619 4.1556076 2.2150776 -1.9229995 -385.03745 0 787400 -385.03745 -385.03745 -0.040707923 -0.100874 0.19557417 -0.21682394 -385.03745 0 787500 -385.03745 -385.03745 -0.3341936 0.16496811 0.14382258 -1.3113715 -385.03745 0 787600 -385.03745 -385.03745 -0.020851925 -0.012642892 -0.0063315865 -0.043581297 -385.03745 0 787630 -385.03745 -385.03745 -0.016024202 -0.026475973 -0.016051594 -0.0055450406 -385.03745 0 Loop time of 0.651989 on 1 procs for 462 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.036678496 -385.037450114 -385.037450114 Force two-norm initial, final = 0.362537 3.30989e-05 Force max component initial, final = 0.255872 2.04218e-05 Final line search alpha, max atom move = 1 2.04218e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54973 | 0.54973 | 0.54973 | 0.0 | 84.32 Neigh | 0.0252 | 0.0252 | 0.0252 | 0.0 | 3.87 Comm | 0.027853 | 0.027853 | 0.027853 | 0.0 | 4.27 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.08 Other | | 0.04861 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 787630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787630 -385.00564 -385.00564 106.78036 -201.05988 177.27564 344.12531 -385.00564 0 787700 -385.00645 -385.00645 28.531154 36.016625 18.382113 31.194722 -385.00645 0 787800 -385.00646 -385.00646 -0.34316207 -0.37467659 -0.3529182 -0.30189141 -385.00646 0 787900 -385.00646 -385.00646 -0.093983184 -0.31018882 0.069429433 -0.041190165 -385.00646 0 788000 -385.00646 -385.00646 -0.00082698118 -0.0059027786 0.0052053343 -0.0017834992 -385.00646 0 788100 -385.00646 -385.00646 -0.00042158354 -0.00050951671 -0.00039405886 -0.00036117506 -385.00646 0 788200 -385.00646 -385.00646 -3.019206e-06 4.6033289e-06 -1.6254828e-05 2.5938813e-06 -385.00646 0 788300 -385.00646 -385.00646 -2.2123533e-08 -4.1861852e-08 -3.8427146e-08 1.39184e-08 -385.00646 0 788336 -385.00646 -385.00646 1.073061e-08 9.1255906e-09 1.3294184e-08 9.7720552e-09 -385.00646 0 Loop time of 0.919738 on 1 procs for 706 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 = -385.00563983 -385.006456418 -385.006456418 Force two-norm initial, final = 0.350997 1.60885e-11 Force max component initial, final = 0.265354 1.02506e-11 Final line search alpha, max atom move = 1 1.02506e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78947 | 0.78947 | 0.78947 | 0.0 | 85.84 Neigh | 0.017904 | 0.017904 | 0.017904 | 0.0 | 1.95 Comm | 0.035436 | 0.035436 | 0.035436 | 0.0 | 3.85 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.08 Other | | 0.076 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 788336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788336 -384.97516 -384.97516 126.89539 -124.73066 155.45309 349.96374 -384.97516 0 788400 -384.97592 -384.97592 -0.16878129 -5.405461 -0.28923581 5.188353 -384.97592 0 788500 -384.97593 -384.97593 -0.061596544 0.37519613 -0.011472122 -0.54851364 -384.97593 0 788600 -384.97593 -384.97593 -0.62819464 -1.0440187 -0.64920767 -0.19135751 -384.97593 0 788700 -384.97593 -384.97593 -0.021133178 -0.03594033 -0.042702319 0.015243115 -384.97593 0 788800 -384.97593 -384.97593 -0.00059480221 -0.0017054783 -0.005127523 0.0050485947 -384.97593 0 788900 -384.97593 -384.97593 0.0031559296 0.0022675003 0.0040368287 0.0031634599 -384.97593 0 788939 -384.97593 -384.97593 4.1393527e-06 3.1356249e-05 7.4138856e-06 -2.6352077e-05 -384.97593 0 Loop time of 1.273 on 1 procs for 603 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.975160105 -384.975932555 -384.975932555 Force two-norm initial, final = 0.325709 3.97987e-08 Force max component initial, final = 0.269883 2.41882e-08 Final line search alpha, max atom move = 1 2.41882e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0475 | 1.0475 | 1.0475 | 0.0 | 82.28 Neigh | 0.056561 | 0.056561 | 0.056561 | 0.0 | 4.44 Comm | 0.051749 | 0.051749 | 0.051749 | 0.0 | 4.07 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.06 Other | | 0.1163 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 58 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788939 -384.94783 -384.94783 141.40051 -37.15204 127.7577 333.59588 -384.94783 0 789000 -384.94845 -384.94845 -5.4549762 20.568265 -9.3218469 -27.611347 -384.94845 0 789100 -384.94848 -384.94848 5.3660947 10.878181 5.3590909 -0.13898817 -384.94848 0 789200 -384.94848 -384.94848 0.072711321 0.4581115 0.13735092 -0.37732846 -384.94848 0 789300 -384.94848 -384.94848 0.1795044 0.17509788 0.20194876 0.16146656 -384.94848 0 789400 -384.94848 -384.94848 0.0096849683 0.0087829483 0.010848367 0.0094235897 -384.94848 0 789500 -384.94848 -384.94848 0.0018070091 0.0022075867 0.0017029726 0.0015104678 -384.94848 0 789600 -384.94848 -384.94848 0.00038523662 0.00042553077 0.00031308933 0.00041708975 -384.94848 0 789700 -384.94848 -384.94848 -8.534672e-08 -3.4401382e-07 -8.5307714e-08 1.7328137e-07 -384.94848 0 789726 -384.94848 -384.94848 -1.2844664e-08 -2.0249595e-08 -4.1221945e-09 -1.4162203e-08 -384.94848 0 Loop time of 1.84712 on 1 procs for 787 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.947832381 -384.948479667 -384.948479667 Force two-norm initial, final = 0.290393 2.70227e-11 Force max component initial, final = 0.257291 1.56213e-11 Final line search alpha, max atom move = 1 1.56213e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5341 | 1.5341 | 1.5341 | 0.0 | 83.06 Neigh | 0.10537 | 0.10537 | 0.10537 | 0.0 | 5.70 Comm | 0.058412 | 0.058412 | 0.058412 | 0.0 | 3.16 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.05 Other | | 0.1481 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 Neighbor list builds = 88 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 : 789726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789726 -384.92584 -384.92584 140.0838 28.831451 97.45003 293.96992 -384.92584 0 789800 -384.92628 -384.92628 7.5454387 20.51434 2.7875769 -0.6656013 -384.92628 0 789900 -384.92628 -384.92628 0.033666396 0.1335855 -0.089249537 0.056663225 -384.92628 0 790000 -384.92628 -384.92628 -0.14250434 -0.1043754 -0.31396004 -0.0091775651 -384.92628 0 790100 -384.92628 -384.92628 0.012123211 -0.048794283 0.066016474 0.019147442 -384.92628 0 790200 -384.92628 -384.92628 0.00052154142 -0.001284212 0.00017254647 0.0026762898 -384.92628 0 790258 -384.92628 -384.92628 0.0014292076 0.0019955294 -0.00073621436 0.0030283079 -384.92628 0 Loop time of 0.70793 on 1 procs for 532 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 = -384.925842462 -384.926282632 -384.926282632 Force two-norm initial, final = 0.249902 2.94861e-06 Force max component initial, final = 0.226763 2.33594e-06 Final line search alpha, max atom move = 1 2.33594e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5984 | 0.5984 | 0.5984 | 0.0 | 84.53 Neigh | 0.045531 | 0.045531 | 0.045531 | 0.0 | 6.43 Comm | 0.016017 | 0.016017 | 0.016017 | 0.0 | 2.26 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.07 Other | | 0.04732 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 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 : 790258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790258 -384.91091 -384.91091 112.13874 53.393739 62.209367 220.8131 -384.91091 0 790300 -384.9111 -384.9111 5.4820482 -13.853724 6.1643507 24.135518 -384.9111 0 790400 -384.91112 -384.91112 0.28216009 -0.36675055 0.67665998 0.53657083 -384.91112 0 790500 -384.91112 -384.91112 0.25201484 0.39964572 0.2888995 0.067499311 -384.91112 0 790600 -384.91112 -384.91112 0.051483062 0.039762105 0.019684873 0.095002209 -384.91112 0 790700 -384.91112 -384.91112 0.0006004935 0.001295161 0.0037250639 -0.0032187444 -384.91112 0 790790 -384.91112 -384.91112 1.613339e-05 9.9732848e-05 0.00021101394 -0.00026234662 -384.91112 0 Loop time of 0.696063 on 1 procs for 532 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.91091129 -384.911118794 -384.911118794 Force two-norm initial, final = 0.187416 2.87755e-07 Force max component initial, final = 0.170355 2.02396e-07 Final line search alpha, max atom move = 1 2.02396e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58841 | 0.58841 | 0.58841 | 0.0 | 84.53 Neigh | 0.040798 | 0.040798 | 0.040798 | 0.0 | 5.86 Comm | 0.017907 | 0.017907 | 0.017907 | 0.0 | 2.57 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.07 Other | | 0.04834 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790790 -384.90408 -384.90408 58.871248 37.170553 20.541103 118.90209 -384.90408 0 790800 -384.90411 -384.90411 4.1755299 7.1147882 29.982428 -24.570627 -384.90411 0 790900 -384.90412 -384.90412 -0.30924664 -3.7337491 0.7409112 2.065098 -384.90412 0 791000 -384.90412 -384.90412 0.29433412 0.049351175 0.19885009 0.6348011 -384.90412 0 791100 -384.90412 -384.90412 0.46682079 0.36960874 0.7830242 0.24782943 -384.90412 0 791200 -384.90412 -384.90412 -0.079063912 -0.073312762 0.033304356 -0.19718333 -384.90412 0 791300 -384.90412 -384.90412 -0.021664074 -0.024492546 0.035745812 -0.076245489 -384.90412 0 791400 -384.90412 -384.90412 -0.0012883523 -0.0015828403 -0.0016132869 -0.00066892959 -384.90412 0 791500 -384.90412 -384.90412 1.3751232e-05 1.4711179e-05 1.3081545e-05 1.3460973e-05 -384.90412 0 791600 -384.90412 -384.90412 -6.009045e-09 4.7387999e-08 -4.5976053e-08 -1.9439081e-08 -384.90412 0 791662 -384.90412 -384.90412 -6.6587751e-09 -1.8324972e-08 -1.2942199e-08 1.1290846e-08 -384.90412 0 Loop time of 1.29567 on 1 procs for 872 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 = -384.904077336 -384.904124 -384.904124 Force two-norm initial, final = 0.0991108 2.55392e-11 Force max component initial, final = 0.0917412 1.41395e-11 Final line search alpha, max atom move = 1 1.41395e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1077 | 1.1077 | 1.1077 | 0.0 | 85.49 Neigh | 0.010544 | 0.010544 | 0.010544 | 0.0 | 0.81 Comm | 0.073689 | 0.073689 | 0.073689 | 0.0 | 5.69 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.07 Other | | 0.1026 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 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 : 791662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791662 -384.90552 -384.90552 -5.1952835 1.4714757 -22.34732 5.2899938 -384.90552 0 791700 -384.90554 -384.90554 -3.1754074 -3.4496855 -4.3701459 -1.7063909 -384.90554 0 791800 -384.90554 -384.90554 0.3771872 0.67637339 0.66117471 -0.20598649 -384.90554 0 791900 -384.90554 -384.90554 0.34775291 0.39272711 0.27544366 0.37508796 -384.90554 0 792000 -384.90554 -384.90554 -0.011336408 -0.040850879 -0.035532735 0.04237439 -384.90554 0 792100 -384.90554 -384.90554 0.0059364342 0.011066635 -0.004894315 0.011636982 -384.90554 0 792113 -384.90554 -384.90554 -0.0019231329 -0.015171577 0.0045676543 0.0048345235 -384.90554 0 Loop time of 0.538482 on 1 procs for 451 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 = -384.905519053 -384.905538808 -384.905538808 Force two-norm initial, final = 0.0251566 1.37838e-05 Force max component initial, final = 0.0172434 1.17065e-05 Final line search alpha, max atom move = 1 1.17065e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46675 | 0.46675 | 0.46675 | 0.0 | 86.68 Neigh | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.15 Comm | 0.028208 | 0.028208 | 0.028208 | 0.0 | 5.24 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.08 Other | | 0.04213 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 792113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792113 -384.9146 -384.9146 -68.044594 -23.346752 -62.425683 -118.36135 -384.9146 0 792200 -384.91474 -384.91474 -0.73606229 -1.7583646 1.1918634 -1.6416857 -384.91474 0 792300 -384.91475 -384.91475 0.12956639 0.4050543 -0.010700586 -0.0056545326 -384.91475 0 792400 -384.91475 -384.91475 0.11947119 0.27303501 0.21619518 -0.13081661 -384.91475 0 792500 -384.91475 -384.91475 0.023430614 0.034557235 0.0322381 0.0034965056 -384.91475 0 792600 -384.91475 -384.91475 -0.0080156718 -0.011295742 -0.0088827734 -0.0038684999 -384.91475 0 792700 -384.91475 -384.91475 5.8447315e-05 5.0524276e-05 2.2074529e-05 0.00010274314 -384.91475 0 792800 -384.91475 -384.91475 -5.0860846e-05 -5.5305712e-05 -4.9856435e-05 -4.742039e-05 -384.91475 0 792900 -384.91475 -384.91475 4.8821821e-08 4.4856802e-08 5.3963998e-08 4.7644662e-08 -384.91475 0 792924 -384.91475 -384.91475 -8.4015343e-10 -9.4968389e-09 -5.809811e-09 1.278619e-08 -384.91475 0 Loop time of 0.931777 on 1 procs for 811 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.914595385 -384.914745241 -384.914745241 Force two-norm initial, final = 0.114172 1.4755e-11 Force max component initial, final = 0.0913284 9.86577e-12 Final line search alpha, max atom move = 1 9.86577e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81928 | 0.81928 | 0.81928 | 0.0 | 87.93 Neigh | 0.016618 | 0.016618 | 0.016618 | 0.0 | 1.78 Comm | 0.023735 | 0.023735 | 0.023735 | 0.0 | 2.55 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.08 Other | | 0.07123 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 792924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792924 -384.93021 -384.93021 -112.34167 -14.338023 -95.549495 -227.13751 -384.93021 0 793000 -384.93061 -384.93061 1.3445629 6.7335608 -5.8286482 3.1287761 -384.93061 0 793100 -384.93061 -384.93061 -0.88732546 -1.8414006 0.50959128 -1.3301671 -384.93061 0 793200 -384.93061 -384.93061 -0.42940559 -0.4807563 -0.21826556 -0.58919492 -384.93061 0 793300 -384.93061 -384.93061 -0.060715249 0.061336419 -0.25178894 0.0083067715 -384.93061 0 793400 -384.93061 -384.93061 -0.0021343234 0.0057107306 -0.056651236 0.044537535 -384.93061 0 793500 -384.93061 -384.93061 -5.6435143e-05 0.00041675486 0.0011951694 -0.0017812297 -384.93061 0 793600 -384.93061 -384.93061 4.8256626e-05 -2.5980309e-05 2.9777754e-05 0.00014097243 -384.93061 0 793690 -384.93061 -384.93061 -4.8644247e-07 -4.2750576e-06 3.6542886e-06 -8.3855834e-07 -384.93061 0 Loop time of 0.781498 on 1 procs for 766 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 = -384.930210842 -384.930613474 -384.930613474 Force two-norm initial, final = 0.202315 4.42203e-09 Force max component initial, final = 0.175249 3.29799e-09 Final line search alpha, max atom move = 1 3.29799e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6658 | 0.6658 | 0.6658 | 0.0 | 85.19 Neigh | 0.026293 | 0.026293 | 0.026293 | 0.0 | 3.36 Comm | 0.021957 | 0.021957 | 0.021957 | 0.0 | 2.81 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.09 Other | | 0.06662 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 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 : 793690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793690 -384.95119 -384.95119 -138.00841 31.679221 -125.15908 -320.54538 -384.95119 0 793700 -384.9517 -384.9517 49.644642 141.26091 128.36542 -120.69241 -384.9517 0 793800 -384.95189 -384.95189 -3.3435488 -3.411773 -3.5582923 -3.060581 -384.95189 0 793900 -384.95189 -384.95189 -0.066098576 -0.33972283 -0.77683104 0.91825814 -384.95189 0 794000 -384.95189 -384.95189 0.69407416 0.9964383 0.38473051 0.70105368 -384.95189 0 794100 -384.95189 -384.95189 -0.0054611737 -0.0038606056 -0.0068204829 -0.0057024326 -384.95189 0 794114 -384.95189 -384.95189 -0.00041078963 -0.00035760871 -0.00051929742 -0.00035546276 -384.95189 0 Loop time of 0.60358 on 1 procs for 424 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.951189098 -384.951892961 -384.951892961 Force two-norm initial, final = 0.28024 7.33889e-07 Force max component initial, final = 0.247289 4.00566e-07 Final line search alpha, max atom move = 1 4.00566e-07 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48274 | 0.48274 | 0.48274 | 0.0 | 79.98 Neigh | 0.018953 | 0.018953 | 0.018953 | 0.0 | 3.14 Comm | 0.029738 | 0.029738 | 0.029738 | 0.0 | 4.93 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.07 Other | | 0.07159 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 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 : 794114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794114 -384.97624 -384.97624 -143.14476 97.935785 -150.98524 -376.38483 -384.97624 0 794200 -384.97714 -384.97714 -10.260326 -17.120483 -7.0814865 -6.5790082 -384.97714 0 794300 -384.97716 -384.97716 0.83917667 -9.0945908 4.0848462 7.5272746 -384.97716 0 794400 -384.97716 -384.97716 0.45824551 0.072847126 -0.16138267 1.4632721 -384.97716 0 794500 -384.97716 -384.97716 0.46803144 0.36322432 1.0166201 0.024249938 -384.97716 0 794600 -384.97716 -384.97716 -0.01730199 -0.048095051 -0.020800696 0.016989777 -384.97716 0 794626 -384.97716 -384.97716 0.0014045835 -0.017261211 0.0070797976 0.014395164 -384.97716 0 Loop time of 0.982426 on 1 procs for 512 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 = -384.976236483 -384.977157406 -384.977157406 Force two-norm initial, final = 0.335716 2.48923e-05 Force max component initial, final = 0.290319 1.33097e-05 Final line search alpha, max atom move = 1 1.33097e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79801 | 0.79801 | 0.79801 | 0.0 | 81.23 Neigh | 0.055923 | 0.055923 | 0.055923 | 0.0 | 5.69 Comm | 0.018184 | 0.018184 | 0.018184 | 0.0 | 1.85 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.05 Other | | 0.1097 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794626 -385.00324 -385.00324 -139.05458 158.1944 -176.67818 -398.67997 -385.00324 0 794700 -385.00422 -385.00422 0.45447204 1.2954817 2.0550314 -1.987097 -385.00422 0 794800 -385.00424 -385.00424 0.16726686 0.14797801 -0.27165829 0.62548086 -385.00424 0 794900 -385.00424 -385.00424 -2.1346481 -1.8378353 -2.8238474 -1.7422616 -385.00424 0 795000 -385.00424 -385.00424 0.017961322 -0.028332519 -0.049212584 0.13142907 -385.00424 0 795100 -385.00424 -385.00424 -7.4926513e-05 0.00051300498 -0.00052982124 -0.00020796328 -385.00424 0 795200 -385.00424 -385.00424 1.9094563e-07 8.3786624e-07 5.3281977e-07 -7.9784913e-07 -385.00424 0 795300 -385.00424 -385.00424 2.738468e-08 3.2549236e-08 2.0103608e-08 2.9501197e-08 -385.00424 0 795337 -385.00424 -385.00424 -6.1055971e-08 -6.1749474e-08 -5.4641828e-08 -6.6776612e-08 -385.00424 0 Loop time of 0.926007 on 1 procs for 711 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 = -385.003235795 -385.004242095 -385.004242095 Force two-norm initial, final = 0.37111 8.19275e-11 Force max component initial, final = 0.307463 5.15049e-11 Final line search alpha, max atom move = 1 5.15049e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80426 | 0.80426 | 0.80426 | 0.0 | 86.85 Neigh | 0.01902 | 0.01902 | 0.01902 | 0.0 | 2.05 Comm | 0.023375 | 0.023375 | 0.023375 | 0.0 | 2.52 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.08 Other | | 0.07845 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 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 : 795337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795337 -385.02898 -385.02898 -115.54721 203.75663 -192.3196 -358.07867 -385.02898 0 795400 -385.02982 -385.02982 -11.562481 -3.3269931 -25.081968 -6.2784832 -385.02982 0 795500 -385.02985 -385.02985 5.7655396 -1.7299948 3.6721722 15.354441 -385.02985 0 795600 -385.02985 -385.02985 0.15838437 0.74360945 -0.21843309 -0.050023258 -385.02985 0 795700 -385.02985 -385.02985 -0.05870433 -0.052260513 -0.063548706 -0.060303772 -385.02985 0 795800 -385.02985 -385.02985 0.015827484 -0.016262663 0.0545737 0.0091714148 -385.02985 0 795900 -385.02985 -385.02985 0.020475597 0.073847595 -0.018368023 0.0059472184 -385.02985 0 796000 -385.02985 -385.02985 0.035963818 0.037619187 0.039727214 0.030545053 -385.02985 0 796100 -385.02985 -385.02985 -0.0005210896 -0.0024265892 0.0041677223 -0.003304402 -385.02985 0 796200 -385.02985 -385.02985 0.00012016286 0.00015641807 5.1080503e-05 0.00015298999 -385.02985 0 796300 -385.02985 -385.02985 -1.4115549e-07 -5.6539742e-07 -2.2060512e-07 3.6253605e-07 -385.02985 0 796384 -385.02985 -385.02985 -1.6805611e-09 -1.5259926e-09 -1.861861e-09 -1.6538297e-09 -385.02985 0 Loop time of 2.42489 on 1 procs for 1047 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 = -385.028980491 -385.02984954 -385.02984954 Force two-norm initial, final = 0.361753 2.54948e-12 Force max component initial, final = 0.276105 1.43567e-12 Final line search alpha, max atom move = 1 1.43567e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0126 | 2.0126 | 2.0126 | 0.0 | 83.00 Neigh | 0.13076 | 0.13076 | 0.13076 | 0.0 | 5.39 Comm | 0.071688 | 0.071688 | 0.071688 | 0.0 | 2.96 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.0012336 | 0.0012336 | 0.0012336 | 0.0 | 0.05 Other | | 0.2084 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796384 -385.04907 -385.04907 -77.0381 227.07167 -199.65981 -258.52616 -385.04907 0 796400 -385.04946 -385.04946 -29.629324 29.069902 0.72275029 -118.68062 -385.04946 0 796500 -385.04955 -385.04955 1.7611828 2.4042665 -1.8979087 4.7771906 -385.04955 0 796600 -385.04955 -385.04955 0.10345094 0.16546185 0.10812593 0.036765042 -385.04955 0 796700 -385.04955 -385.04955 0.20630984 0.36050419 0.21259936 0.045825971 -385.04955 0 796800 -385.04955 -385.04955 0.07983761 0.022376399 0.14355873 0.073577704 -385.04955 0 796900 -385.04955 -385.04955 -0.0080394157 0.031130578 -0.051694176 -0.0035546497 -385.04955 0 796919 -385.04955 -385.04955 0.0094276666 0.012844024 0.0068500092 0.0085889666 -385.04955 0 Loop time of 0.807346 on 1 procs for 535 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 = -385.049067633 -385.049551722 -385.049551722 Force two-norm initial, final = 0.31392 1.6172e-05 Force max component initial, final = 0.199312 9.89796e-06 Final line search alpha, max atom move = 1 9.89796e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69847 | 0.69847 | 0.69847 | 0.0 | 86.51 Neigh | 0.021055 | 0.021055 | 0.021055 | 0.0 | 2.61 Comm | 0.016793 | 0.016793 | 0.016793 | 0.0 | 2.08 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.0049717 | 0.0049717 | 0.0049717 | 0.0 | 0.62 Other | | 0.06592 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 796919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796919 -385.05848 -385.05848 -15.481835 233.56155 -189.95736 -90.049689 -385.05848 0 797000 -385.05861 -385.05861 1.6085612 0.67974011 3.3374306 0.80851292 -385.05861 0 797100 -385.05861 -385.05861 0.44804824 0.52246422 0.39068752 0.43099299 -385.05861 0 797200 -385.05861 -385.05861 0.13528383 0.17495431 0.17621638 0.054680787 -385.05861 0 797300 -385.05861 -385.05861 -0.010891072 0.029608931 -0.026027947 -0.036254198 -385.05861 0 797400 -385.05861 -385.05861 -0.016694714 -0.012779949 -0.025177172 -0.012127022 -385.05861 0 797500 -385.05861 -385.05861 -0.00025253486 0.00089952906 -0.0002580811 -0.0013990525 -385.05861 0 797600 -385.05861 -385.05861 -3.7925925e-06 1.9660969e-05 -1.537239e-05 -1.5666357e-05 -385.05861 0 797688 -385.05861 -385.05861 2.4594689e-08 3.5309402e-08 2.1858184e-08 1.661648e-08 -385.05861 0 Loop time of 1.22598 on 1 procs for 769 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.058484179 -385.058610198 -385.058610198 Force two-norm initial, final = 0.243994 3.85983e-11 Force max component initial, final = 0.180048 2.72105e-11 Final line search alpha, max atom move = 1 2.72105e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0374 | 1.0374 | 1.0374 | 0.0 | 84.62 Neigh | 0.038542 | 0.038542 | 0.038542 | 0.0 | 3.14 Comm | 0.023332 | 0.023332 | 0.023332 | 0.0 | 1.90 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.07 Other | | 0.1257 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22474 ave 22474 max 22474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22474 Ave neighs/atom = 193.741 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 : 797688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797688 -385.05311 -385.05311 58.993165 221.61241 -166.1204 121.48748 -385.05311 0 797700 -385.05322 -385.05322 -2.5824406 4.7072334 -6.7685588 -5.6859963 -385.05322 0 797800 -385.05324 -385.05324 0.76356476 1.7189367 0.13735112 0.43440647 -385.05324 0 797900 -385.05325 -385.05325 -0.31938631 -0.12744505 -0.72670826 -0.10400563 -385.05325 0 798000 -385.05325 -385.05325 0.62911674 -0.040673843 1.2366051 0.69141892 -385.05325 0 798100 -385.05325 -385.05325 -0.15778971 -0.31339556 -0.23325248 0.07327891 -385.05325 0 798200 -385.05325 -385.05325 -0.015198172 -0.014475746 -0.024300691 -0.0068180798 -385.05325 0 798300 -385.05325 -385.05325 -0.013264823 -0.017606617 -0.019425129 -0.002762724 -385.05325 0 798400 -385.05325 -385.05325 2.8586895e-05 -0.0021004818 -0.0036943648 0.0058806073 -385.05325 0 798500 -385.05325 -385.05325 6.46655e-05 5.5392279e-06 -4.8412695e-05 0.00023686997 -385.05325 0 798600 -385.05325 -385.05325 3.4684851e-09 2.221674e-08 6.8453627e-09 -1.8656648e-08 -385.05325 0 798604 -385.05325 -385.05325 -1.730355e-07 1.4535328e-07 -4.9362016e-07 -1.7083963e-07 -385.05325 0 Loop time of 1.47838 on 1 procs for 916 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 = -385.053110608 -385.053245739 -385.053245739 Force two-norm initial, final = 0.23518 4.59458e-10 Force max component initial, final = 0.170833 3.80628e-10 Final line search alpha, max atom move = 1 3.80628e-10 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2693 | 1.2693 | 1.2693 | 0.0 | 85.86 Neigh | 0.0040538 | 0.0040538 | 0.0040538 | 0.0 | 0.27 Comm | 0.046462 | 0.046462 | 0.046462 | 0.0 | 3.14 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.07 Other | | 0.1574 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 798604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798604 -385.0311 -385.0311 139.79157 190.99667 -129.39463 357.77268 -385.0311 0 798700 -385.03184 -385.03184 3.0834449 1.9788035 5.5445053 1.7270258 -385.03184 0 798800 -385.03185 -385.03185 0.007805378 0.96915316 -0.83753075 -0.10820628 -385.03185 0 798900 -385.03185 -385.03185 -0.064492835 0.0027228079 -0.57099724 0.37479592 -385.03185 0 799000 -385.03185 -385.03185 0.039228393 0.46274081 -0.18184192 -0.16321372 -385.03185 0 799100 -385.03185 -385.03185 -0.010449904 -0.010645271 -0.013398316 -0.0073061267 -385.03185 0 799200 -385.03185 -385.03185 -0.0092353349 -0.014032292 -0.0036230521 -0.010050661 -385.03185 0 799300 -385.03185 -385.03185 -0.00013985394 -0.00031344652 -0.00013817073 3.2055434e-05 -385.03185 0 799400 -385.03185 -385.03185 1.8614837e-09 1.8629752e-11 3.9589957e-08 -3.4024135e-08 -385.03185 0 799498 -385.03185 -385.03185 -2.816527e-08 -3.7608178e-08 -2.9937175e-08 -1.6950459e-08 -385.03185 0 Loop time of 1.21249 on 1 procs for 894 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 = -385.031103419 -385.031849209 -385.031849209 Force two-norm initial, final = 0.339722 4.13591e-11 Force max component initial, final = 0.275811 2.89937e-11 Final line search alpha, max atom move = 1 2.89937e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0296 | 1.0296 | 1.0296 | 0.0 | 84.92 Neigh | 0.018619 | 0.018619 | 0.018619 | 0.0 | 1.54 Comm | 0.057541 | 0.057541 | 0.057541 | 0.0 | 4.75 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.07 Other | | 0.1057 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 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 : 799498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799498 -384.99364 -384.99364 204.2366 137.49095 -90.361492 565.58033 -384.99364 0 799500 -384.99378 -384.99378 -4.9379769 24.855311 63.094817 -102.76406 -384.99378 0 799600 -384.99551 -384.99551 5.1295175 7.6697838 4.1302038 3.588565 -384.99551 0 799700 -384.99552 -384.99552 3.6270544 5.6679394 4.6409726 0.5722511 -384.99552 0 799800 -384.99552 -384.99552 0.62687408 1.5204358 0.18808563 0.17210084 -384.99552 0 799900 -384.99552 -384.99552 -0.41343631 -0.62734882 -0.070657476 -0.54230264 -384.99552 0 800000 -384.99552 -384.99552 -0.027541204 -0.003051366 -0.078705206 -0.0008670402 -384.99552 0 800080 -384.99552 -384.99552 -0.036321282 -0.07422348 0.0079051589 -0.042645526 -384.99552 0 Loop time of 0.873926 on 1 procs for 582 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 = -384.993639863 -384.995519094 -384.995519094 Force two-norm initial, final = 0.476119 6.72529e-05 Force max component initial, final = 0.436075 5.72419e-05 Final line search alpha, max atom move = 1 5.72419e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74254 | 0.74254 | 0.74254 | 0.0 | 84.97 Neigh | 0.032071 | 0.032071 | 0.032071 | 0.0 | 3.67 Comm | 0.046553 | 0.046553 | 0.046553 | 0.0 | 5.33 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.06 Other | | 0.05209 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800080 -384.94438 -384.94438 244.51572 71.115742 -54.512433 716.94385 -384.94438 0 800100 -384.94713 -384.94713 -15.63891 -36.455336 24.381413 -34.842806 -384.94713 0 800200 -384.94737 -384.94737 -6.0680921 -2.7861154 -9.6925863 -5.7255746 -384.94737 0 800300 -384.94738 -384.94738 0.30258909 0.33467147 0.38373326 0.18936254 -384.94738 0 800400 -384.94738 -384.94738 0.057678924 -0.23393528 0.132389 0.27458305 -384.94738 0 800500 -384.94738 -384.94738 -0.039094011 -0.0475481 -0.034666042 -0.035067891 -384.94738 0 800600 -384.94738 -384.94738 0.00030106737 0.0008763321 -3.771677e-05 6.4586779e-05 -384.94738 0 800700 -384.94738 -384.94738 -1.9653881e-05 -1.7036046e-05 -3.8289285e-05 -3.6363103e-06 -384.94738 0 800800 -384.94738 -384.94738 -1.2865205e-07 -5.4421115e-08 -2.0398435e-08 -3.1113661e-07 -384.94738 0 800886 -384.94738 -384.94738 -1.3490752e-08 -2.0994439e-08 -2.1464546e-08 1.9867298e-09 -384.94738 0 Loop time of 1.79185 on 1 procs for 806 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 = -384.944377045 -384.947375124 -384.947375124 Force two-norm initial, final = 0.587674 2.45678e-11 Force max component initial, final = 0.552902 1.6559e-11 Final line search alpha, max atom move = 1 1.6559e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5455 | 1.5455 | 1.5455 | 0.0 | 86.25 Neigh | 0.043719 | 0.043719 | 0.043719 | 0.0 | 2.44 Comm | 0.028524 | 0.028524 | 0.028524 | 0.0 | 1.59 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.05 Other | | 0.173 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800886 -384.88756 -384.88756 260.95422 2.8597441 -26.740157 806.74308 -384.88756 0 800900 -384.89088 -384.89088 -228.99014 -362.28527 -77.452911 -247.23223 -384.89088 0 801000 -384.89139 -384.89139 -3.5400614 -16.0925 1.9894347 3.4828813 -384.89139 0 801100 -384.89139 -384.89139 2.8625732 2.7960012 2.9780386 2.8136799 -384.89139 0 801200 -384.89139 -384.89139 -0.047939674 -0.1731732 -0.038592513 0.067946695 -384.89139 0 801300 -384.89139 -384.89139 0.00039962105 -0.00113018 0.017701914 -0.015372871 -384.89139 0 801400 -384.89139 -384.89139 0.027637182 0.026172557 0.028426499 0.028312491 -384.89139 0 801500 -384.89139 -384.89139 0.0021799866 0.0051287678 0.0020273467 -0.00061615486 -384.89139 0 801600 -384.89139 -384.89139 0.00010931698 0.00011489134 0.00010692191 0.00010613769 -384.89139 0 801700 -384.89139 -384.89139 -9.3475822e-07 -1.1887642e-06 -6.7987434e-07 -9.3563615e-07 -384.89139 0 801727 -384.89139 -384.89139 -9.6280941e-08 -5.1515552e-08 -8.0243954e-08 -1.5708332e-07 -384.89139 0 Loop time of 1.78178 on 1 procs for 841 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 = -384.887558744 -384.891391423 -384.891391423 Force two-norm initial, final = 0.659172 1.4188e-10 Force max component initial, final = 0.622313 1.21145e-10 Final line search alpha, max atom move = 1 1.21145e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4946 | 1.4946 | 1.4946 | 0.0 | 83.88 Neigh | 0.057324 | 0.057324 | 0.057324 | 0.0 | 3.22 Comm | 0.054331 | 0.054331 | 0.054331 | 0.0 | 3.05 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.05 Other | | 0.1744 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801727 -384.82735 -384.82735 258.87277 -57.298789 -7.0287768 840.94589 -384.82735 0 801800 -384.83144 -384.83144 -8.0007835 5.7343085 -0.093573744 -29.643085 -384.83144 0 801900 -384.83149 -384.83149 -17.750295 -11.775484 -10.849126 -30.626274 -384.83149 0 802000 -384.8315 -384.8315 -3.1277958 -1.7835625 -1.5877985 -6.0120265 -384.8315 0 802100 -384.83151 -384.83151 0.23654966 0.36112199 2.2259282 -1.8774012 -384.83151 0 802200 -384.83151 -384.83151 -0.37161928 -0.78948405 0.08173092 -0.40710472 -384.83151 0 802300 -384.83151 -384.83151 -0.049098776 0.0095395296 -0.076315952 -0.080519905 -384.83151 0 802400 -384.83151 -384.83151 -0.012558343 0.00094136198 0.0023757863 -0.040992177 -384.83151 0 802500 -384.83151 -384.83151 0.0005915826 -0.0010971657 0.0003891351 0.0024827784 -384.83151 0 802600 -384.83151 -384.83151 0.00024325927 -0.00027892096 4.2726753e-05 0.00096597203 -384.83151 0 802700 -384.83151 -384.83151 1.0067873e-06 -9.4828162e-07 1.8477827e-06 2.1208609e-06 -384.83151 0 802800 -384.83151 -384.83151 -3.4353245e-09 2.5748292e-07 1.8304368e-07 -4.5083258e-07 -384.83151 0 802883 -384.83151 -384.83151 -3.2738124e-09 2.6033341e-09 -4.6349298e-09 -7.7898414e-09 -384.83151 0 Loop time of 1.35088 on 1 procs for 1156 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.827352574 -384.831506248 -384.831506248 Force two-norm initial, final = 0.689727 7.73027e-12 Force max component initial, final = 0.648874 6.00937e-12 Final line search alpha, max atom move = 1 6.00937e-12 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0655 | 1.0655 | 1.0655 | 0.0 | 78.88 Neigh | 0.13077 | 0.13077 | 0.13077 | 0.0 | 9.68 Comm | 0.042272 | 0.042272 | 0.042272 | 0.0 | 3.13 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.0011327 | 0.0011327 | 0.0011327 | 0.0 | 0.08 Other | | 0.1109 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 224 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802883 -384.76714 -384.76714 249.56132 -100.63038 2.7141939 846.60015 -384.76714 0 802900 -384.77089 -384.77089 2.3308484 10.650186 -24.583767 20.926126 -384.77089 0 803000 -384.77119 -384.77119 -36.266098 -29.502827 -30.405752 -48.889714 -384.77119 0 803100 -384.77123 -384.77123 -15.842721 -11.096608 -10.636643 -25.794913 -384.77123 0 803200 -384.77125 -384.77125 -4.0318158 -2.4423679 -2.1673452 -7.4857341 -384.77125 0 803300 -384.77125 -384.77125 -6.1245281 2.0228196 -5.5015762 -14.894828 -384.77125 0 803400 -384.77125 -384.77125 -0.11042296 -0.087372241 -0.087783944 -0.1561127 -384.77125 0 803500 -384.77125 -384.77125 -0.051232181 -0.030654758 -0.093785865 -0.029255919 -384.77125 0 803600 -384.77125 -384.77125 -0.43690709 -0.37639839 -0.5551525 -0.37917037 -384.77125 0 803700 -384.77125 -384.77125 -0.00039498107 0.0011822162 0.0017571993 -0.0041243587 -384.77125 0 803800 -384.77125 -384.77125 -0.00052596505 0.00054720461 0.00017398271 -0.0022990825 -384.77125 0 803900 -384.77125 -384.77125 -2.247555e-06 -7.7249274e-06 -6.8598943e-06 7.8421567e-06 -384.77125 0 804000 -384.77125 -384.77125 3.1468378e-08 1.4755276e-08 4.5963266e-08 3.3686592e-08 -384.77125 0 804051 -384.77125 -384.77125 -8.8283411e-09 -7.3689781e-09 -6.6870762e-09 -1.2428969e-08 -384.77125 0 Loop time of 1.47818 on 1 procs for 1168 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 = -384.767142293 -384.771250371 -384.771250371 Force two-norm initial, final = 0.697164 1.37792e-11 Force max component initial, final = 0.653417 9.59095e-12 Final line search alpha, max atom move = 1 9.59095e-12 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0986 | 1.0986 | 1.0986 | 0.0 | 74.32 Neigh | 0.18208 | 0.18208 | 0.18208 | 0.0 | 12.32 Comm | 0.042973 | 0.042973 | 0.042973 | 0.0 | 2.91 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.02 Modify | 0.0011995 | 0.0011995 | 0.0011995 | 0.0 | 0.08 Other | | 0.1531 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 274 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804051 -384.70985 -384.70985 232.99442 -128.05996 2.1716829 824.87154 -384.70985 0 804100 -384.71349 -384.71349 31.113083 13.818301 43.341783 36.179165 -384.71349 0 804200 -384.71362 -384.71362 -4.9014302 -5.0480399 5.9783203 -15.634571 -384.71362 0 804300 -384.71362 -384.71362 -2.2431575 -0.67403437 -0.71137874 -5.3440595 -384.71362 0 804400 -384.71362 -384.71362 -1.2096035 -0.71202437 -0.71446044 -2.2023257 -384.71362 0 804500 -384.71362 -384.71362 -0.3643497 0.1748173 -0.56703325 -0.70083315 -384.71362 0 804600 -384.71362 -384.71362 -0.064979745 -0.044276412 -0.025145506 -0.12551732 -384.71362 0 804700 -384.71362 -384.71362 -0.08778631 -0.030395615 -0.29422728 0.06126396 -384.71362 0 804800 -384.71362 -384.71362 -0.0063741584 -0.022917756 -0.017545669 0.021340949 -384.71362 0 804900 -384.71362 -384.71362 -0.002355958 -0.0022090439 -0.0031569083 -0.0017019217 -384.71362 0 805000 -384.71362 -384.71362 -0.00014920034 -0.00022918473 -0.00021044551 -7.970772e-06 -384.71362 0 805100 -384.71362 -384.71362 -3.0566043e-05 -0.00012650332 0.00014592462 -0.00011111942 -384.71362 0 805105 -384.71362 -384.71362 3.8758002e-05 2.0952775e-05 4.0372231e-06 9.1284006e-05 -384.71362 0 Loop time of 1.80876 on 1 procs for 1054 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 = -384.709845956 -384.713622337 -384.713622337 Force two-norm initial, final = 0.680959 1.23415e-07 Force max component initial, final = 0.636824 7.04602e-08 Final line search alpha, max atom move = 1 7.04602e-08 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4945 | 1.4945 | 1.4945 | 0.0 | 82.63 Neigh | 0.085798 | 0.085798 | 0.085798 | 0.0 | 4.74 Comm | 0.09391 | 0.09391 | 0.09391 | 0.0 | 5.19 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0012257 | 0.0012257 | 0.0012257 | 0.0 | 0.07 Other | | 0.1331 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805105 -384.69984 -384.69984 69.024241 28.227019 -43.530376 222.37608 -384.69984 0 805200 -384.70006 -384.70006 2.306029 6.9801001 -2.622836 2.560823 -384.70006 0 805300 -384.70006 -384.70006 0.54992571 1.8756898 0.52906046 -0.75497312 -384.70006 0 805400 -384.70006 -384.70006 0.076025023 -0.012300982 0.063866846 0.17650921 -384.70006 0 805500 -384.70006 -384.70006 -0.042328927 0.059145028 -0.011216014 -0.1749158 -384.70006 0 805600 -384.70006 -384.70006 -0.0015265274 -0.0024220351 -0.0011011897 -0.0010563574 -384.70006 0 805700 -384.70006 -384.70006 -0.00351089 -0.0084929271 0.0021718251 -0.0042115681 -384.70006 0 805800 -384.70006 -384.70006 -0.0023291699 -0.0027384885 -0.00087275264 -0.0033762685 -384.70006 0 805900 -384.70006 -384.70006 -8.682555e-07 -1.2235871e-06 -3.4072232e-07 -1.040457e-06 -384.70006 0 805936 -384.70006 -384.70006 9.7030935e-07 7.0382453e-07 7.6993871e-07 1.4371648e-06 -384.70006 0 Loop time of 1.37597 on 1 procs for 831 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 = -384.699837014 -384.700063984 -384.700063984 Force two-norm initial, final = 0.182628 1.4128e-09 Force max component initial, final = 0.171726 1.10977e-09 Final line search alpha, max atom move = 1 1.10977e-09 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2204 | 1.2204 | 1.2204 | 0.0 | 88.69 Neigh | 0.007215 | 0.007215 | 0.007215 | 0.0 | 0.52 Comm | 0.037628 | 0.037628 | 0.037628 | 0.0 | 2.73 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.07 Other | | 0.1097 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 805936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805936 -384.64385 -384.64385 232.90455 -111.74295 8.4105154 802.04609 -384.64385 0 806000 -384.64717 -384.64717 1.8710457 -35.474032 -20.551995 61.639163 -384.64717 0 806100 -384.64723 -384.64723 15.880748 3.6547268 3.4860523 40.501464 -384.64723 0 806200 -384.64724 -384.64724 3.0570558 0.76870368 0.64872319 7.7537406 -384.64724 0 806300 -384.64725 -384.64725 -0.20054038 -0.89103595 -0.87252894 1.1619437 -384.64725 0 806400 -384.64725 -384.64725 -0.36834308 -0.34980038 0.19754619 -0.95277505 -384.64725 0 806500 -384.64725 -384.64725 -0.048183687 -0.079217845 0.0069504514 -0.072283667 -384.64725 0 806600 -384.64725 -384.64725 -0.022705842 -0.033251693 -0.0014027063 -0.033463128 -384.64725 0 806700 -384.64725 -384.64725 -0.10950287 -0.098729428 -0.12740997 -0.10236921 -384.64725 0 806800 -384.64725 -384.64725 -0.01608866 -0.030637608 0.014985924 -0.032614295 -384.64725 0 806900 -384.64725 -384.64725 0.00061040433 0.0028349915 0.00017823826 -0.0011820167 -384.64725 0 807000 -384.64725 -384.64725 -0.0014473828 -0.00071211267 -0.00031165174 -0.0033183841 -384.64725 0 807100 -384.64725 -384.64725 9.972248e-07 1.2432042e-06 9.9011927e-07 7.5835098e-07 -384.64725 0 807200 -384.64725 -384.64725 -7.3326627e-08 -8.5699851e-08 -9.1475644e-08 -4.2804386e-08 -384.64725 0 807221 -384.64725 -384.64725 9.1444054e-10 5.3261027e-09 3.3230463e-09 -5.9058274e-09 -384.64725 0 Loop time of 1.61507 on 1 procs for 1285 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 = -384.64385086 -384.647245646 -384.647245646 Force two-norm initial, final = 0.658293 1.19684e-11 Force max component initial, final = 0.61942 4.56036e-12 Final line search alpha, max atom move = 1 4.56036e-12 Iterations, force evaluations = 1285 2570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2964 | 1.2964 | 1.2964 | 0.0 | 80.27 Neigh | 0.13977 | 0.13977 | 0.13977 | 0.0 | 8.65 Comm | 0.045408 | 0.045408 | 0.045408 | 0.0 | 2.81 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.02 Modify | 0.0013158 | 0.0013158 | 0.0013158 | 0.0 | 0.08 Other | | 0.1319 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 194 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807221 -384.59868 -384.59868 213.06651 -93.759978 11.418607 721.54089 -384.59868 0 807300 -384.60133 -384.60133 5.3243416 1.4384365 6.4509426 8.0836457 -384.60133 0 807400 -384.60134 -384.60134 4.8442563 7.5749969 7.7518445 -0.79407251 -384.60134 0 807500 -384.60134 -384.60134 2.2282312 2.9781146 3.0291104 0.67746854 -384.60134 0 807600 -384.60134 -384.60134 0.12240547 0.11768233 -0.4844735 0.73400759 -384.60134 0 807700 -384.60134 -384.60134 -0.030833633 -0.16489291 0.045376526 0.027015481 -384.60134 0 807800 -384.60134 -384.60134 -0.00047282992 -0.026366346 0.089971921 -0.065024065 -384.60134 0 807900 -384.60134 -384.60134 -0.0059111342 0.001685556 -0.05548522 0.036066262 -384.60134 0 808000 -384.60134 -384.60134 0.02925201 0.021443091 0.029296717 0.037016222 -384.60134 0 808100 -384.60134 -384.60134 0.0022411883 0.0026236531 0.002444947 0.0016549647 -384.60134 0 808200 -384.60134 -384.60134 2.3092782e-05 -2.594579e-05 0.0001204511 -2.5226967e-05 -384.60134 0 808300 -384.60134 -384.60134 -1.6508606e-05 -1.6813304e-05 -1.6748132e-05 -1.5964383e-05 -384.60134 0 808341 -384.60134 -384.60134 -4.7845305e-08 1.4292896e-08 -1.4988574e-07 -7.9430659e-09 -384.60134 0 Loop time of 1.4679 on 1 procs for 1120 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 = -384.598680319 -384.601340727 -384.601340727 Force two-norm initial, final = 0.590279 1.74282e-10 Force max component initial, final = 0.557404 1.15817e-10 Final line search alpha, max atom move = 1 1.15817e-10 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2463 | 1.2463 | 1.2463 | 0.0 | 84.90 Neigh | 0.027483 | 0.027483 | 0.027483 | 0.0 | 1.87 Comm | 0.056709 | 0.056709 | 0.056709 | 0.0 | 3.86 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 0.07 Other | | 0.1362 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808341 -384.56087 -384.56087 187.53634 -71.518807 11.394537 622.73328 -384.56087 0 808400 -384.56277 -384.56277 10.179622 -2.9082775 -2.7355175 36.182662 -384.56277 0 808500 -384.56282 -384.56282 4.9231432 7.0681522 7.5754535 0.12582393 -384.56282 0 808600 -384.56282 -384.56282 1.6286292 2.1974922 2.5295088 0.15888651 -384.56282 0 808700 -384.56282 -384.56282 -0.39498596 -0.58394098 -0.85484393 0.25382701 -384.56282 0 808800 -384.56282 -384.56282 -0.17372061 -0.17702755 -0.081825839 -0.26230843 -384.56282 0 808900 -384.56282 -384.56282 0.016125224 -0.013234112 -0.011784949 0.073394734 -384.56282 0 809000 -384.56282 -384.56282 -0.0093377968 -0.0007421887 -0.010439414 -0.016831788 -384.56282 0 809100 -384.56282 -384.56282 -3.8625767e-05 9.4169726e-05 7.4986328e-05 -0.00028503335 -384.56282 0 809200 -384.56282 -384.56282 -2.4262832e-05 -8.6858428e-06 -1.8159933e-05 -4.5942719e-05 -384.56282 0 809300 -384.56282 -384.56282 -1.2814128e-08 -4.3805801e-08 2.3415572e-08 -1.8052156e-08 -384.56282 0 809391 -384.56282 -384.56282 1.9817248e-10 6.3084206e-09 -8.2372148e-09 2.5233117e-09 -384.56282 0 Loop time of 1.40837 on 1 procs for 1050 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 = -384.560868152 -384.562821368 -384.562821368 Force two-norm initial, final = 0.508142 1.07357e-11 Force max component initial, final = 0.481201 6.36645e-12 Final line search alpha, max atom move = 1 6.36645e-12 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2177 | 1.2177 | 1.2177 | 0.0 | 86.46 Neigh | 0.045614 | 0.045614 | 0.045614 | 0.0 | 3.24 Comm | 0.046547 | 0.046547 | 0.046547 | 0.0 | 3.31 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.08 Other | | 0.0972 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809391 -384.53032 -384.53032 155.38504 -49.420702 13.838989 501.73683 -384.53032 0 809400 -384.53135 -384.53135 -81.597612 -204.59546 59.447917 -99.645296 -384.53135 0 809500 -384.53156 -384.53156 -9.0239538 -10.070702 -9.4745203 -7.5266391 -384.53156 0 809600 -384.53156 -384.53156 -0.45487717 -0.58200037 0.034742665 -0.81737379 -384.53156 0 809700 -384.53156 -384.53156 -0.065769386 -0.18513439 -0.03821103 0.026037265 -384.53156 0 809800 -384.53156 -384.53156 -0.078344524 -0.073269957 -0.11132806 -0.050435559 -384.53156 0 809900 -384.53156 -384.53156 0.01449971 0.0084498702 0.012130986 0.022918275 -384.53156 0 810000 -384.53156 -384.53156 0.0019682262 0.010190205 0.024290521 -0.028576048 -384.53156 0 810100 -384.53156 -384.53156 0.010606155 0.01512679 0.0096226111 0.0070690628 -384.53156 0 810137 -384.53156 -384.53156 5.6597603e-05 -8.3288055e-05 -0.00049437963 0.00074746049 -384.53156 0 Loop time of 1.03976 on 1 procs for 746 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.530320709 -384.53156321 -384.53156321 Force two-norm initial, final = 0.408502 1.5657e-06 Force max component initial, final = 0.387792 5.77672e-07 Final line search alpha, max atom move = 1 5.77672e-07 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87358 | 0.87358 | 0.87358 | 0.0 | 84.02 Neigh | 0.034801 | 0.034801 | 0.034801 | 0.0 | 3.35 Comm | 0.033949 | 0.033949 | 0.033949 | 0.0 | 3.27 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.08 Other | | 0.09651 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810137 -384.50694 -384.50694 115.48182 -39.25123 10.834443 374.86226 -384.50694 0 810200 -384.50762 -384.50762 15.308335 3.0475215 6.2215546 36.655929 -384.50762 0 810300 -384.50764 -384.50764 2.552839 -0.24188678 0.18718861 7.713215 -384.50764 0 810400 -384.50764 -384.50764 0.27928766 -0.16475551 -0.086097802 1.0887163 -384.50764 0 810500 -384.50764 -384.50764 0.10975967 0.25402568 -0.047038904 0.12229224 -384.50764 0 810600 -384.50764 -384.50764 0.0088707912 -0.063821688 0.0062338804 0.084200181 -384.50764 0 810700 -384.50764 -384.50764 -0.015395174 -0.024259704 -0.030190531 0.0082647139 -384.50764 0 810800 -384.50764 -384.50764 -0.0022424534 0.008892231 0.00069922139 -0.016318813 -384.50764 0 810900 -384.50764 -384.50764 -0.00044996406 -0.00046446952 -0.00059682925 -0.00028859342 -384.50764 0 811000 -384.50764 -384.50764 9.7200765e-05 4.6199576e-05 8.3019768e-05 0.00016238295 -384.50764 0 811100 -384.50764 -384.50764 -5.2266146e-07 -3.6605583e-07 -5.9307919e-07 -6.0884935e-07 -384.50764 0 811200 -384.50764 -384.50764 -6.6615394e-09 2.2937317e-09 -3.7043222e-08 1.4764872e-08 -384.50764 0 811223 -384.50764 -384.50764 2.8580771e-08 -7.1830381e-09 3.1645918e-08 6.1279432e-08 -384.50764 0 Loop time of 1.2856 on 1 procs for 1086 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 = -384.506938182 -384.507639917 -384.507639917 Force two-norm initial, final = 0.305222 5.63997e-11 Force max component initial, final = 0.289786 4.73699e-11 Final line search alpha, max atom move = 1 4.73699e-11 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.08 | 1.08 | 1.08 | 0.0 | 84.01 Neigh | 0.052881 | 0.052881 | 0.052881 | 0.0 | 4.11 Comm | 0.034383 | 0.034383 | 0.034383 | 0.0 | 2.67 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.08 Other | | 0.117 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 110 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811223 -384.4913 -384.4913 74.016874 -29.685721 7.2323325 244.50401 -384.4913 0 811300 -384.49159 -384.49159 -6.8829842 -1.3776333 -3.6402504 -15.631069 -384.49159 0 811400 -384.4916 -384.4916 -1.7079181 0.57226991 -0.10267834 -5.5933459 -384.4916 0 811500 -384.4916 -384.4916 -0.32646522 -0.63182134 -0.52513727 0.17756294 -384.4916 0 811600 -384.4916 -384.4916 0.034553132 0.053463502 0.019447759 0.030748136 -384.4916 0 811700 -384.4916 -384.4916 0.19306312 0.30051324 0.17428097 0.10439515 -384.4916 0 811800 -384.4916 -384.4916 -0.032830714 0.013394844 -0.10001633 -0.011870656 -384.4916 0 811810 -384.4916 -384.4916 0.025409482 0.095205093 0.025140151 -0.044116797 -384.4916 0 Loop time of 0.872256 on 1 procs for 587 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 = -384.491301933 -384.4916 -384.4916 Force two-norm initial, final = 0.19919 9.30606e-05 Force max component initial, final = 0.189042 7.36191e-05 Final line search alpha, max atom move = 1 7.36191e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72624 | 0.72624 | 0.72624 | 0.0 | 83.26 Neigh | 0.063531 | 0.063531 | 0.063531 | 0.0 | 7.28 Comm | 0.020501 | 0.020501 | 0.020501 | 0.0 | 2.35 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.08 Other | | 0.06121 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 50 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 : 811810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811810 -384.48419 -384.48419 36.522576 -7.8555451 -0.66299989 118.08627 -384.48419 0 811900 -384.48426 -384.48426 -2.0291743 -0.26143823 -0.19655771 -5.6295268 -384.48426 0 812000 -384.48426 -384.48426 -0.80404203 -0.76878345 -0.76139824 -0.8819444 -384.48426 0 812100 -384.48426 -384.48426 0.18920956 0.29672303 0.77484492 -0.50393925 -384.48426 0 812200 -384.48426 -384.48426 0.636685 0.84078808 0.48616175 0.58310517 -384.48426 0 812300 -384.48426 -384.48426 -0.056470416 -0.028078977 -0.08733656 -0.053995711 -384.48426 0 812400 -384.48426 -384.48426 -0.084135276 -0.098770387 -0.045135169 -0.10850027 -384.48426 0 812500 -384.48426 -384.48426 -0.036376768 -0.019143389 -0.015803744 -0.07418317 -384.48426 0 812600 -384.48426 -384.48426 -0.0099100324 -0.001807176 0.0063219364 -0.034244858 -384.48426 0 812700 -384.48426 -384.48426 -0.00053324037 -0.020759887 -0.027567829 0.046727995 -384.48426 0 812793 -384.48426 -384.48426 0.004749255 0.0034279516 0.0067335357 0.0040862777 -384.48426 0 Loop time of 1.17821 on 1 procs for 983 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.484191486 -384.484260434 -384.484260434 Force two-norm initial, final = 0.0953859 7.80029e-06 Force max component initial, final = 0.0913095 5.20694e-06 Final line search alpha, max atom move = 1 5.20694e-06 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0169 | 1.0169 | 1.0169 | 0.0 | 86.31 Neigh | 0.011638 | 0.011638 | 0.011638 | 0.0 | 0.99 Comm | 0.032545 | 0.032545 | 0.032545 | 0.0 | 2.76 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.09 Other | | 0.1158 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 812793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812793 -384.4861 -384.4861 2.3857484 24.999502 -11.579971 -6.2622864 -384.4861 0 812800 -384.48611 -384.48611 3.3115203 2.0149311 -0.21486788 8.1344978 -384.48611 0 812900 -384.48611 -384.48611 0.040809516 0.20582582 0.35262555 -0.43602282 -384.48611 0 813000 -384.48611 -384.48611 0.027308477 0.015855048 -0.032984518 0.099054902 -384.48611 0 813100 -384.48611 -384.48611 0.050563872 -0.056482697 0.075585822 0.13258849 -384.48611 0 813159 -384.48611 -384.48611 -0.00024093882 0.0026902663 -0.0030727186 -0.00034036414 -384.48611 0 Loop time of 0.521358 on 1 procs for 366 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 = -384.486101463 -384.486109489 -384.486109489 Force two-norm initial, final = 0.0242406 6.18935e-06 Force max component initial, final = 0.0193316 2.37612e-06 Final line search alpha, max atom move = 1 2.37612e-06 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45488 | 0.45488 | 0.45488 | 0.0 | 87.25 Neigh | 0.0050752 | 0.0050752 | 0.0050752 | 0.0 | 0.97 Comm | 0.011294 | 0.011294 | 0.011294 | 0.0 | 2.17 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.02 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.07 Other | | 0.04964 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 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 : 813159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813159 -384.49678 -384.49678 -38.896785 46.312284 -21.741371 -141.26127 -384.49678 0 813200 -384.4969 -384.4969 -7.8899408 -2.9532131 -4.7512541 -15.965355 -384.4969 0 813300 -384.4969 -384.4969 2.3579754 0.31887562 0.21859243 6.5364582 -384.4969 0 813400 -384.4969 -384.4969 0.69567341 0.67147903 0.38871441 1.0268268 -384.4969 0 813500 -384.4969 -384.4969 0.30728475 0.40165853 0.52880441 -0.0086087006 -384.4969 0 813600 -384.4969 -384.4969 0.01877538 0.018844564 0.017584317 0.019897258 -384.4969 0 813700 -384.4969 -384.4969 0.016024715 0.0039881224 0.022396123 0.0216899 -384.4969 0 813800 -384.4969 -384.4969 -0.00033007373 -0.0011414312 -0.001570971 0.0017221811 -384.4969 0 813890 -384.4969 -384.4969 2.5436547e-08 7.8867481e-08 7.8424757e-08 -8.0982596e-08 -384.4969 0 Loop time of 0.963287 on 1 procs for 731 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 = -384.496781142 -384.496899793 -384.496899793 Force two-norm initial, final = 0.122165 8.24558e-09 Force max component initial, final = 0.109235 1.49151e-09 Final line search alpha, max atom move = 1 1.49151e-09 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8249 | 0.8249 | 0.8249 | 0.0 | 85.63 Neigh | 0.02027 | 0.02027 | 0.02027 | 0.0 | 2.10 Comm | 0.024333 | 0.024333 | 0.024333 | 0.0 | 2.53 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.08 Other | | 0.09283 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 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 : 813890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813890 -384.51544 -384.51544 -85.592183 46.664033 -25.529331 -277.91125 -384.51544 0 813900 -384.51577 -384.51577 64.980196 16.985575 16.689384 161.26563 -384.51577 0 814000 -384.51586 -384.51586 1.2670435 -5.5406648 9.494181 -0.15238573 -384.51586 0 814100 -384.51587 -384.51587 0.13532656 0.50362981 0.051992791 -0.1496429 -384.51587 0 814200 -384.51587 -384.51587 0.088582333 -0.23325435 -0.15512653 0.65412788 -384.51587 0 814300 -384.51587 -384.51587 0.056685875 0.078496345 0.069205668 0.022355612 -384.51587 0 814400 -384.51587 -384.51587 0.057375547 0.043433707 0.062826341 0.065866592 -384.51587 0 814500 -384.51587 -384.51587 -0.0034885731 -0.0028440882 0.0082402241 -0.015861855 -384.51587 0 814600 -384.51587 -384.51587 -0.00012119782 0.013009697 -0.014960314 0.0015870235 -384.51587 0 814659 -384.51587 -384.51587 9.5649916e-07 -0.00010141792 0.00013101342 -2.6725999e-05 -384.51587 0 Loop time of 0.987983 on 1 procs for 769 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 = -384.515442534 -384.515868101 -384.515868101 Force two-norm initial, final = 0.229039 1.42717e-07 Force max component initial, final = 0.214893 1.01296e-07 Final line search alpha, max atom move = 1 1.01296e-07 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83459 | 0.83459 | 0.83459 | 0.0 | 84.47 Neigh | 0.033353 | 0.033353 | 0.033353 | 0.0 | 3.38 Comm | 0.026892 | 0.026892 | 0.026892 | 0.0 | 2.72 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.09 Other | | 0.0921 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 60 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814659 -384.54149 -384.54149 -135.58647 39.652127 -25.790479 -420.62107 -384.54149 0 814700 -384.54235 -384.54235 3.1876529 32.920136 -40.654917 17.29774 -384.54235 0 814800 -384.54241 -384.54241 -1.6479363 -3.7748738 -1.8167187 0.64778358 -384.54241 0 814900 -384.54242 -384.54242 1.934127 -0.76318631 0.58374221 5.9818252 -384.54242 0 815000 -384.54242 -384.54242 -0.45632775 -0.49806962 -0.080641873 -0.79027177 -384.54242 0 815100 -384.54242 -384.54242 0.15475574 0.041806956 0.15750986 0.26495039 -384.54242 0 815200 -384.54242 -384.54242 0.063319508 0.096429451 0.039975522 0.053553551 -384.54242 0 815279 -384.54242 -384.54242 -0.049149244 -0.073924498 -0.055270449 -0.018252784 -384.54242 0 Loop time of 0.823966 on 1 procs for 620 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.541493012 -384.542415657 -384.542415657 Force two-norm initial, final = 0.34143 9.91084e-05 Force max component initial, final = 0.325204 5.71404e-05 Final line search alpha, max atom move = 1 5.71404e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66925 | 0.66925 | 0.66925 | 0.0 | 81.22 Neigh | 0.054946 | 0.054946 | 0.054946 | 0.0 | 6.67 Comm | 0.022948 | 0.022948 | 0.022948 | 0.0 | 2.79 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.08 Other | | 0.07604 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815279 -384.57502 -384.57502 -179.75204 42.500958 -24.482447 -557.27465 -384.57502 0 815300 -384.57642 -384.57642 -32.929486 -186.13239 12.98749 74.35644 -384.57642 0 815400 -384.57658 -384.57658 -13.364792 -16.635627 -21.894335 -1.564415 -384.57658 0 815500 -384.57659 -384.57659 -5.3254032 -7.0881188 -7.9802389 -0.90785171 -384.57659 0 815600 -384.57659 -384.57659 -0.49975636 -0.70029473 -0.79781915 -0.0011552063 -384.57659 0 815700 -384.57659 -384.57659 -0.069674651 -0.23831478 0.081646661 -0.052355832 -384.57659 0 815800 -384.57659 -384.57659 0.088234828 0.12915423 0.13422498 0.0013252746 -384.57659 0 815900 -384.57659 -384.57659 0.11399749 0.19846274 0.028928919 0.11460081 -384.57659 0 816000 -384.57659 -384.57659 0.13181876 0.066431596 0.19860888 0.13041582 -384.57659 0 816100 -384.57659 -384.57659 0.0025184002 0.0059695099 0.0007128033 0.00087288724 -384.57659 0 816200 -384.57659 -384.57659 1.0009791e-05 -3.8993578e-05 -1.4603866e-05 8.3626818e-05 -384.57659 0 816300 -384.57659 -384.57659 2.8275878e-07 3.168705e-07 6.9221978e-07 -1.6081395e-07 -384.57659 0 816326 -384.57659 -384.57659 3.9739701e-08 4.8442515e-08 2.256015e-08 4.821644e-08 -384.57659 0 Loop time of 1.4966 on 1 procs for 1047 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.575018965 -384.576594725 -384.576594725 Force two-norm initial, final = 0.45033 5.75575e-11 Force max component initial, final = 0.430778 3.74344e-11 Final line search alpha, max atom move = 1 3.74344e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2352 | 1.2352 | 1.2352 | 0.0 | 82.53 Neigh | 0.10024 | 0.10024 | 0.10024 | 0.0 | 6.70 Comm | 0.04644 | 0.04644 | 0.04644 | 0.0 | 3.10 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 0.08 Other | | 0.1134 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 115 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816326 -384.61658 -384.61658 -216.02821 54.070791 -24.604716 -677.55069 -384.61658 0 816400 -384.61889 -384.61889 1.4853886 18.527023 -0.2833131 -13.787544 -384.61889 0 816500 -384.61892 -384.61892 -11.746578 -21.099113 -16.542129 2.4015086 -384.61892 0 816600 -384.61893 -384.61893 -5.1071554 -7.7364848 -7.0969583 -0.48802316 -384.61893 0 816700 -384.61893 -384.61893 0.24380798 0.085306252 0.46655743 0.17956024 -384.61893 0 816800 -384.61893 -384.61893 0.78247747 1.2123318 0.3235457 0.81155486 -384.61893 0 816900 -384.61893 -384.61893 -0.35267256 -0.35330574 -0.6247497 -0.079962239 -384.61893 0 817000 -384.61893 -384.61893 -0.0079852673 -0.0075466845 -0.019371979 0.0029628616 -384.61893 0 817100 -384.61893 -384.61893 -0.0043840471 -0.00957837 -0.01033734 0.006763569 -384.61893 0 817200 -384.61893 -384.61893 -0.001488589 0.00061650227 -0.00012767993 -0.0049545893 -384.61893 0 817300 -384.61893 -384.61893 -0.0019441439 2.7366901e-05 -0.0017784269 -0.0040813719 -384.61893 0 817400 -384.61893 -384.61893 -0.00044567827 0.009186701 -0.010496371 -2.7364592e-05 -384.61893 0 817413 -384.61893 -384.61893 3.7204147e-05 -0.0016650142 -0.0012590753 0.003035702 -384.61893 0 Loop time of 1.96631 on 1 procs for 1087 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 = -384.616583678 -384.618933461 -384.618933461 Force two-norm initial, final = 0.547223 2.92676e-06 Force max component initial, final = 0.523632 2.34634e-06 Final line search alpha, max atom move = 1 2.34634e-06 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5613 | 1.5613 | 1.5613 | 0.0 | 79.40 Neigh | 0.13204 | 0.13204 | 0.13204 | 0.0 | 6.71 Comm | 0.054059 | 0.054059 | 0.054059 | 0.0 | 2.75 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 0.06 Other | | 0.2175 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 198 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817413 -384.66658 -384.66658 -240.5841 71.637867 -21.041526 -772.34864 -384.66658 0 817500 -384.66969 -384.66969 -2.7748455 -11.475162 25.716035 -22.565409 -384.66969 0 817600 -384.66972 -384.66972 -0.75525486 -3.4614179 3.2459473 -2.0502939 -384.66972 0 817700 -384.66972 -384.66972 0.012804395 -0.061829374 -0.0075901 0.10783266 -384.66972 0 817800 -384.66972 -384.66972 0.54050064 0.58678008 0.73398024 0.3007416 -384.66972 0 817900 -384.66972 -384.66972 -0.045164873 -0.038145778 -0.068502852 -0.028845988 -384.66972 0 818000 -384.66972 -384.66972 0.0221413 -0.031394837 0.017783263 0.080035475 -384.66972 0 818100 -384.66972 -384.66972 0.034627215 0.054399483 -0.011277239 0.0607594 -384.66972 0 818200 -384.66972 -384.66972 -2.4853928e-05 -1.4782862e-05 -2.8960024e-05 -3.0818897e-05 -384.66972 0 818300 -384.66972 -384.66972 -6.2248758e-07 -2.4555294e-07 -1.8357074e-07 -1.4383391e-06 -384.66972 0 818367 -384.66972 -384.66972 -1.5004939e-08 -6.8075907e-09 -1.6569511e-08 -2.1637715e-08 -384.66972 0 Loop time of 2.2132 on 1 procs for 954 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 = -384.666583469 -384.669716005 -384.669716005 Force two-norm initial, final = 0.62522 4.77545e-11 Force max component initial, final = 0.596722 1.672e-11 Final line search alpha, max atom move = 1 1.672e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.788 | 1.788 | 1.788 | 0.0 | 80.79 Neigh | 0.090171 | 0.090171 | 0.090171 | 0.0 | 4.07 Comm | 0.094029 | 0.094029 | 0.094029 | 0.0 | 4.25 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 0.05 Other | | 0.2396 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818367 -384.72449 -384.72449 -261.02913 74.17639 -20.544701 -836.71908 -384.72449 0 818400 -384.72804 -384.72804 131.85034 157.51684 143.48984 94.544351 -384.72804 0 818500 -384.72832 -384.72832 1.8725392 -1.8874356 8.4421139 -0.93706074 -384.72832 0 818600 -384.72832 -384.72832 -1.3179551 0.61457157 -2.5086938 -2.0597431 -384.72832 0 818700 -384.72832 -384.72832 0.016073597 0.11960675 -0.060360615 -0.011025339 -384.72832 0 818800 -384.72832 -384.72832 -0.082475288 -0.081200709 -0.15564334 -0.010581813 -384.72832 0 818900 -384.72832 -384.72832 -0.0098052005 0.026639767 0.024862412 -0.080917781 -384.72832 0 819000 -384.72832 -384.72832 0.059702785 0.048067965 0.055235069 0.075805321 -384.72832 0 819100 -384.72832 -384.72832 -0.050014137 -0.005787981 -0.093482382 -0.050772048 -384.72832 0 819200 -384.72832 -384.72832 0.016698569 0.014719273 0.024904867 0.010471566 -384.72832 0 819300 -384.72832 -384.72832 0.0070809365 0.0058045131 0.0076923151 0.0077459814 -384.72832 0 819400 -384.72832 -384.72832 0.00036014673 0.00030409115 0.00054921069 0.00022713834 -384.72832 0 819500 -384.72832 -384.72832 -1.2300086e-06 -3.1087798e-05 -4.2085692e-05 6.9483464e-05 -384.72832 0 819600 -384.72832 -384.72832 -5.3872955e-08 -4.9790567e-08 -7.1674189e-08 -4.0154108e-08 -384.72832 0 819620 -384.72832 -384.72832 1.5143151e-08 -1.7415225e-09 -1.7161141e-08 6.4332117e-08 -384.72832 0 Loop time of 2.21665 on 1 procs for 1253 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.724489552 -384.728321807 -384.728321807 Force two-norm initial, final = 0.678766 6.48886e-11 Force max component initial, final = 0.646258 4.96967e-11 Final line search alpha, max atom move = 1 4.96967e-11 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7964 | 1.7964 | 1.7964 | 0.0 | 81.04 Neigh | 0.12457 | 0.12457 | 0.12457 | 0.0 | 5.62 Comm | 0.048756 | 0.048756 | 0.048756 | 0.0 | 2.20 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.0016015 | 0.0016015 | 0.0016015 | 0.0 | 0.07 Other | | 0.2451 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819620 -384.78885 -384.78885 -272.44756 64.536727 -16.292591 -865.58681 -384.78885 0 819700 -384.79308 -384.79308 38.581162 35.572468 41.602178 38.568841 -384.79308 0 819800 -384.79314 -384.79314 -1.1051259 -1.0848567 -1.6535827 -0.57693832 -384.79314 0 819900 -384.79314 -384.79314 -0.78823865 0.4979166 -1.3050706 -1.5575619 -384.79314 0 820000 -384.79314 -384.79314 -0.059106625 -0.070824945 -0.16320344 0.056708509 -384.79314 0 820100 -384.79314 -384.79314 -0.013753038 0.011590644 -0.022477963 -0.030371795 -384.79314 0 820200 -384.79314 -384.79314 -0.043279566 -0.031018278 -0.033564256 -0.065256165 -384.79314 0 820300 -384.79314 -384.79314 -0.0082675276 -0.0024642129 -0.012715315 -0.0096230545 -384.79314 0 820400 -384.79314 -384.79314 -9.0301311e-06 -5.0878127e-05 -1.8760001e-05 4.2547735e-05 -384.79314 0 820500 -384.79314 -384.79314 7.3595333e-09 1.3999496e-08 -1.8266661e-09 9.9057704e-09 -384.79314 0 820547 -384.79314 -384.79314 -2.3246502e-09 -5.5639721e-10 -3.1187622e-09 -3.2987913e-09 -384.79314 0 Loop time of 1.42884 on 1 procs for 927 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 = -384.788852613 -384.793144905 -384.793144905 Force two-norm initial, final = 0.703714 9.09099e-12 Force max component initial, final = 0.668333 2.54754e-12 Final line search alpha, max atom move = 1 2.54754e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1676 | 1.1676 | 1.1676 | 0.0 | 81.72 Neigh | 0.097976 | 0.097976 | 0.097976 | 0.0 | 6.86 Comm | 0.033792 | 0.033792 | 0.033792 | 0.0 | 2.37 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.07 Other | | 0.1282 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820547 -384.85706 -384.85706 -275.78711 43.891012 -9.9598829 -861.29245 -384.85706 0 820600 -384.86138 -384.86138 24.262968 37.166191 38.811076 -3.1883613 -384.86138 0 820700 -384.86155 -384.86155 -0.82897112 2.920966 -2.1727757 -3.2351036 -384.86155 0 820800 -384.86156 -384.86156 -0.072885472 -0.34962711 0.19738661 -0.066415915 -384.86156 0 820900 -384.86156 -384.86156 -0.57888829 -1.9782021 -0.17945636 0.4209936 -384.86156 0 821000 -384.86156 -384.86156 -0.50900825 -0.30157251 -0.10058007 -1.1248722 -384.86156 0 821100 -384.86156 -384.86156 -0.073838341 -0.031681198 -0.18709178 -0.0027420407 -384.86156 0 821200 -384.86156 -384.86156 -0.14919631 -0.28594965 0.083538662 -0.24517794 -384.86156 0 821300 -384.86156 -384.86156 -0.02241479 -0.036165176 -0.017237213 -0.013841981 -384.86156 0 821400 -384.86156 -384.86156 -0.011759553 -0.014427463 0.0039172627 -0.024768459 -384.86156 0 821500 -384.86156 -384.86156 -0.0017267131 -0.0003356976 -0.00055905239 -0.0042853892 -384.86156 0 821600 -384.86156 -384.86156 -0.0020880828 -0.0021688635 -0.0020963319 -0.0019990531 -384.86156 0 821700 -384.86156 -384.86156 9.1729921e-07 1.7412708e-06 2.6148213e-06 -1.6041945e-06 -384.86156 0 821781 -384.86156 -384.86156 5.4259796e-08 1.5970848e-07 -6.6424688e-08 6.9495592e-08 -384.86156 0 Loop time of 2.0694 on 1 procs for 1234 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 = -384.857060021 -384.861555551 -384.861555551 Force two-norm initial, final = 0.701292 1.47066e-10 Force max component initial, final = 0.664799 1.23208e-10 Final line search alpha, max atom move = 1 1.23208e-10 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7268 | 1.7268 | 1.7268 | 0.0 | 83.44 Neigh | 0.095788 | 0.095788 | 0.095788 | 0.0 | 4.63 Comm | 0.043963 | 0.043963 | 0.043963 | 0.0 | 2.12 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.01 Modify | 0.0013926 | 0.0013926 | 0.0013926 | 0.0 | 0.07 Other | | 0.2012 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821781 -384.92554 -384.92554 -263.4305 20.296078 10.763376 -821.35096 -384.92554 0 821800 -384.92941 -384.92941 36.396538 142.04283 -23.962369 -8.8908485 -384.92941 0 821900 -384.92982 -384.92982 -19.486618 -23.096988 -34.8328 -0.53006606 -384.92982 0 822000 -384.92983 -384.92983 0.76464746 0.55458347 0.85796248 0.88139643 -384.92983 0 822100 -384.92983 -384.92983 -0.40807883 -0.80574094 -0.28824027 -0.1302553 -384.92983 0 822200 -384.92983 -384.92983 -0.034488133 -0.12369158 0.029265353 -0.0090381731 -384.92983 0 822300 -384.92983 -384.92983 -0.079567107 -0.065098491 -0.13320441 -0.040398416 -384.92983 0 822400 -384.92983 -384.92983 0.0028279841 0.016060853 -0.013338079 0.0057611781 -384.92983 0 822500 -384.92983 -384.92983 0.040033906 0.054329699 0.030135401 0.035636617 -384.92983 0 822600 -384.92983 -384.92983 -0.0037793315 -0.0023805723 -0.0073698594 -0.0015875627 -384.92983 0 822700 -384.92983 -384.92983 2.3573631e-05 6.1143033e-05 6.0108171e-06 3.5670437e-06 -384.92983 0 822800 -384.92983 -384.92983 -9.1399533e-07 -9.7927334e-07 -1.0849233e-06 -6.7778939e-07 -384.92983 0 822900 -384.92983 -384.92983 3.9295357e-09 2.217715e-09 7.571597e-09 1.9992951e-09 -384.92983 0 822914 -384.92983 -384.92983 5.5640158e-09 -3.1274719e-09 2.6587888e-08 -6.768369e-09 -384.92983 0 Loop time of 1.4874 on 1 procs for 1133 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 = -384.925543785 -384.929828821 -384.929828821 Force two-norm initial, final = 0.67012 2.16061e-11 Force max component initial, final = 0.63377 2.05093e-11 Final line search alpha, max atom move = 1 2.05093e-11 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2269 | 1.2269 | 1.2269 | 0.0 | 82.49 Neigh | 0.075244 | 0.075244 | 0.075244 | 0.0 | 5.06 Comm | 0.041129 | 0.041129 | 0.041129 | 0.0 | 2.77 Output | 0.011602 | 0.011602 | 0.011602 | 0.0 | 0.78 Modify | 0.0011919 | 0.0011919 | 0.0011919 | 0.0 | 0.08 Other | | 0.1313 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822914 -384.98977 -384.98977 -236.20778 -13.102387 40.493794 -736.01475 -384.98977 0 823000 -384.99335 -384.99335 9.5735235 20.886286 -0.63377655 8.4680608 -384.99335 0 823100 -384.99337 -384.99337 -1.7043727 0.21835076 -0.4091773 -4.9222914 -384.99337 0 823200 -384.99337 -384.99337 0.87795567 -1.2517986 2.7940719 1.0915937 -384.99337 0 823300 -384.99337 -384.99337 -0.017328833 -0.099615099 -0.055597093 0.10322569 -384.99337 0 823400 -384.99337 -384.99337 -7.0366787e-05 0.00029395076 -0.0005702364 6.5185282e-05 -384.99337 0 823500 -384.99337 -384.99337 -6.8502627e-06 -8.3612909e-05 -6.0570809e-06 6.9119202e-05 -384.99337 0 823600 -384.99337 -384.99337 -3.4408922e-06 -4.6886481e-05 3.1243885e-05 5.3199194e-06 -384.99337 0 823695 -384.99337 -384.99337 1.4025471e-08 1.9654553e-08 1.7164151e-08 5.257708e-09 -384.99337 0 Loop time of 1.56593 on 1 procs for 781 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.989765935 -384.993372311 -384.993372311 Force two-norm initial, final = 0.602625 4.07978e-11 Force max component initial, final = 0.567759 1.5155e-11 Final line search alpha, max atom move = 1 1.5155e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.312 | 1.312 | 1.312 | 0.0 | 83.78 Neigh | 0.035233 | 0.035233 | 0.035233 | 0.0 | 2.25 Comm | 0.044258 | 0.044258 | 0.044258 | 0.0 | 2.83 Output | 0.008481 | 0.008481 | 0.008481 | 0.0 | 0.54 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.06 Other | | 0.1651 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823695 -385.04472 -385.04472 -195.56715 -57.019535 79.111053 -608.79295 -385.04472 0 823700 -385.04661 -385.04661 -136.0353 -29.93087 -141.10033 -237.07471 -385.04661 0 823800 -385.04729 -385.04729 -3.4108082 -5.7630042 0.90995477 -5.3793753 -385.04729 0 823900 -385.0473 -385.0473 -0.15189125 0.035715159 -0.52992447 0.038535561 -385.0473 0 824000 -385.0473 -385.0473 0.10107989 0.025941653 0.10380234 0.17349568 -385.0473 0 824014 -385.0473 -385.0473 0.064697474 0.10935904 0.081378503 0.0033548776 -385.0473 0 Loop time of 0.897497 on 1 procs for 319 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 = -385.04471946 -385.047297747 -385.047297747 Force two-norm initial, final = 0.504579 0.000131298 Force max component initial, final = 0.469502 8.43124e-05 Final line search alpha, max atom move = 1 8.43124e-05 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71278 | 0.71278 | 0.71278 | 0.0 | 79.42 Neigh | 0.054822 | 0.054822 | 0.054822 | 0.0 | 6.11 Comm | 0.04578 | 0.04578 | 0.04578 | 0.0 | 5.10 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.05 Other | | 0.08358 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 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 : 824014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824014 -385.08589 -385.08589 -138.04128 -104.55054 123.96147 -433.53476 -385.08589 0 824100 -385.0873 -385.0873 0.17060916 -3.4836456 1.7795517 2.2159213 -385.0873 0 824200 -385.0873 -385.0873 -0.96911834 0.26732519 -3.0106591 -0.1640211 -385.0873 0 824300 -385.0873 -385.0873 0.13216999 0.22035831 0.17137287 0.0047787843 -385.0873 0 824400 -385.0873 -385.0873 0.01615211 0.025620799 0.023639206 -0.0008036757 -385.0873 0 824500 -385.0873 -385.0873 0.006649516 0.008177302 0.0058749814 0.0058962645 -385.0873 0 824600 -385.0873 -385.0873 3.1727904e-05 -8.443976e-05 0.00019366053 -1.4037061e-05 -385.0873 0 824700 -385.0873 -385.0873 6.6776045e-05 0.00020708744 8.1764124e-07 -7.5769474e-06 -385.0873 0 824800 -385.0873 -385.0873 1.2645313e-07 4.3122667e-08 2.0148872e-07 1.34748e-07 -385.0873 0 824873 -385.0873 -385.0873 -7.7765292e-09 -1.1870157e-08 -4.7042814e-09 -6.7551489e-09 -385.0873 0 Loop time of 1.44458 on 1 procs for 859 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 = -385.085894502 -385.08730306 -385.08730306 Force two-norm initial, final = 0.378174 1.23258e-11 Force max component initial, final = 0.334276 9.15125e-12 Final line search alpha, max atom move = 1 9.15125e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1954 | 1.1954 | 1.1954 | 0.0 | 82.75 Neigh | 0.046784 | 0.046784 | 0.046784 | 0.0 | 3.24 Comm | 0.031807 | 0.031807 | 0.031807 | 0.0 | 2.20 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.06 Other | | 0.1694 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 824873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824873 -385.11025 -385.11025 -72.127725 -151.82334 165.65108 -230.21091 -385.11025 0 824900 -385.11069 -385.11069 0.86552671 11.313206 -16.838896 8.1222705 -385.11069 0 825000 -385.11071 -385.11071 -0.52929392 -0.013537181 -0.035828722 -1.5385159 -385.11071 0 825100 -385.11071 -385.11071 0.43987118 0.45537981 0.40326881 0.46096492 -385.11071 0 825200 -385.11071 -385.11071 -0.12582769 0.019712665 -0.21561665 -0.18157907 -385.11071 0 825300 -385.11071 -385.11071 -0.0055290221 -0.002103015 -0.011825824 -0.0026582277 -385.11071 0 825400 -385.11071 -385.11071 -0.0018596408 -0.00083997551 -0.0045082655 -0.00023068136 -385.11071 0 825500 -385.11071 -385.11071 -0.00062089641 -0.00068885633 -0.000486209 -0.0006876239 -385.11071 0 825600 -385.11071 -385.11071 -9.0514623e-06 1.0041091e-06 -3.7633325e-05 9.4748293e-06 -385.11071 0 825700 -385.11071 -385.11071 -2.6786518e-11 -3.2105423e-09 -1.5489835e-09 4.6791663e-09 -385.11071 0 825704 -385.11071 -385.11071 3.2322457e-09 3.103433e-09 4.2555708e-09 2.3377332e-09 -385.11071 0 Loop time of 0.899848 on 1 procs for 831 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 = -385.110248351 -385.110713045 -385.110713045 Force two-norm initial, final = 0.258342 5.48985e-12 Force max component initial, final = 0.177479 3.27984e-12 Final line search alpha, max atom move = 1 3.27984e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78814 | 0.78814 | 0.78814 | 0.0 | 87.59 Neigh | 0.010134 | 0.010134 | 0.010134 | 0.0 | 1.13 Comm | 0.024333 | 0.024333 | 0.024333 | 0.0 | 2.70 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.09 Other | | 0.07622 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 825704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825704 -385.11728 -385.11728 -9.9691138 -193.507 198.92187 -35.322211 -385.11728 0 825800 -385.11735 -385.11735 1.3326288 -0.40424867 1.5575248 2.8446103 -385.11735 0 825900 -385.11735 -385.11735 0.52419032 0.60998029 0.94735575 0.015234923 -385.11735 0 826000 -385.11735 -385.11735 0.06661992 0.1570168 0.1586002 -0.11575724 -385.11735 0 826100 -385.11735 -385.11735 -0.0010736783 0.0023818167 0.0041981883 -0.0098010399 -385.11735 0 826142 -385.11735 -385.11735 -0.0015925284 -0.0025769144 -0.0048617036 0.0026610328 -385.11735 0 Loop time of 0.484051 on 1 procs for 438 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 = -385.117275392 -385.117351023 -385.117351023 Force two-norm initial, final = 0.216852 1.05427e-05 Force max component initial, final = 0.153347 3.74684e-06 Final line search alpha, max atom move = 1 3.74684e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43025 | 0.43025 | 0.43025 | 0.0 | 88.88 Neigh | 0.0033598 | 0.0033598 | 0.0033598 | 0.0 | 0.69 Comm | 0.012157 | 0.012157 | 0.012157 | 0.0 | 2.51 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.08 Other | | 0.03781 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 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 : 826142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826142 -385.10926 -385.10926 41.085989 -225.44656 218.64628 130.05825 -385.10926 0 826200 -385.10941 -385.10941 -3.9627475 -5.7863929 -2.7632676 -3.3385819 -385.10941 0 826300 -385.10941 -385.10941 -0.052755522 0.048717927 0.22500694 -0.43199144 -385.10941 0 826400 -385.10941 -385.10941 0.032350723 0.021648257 0.37207918 -0.29667527 -385.10941 0 826500 -385.10941 -385.10941 -0.018989262 -0.055949728 -0.048116573 0.047098513 -385.10941 0 826600 -385.10941 -385.10941 -0.003996897 -0.014066142 0.022586806 -0.020511354 -385.10941 0 826700 -385.10941 -385.10941 -5.5627767e-05 3.6437225e-05 -0.00010783348 -9.5487043e-05 -385.10941 0 826800 -385.10941 -385.10941 -5.6584089e-07 4.1279376e-08 -2.1261332e-07 -1.5261887e-06 -385.10941 0 826900 -385.10941 -385.10941 -2.5323059e-08 -1.3696412e-07 -1.0235166e-07 1.6334661e-07 -385.10941 0 826970 -385.10941 -385.10941 4.7593545e-10 -1.6605777e-08 1.2324702e-08 5.7088807e-09 -385.10941 0 Loop time of 1.46841 on 1 procs for 828 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 = -385.109264717 -385.109413185 -385.109413185 Force two-norm initial, final = 0.264105 1.67735e-11 Force max component initial, final = 0.173792 1.28055e-11 Final line search alpha, max atom move = 1 1.28055e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2804 | 1.2804 | 1.2804 | 0.0 | 87.19 Neigh | 0.010276 | 0.010276 | 0.010276 | 0.0 | 0.70 Comm | 0.046216 | 0.046216 | 0.046216 | 0.0 | 3.15 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.07 Other | | 0.1303 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22494 ave 22494 max 22494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22494 Ave neighs/atom = 193.914 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 : 826970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826970 -385.0901 -385.0901 69.957671 -247.04438 221.51193 235.40547 -385.0901 0 827000 -385.09049 -385.09049 -3.4768216 -6.2044946 -4.1389565 -0.087013655 -385.09049 0 827100 -385.0905 -385.0905 0.092609513 0.60619473 -0.31475876 -0.013607427 -385.0905 0 827200 -385.0905 -385.0905 0.036578448 0.052904988 0.021547312 0.035283045 -385.0905 0 827300 -385.0905 -385.0905 -0.048777331 -0.038764094 -0.068487634 -0.039080266 -385.0905 0 827400 -385.0905 -385.0905 0.00012226588 0.00017718451 0.00014491441 4.4698733e-05 -385.0905 0 827500 -385.0905 -385.0905 6.1854157e-07 7.1683614e-07 5.9557678e-07 5.4321179e-07 -385.0905 0 827545 -385.0905 -385.0905 8.1218171e-09 8.4196355e-09 4.199248e-09 1.1746568e-08 -385.0905 0 Loop time of 0.678671 on 1 procs for 575 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 = -385.090095265 -385.090503634 -385.090503634 Force two-norm initial, final = 0.320446 2.2015e-11 Force max component initial, final = 0.190449 9.05478e-12 Final line search alpha, max atom move = 1 9.05478e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57522 | 0.57522 | 0.57522 | 0.0 | 84.76 Neigh | 0.022516 | 0.022516 | 0.022516 | 0.0 | 3.32 Comm | 0.019826 | 0.019826 | 0.019826 | 0.0 | 2.92 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.09 Other | | 0.06033 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22482 ave 22482 max 22482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22482 Ave neighs/atom = 193.81 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 : 827545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827545 -385.06401 -385.06401 81.616161 -248.07045 209.6963 283.22263 -385.06401 0 827600 -385.06461 -385.06461 5.3529234 6.5365132 7.6629698 1.8592873 -385.06461 0 827700 -385.06462 -385.06462 -1.4114316 -2.6361622 -0.87683462 -0.72129789 -385.06462 0 827800 -385.06462 -385.06462 -0.91647836 -0.89178563 -1.8900678 0.032418375 -385.06462 0 827900 -385.06462 -385.06462 -0.046579693 -0.18224115 0.07354003 -0.031037961 -385.06462 0 827944 -385.06462 -385.06462 0.025882584 0.02222362 0.01232 0.043104132 -385.06462 0 Loop time of 0.419426 on 1 procs for 399 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 = -385.064009764 -385.064624601 -385.064624601 Force two-norm initial, final = 0.342795 4.13293e-05 Force max component initial, final = 0.218354 3.32283e-05 Final line search alpha, max atom move = 1 3.32283e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35033 | 0.35033 | 0.35033 | 0.0 | 83.53 Neigh | 0.021336 | 0.021336 | 0.021336 | 0.0 | 5.09 Comm | 0.012546 | 0.012546 | 0.012546 | 0.0 | 2.99 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.10 Other | | 0.03471 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22490 ave 22490 max 22490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22490 Ave neighs/atom = 193.879 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 : 827944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827944 -385.03478 -385.03478 95.971447 -210.08928 190.11861 307.88501 -385.03478 0 828000 -385.03548 -385.03548 -2.3344914 -13.681019 11.450079 -4.7725346 -385.03548 0 828100 -385.03549 -385.03549 -0.62460574 -0.73047193 -1.8534433 0.71009797 -385.03549 0 828200 -385.03549 -385.03549 -0.19798847 0.29200967 0.091781634 -0.97775672 -385.03549 0 828300 -385.03549 -385.03549 0.35578573 0.35170521 0.25720228 0.45844971 -385.03549 0 828400 -385.03549 -385.03549 0.0017909657 0.0070404661 -0.0020647932 0.00039722432 -385.03549 0 828500 -385.03549 -385.03549 0.00046689215 0.00022155188 0.00020287468 0.00097624991 -385.03549 0 828600 -385.03549 -385.03549 -0.00019199653 -0.00024249784 -0.00017130246 -0.00016218928 -385.03549 0 828700 -385.03549 -385.03549 3.9249116e-08 1.6022648e-07 1.3772202e-07 -1.8020116e-07 -385.03549 0 828764 -385.03549 -385.03549 1.8761573e-09 2.117409e-08 -6.0231391e-09 -9.522479e-09 -385.03549 0 Loop time of 0.894866 on 1 procs for 820 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 = -385.034780576 -385.035490843 -385.035490843 Force two-norm initial, final = 0.335764 1.92409e-11 Force max component initial, final = 0.237388 1.63318e-11 Final line search alpha, max atom move = 1 1.63318e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76796 | 0.76796 | 0.76796 | 0.0 | 85.82 Neigh | 0.010532 | 0.010532 | 0.010532 | 0.0 | 1.18 Comm | 0.025029 | 0.025029 | 0.025029 | 0.0 | 2.80 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.10 Other | | 0.09032 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 828764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828764 -385.00557 -385.00557 115.56546 -131.68082 163.87879 314.49842 -385.00557 0 828800 -385.00622 -385.00622 -16.967634 -6.0970101 -27.419852 -17.386039 -385.00622 0 828900 -385.00625 -385.00625 1.1385423 2.3631603 0.80214483 0.25032179 -385.00625 0 829000 -385.00625 -385.00625 -0.26687339 -0.35969051 -0.42661777 -0.014311873 -385.00625 0 829100 -385.00625 -385.00625 0.01875289 0.044025067 0.041393406 -0.029159805 -385.00625 0 829200 -385.00625 -385.00625 -0.015905034 -0.019478497 0.024045887 -0.052282492 -385.00625 0 829300 -385.00625 -385.00625 -0.0072819132 -0.0076158238 -0.0037085705 -0.010521345 -385.00625 0 829398 -385.00625 -385.00625 -0.00062657045 0.00055064635 -7.1229115e-05 -0.0023591286 -385.00625 0 Loop time of 0.866716 on 1 procs for 634 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 = -385.005572599 -385.006250185 -385.006250185 Force two-norm initial, final = 0.305774 1.95173e-06 Force max component initial, final = 0.242512 1.81901e-06 Final line search alpha, max atom move = 1 1.81901e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70544 | 0.70544 | 0.70544 | 0.0 | 81.39 Neigh | 0.055999 | 0.055999 | 0.055999 | 0.0 | 6.46 Comm | 0.031725 | 0.031725 | 0.031725 | 0.0 | 3.66 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.07 Other | | 0.0728 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 829398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829398 -384.97894 -384.97894 134.39269 -38.481917 135.10385 306.55613 -384.97894 0 829400 -384.97898 -384.97898 4.5351941 51.299319 21.001956 -58.695692 -384.97898 0 829500 -384.9795 -384.9795 -0.87533842 0.89664873 0.055639571 -3.5783036 -384.9795 0 829600 -384.9795 -384.9795 0.090572352 -0.19584838 -0.057199485 0.52476492 -384.9795 0 829700 -384.9795 -384.9795 0.18743236 0.30109108 0.2996595 -0.038453495 -384.9795 0 829800 -384.9795 -384.9795 -0.0012221516 0.00063814789 0.0059473492 -0.010251952 -384.9795 0 829900 -384.9795 -384.9795 0.00018545247 0.00054793169 -0.0014093687 0.0014177945 -384.9795 0 830000 -384.9795 -384.9795 -6.5761266e-06 -6.4647371e-06 -6.4516618e-06 -6.8119808e-06 -384.9795 0 830100 -384.9795 -384.9795 3.7940686e-08 4.5176464e-08 6.5218381e-08 3.4272115e-09 -384.9795 0 830197 -384.9795 -384.9795 1.4888862e-08 3.9263985e-08 -2.3855461e-08 2.9258063e-08 -384.9795 0 Loop time of 1.13698 on 1 procs for 799 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 = -384.978937056 -384.979502788 -384.979502788 Force two-norm initial, final = 0.272828 4.22907e-11 Force max component initial, final = 0.236414 3.02863e-11 Final line search alpha, max atom move = 1 3.02863e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98522 | 0.98522 | 0.98522 | 0.0 | 86.65 Neigh | 0.019674 | 0.019674 | 0.019674 | 0.0 | 1.73 Comm | 0.02429 | 0.02429 | 0.02429 | 0.0 | 2.14 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.07 Other | | 0.1068 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 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 : 830197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830197 -384.95714 -384.95714 134.6958 28.536285 101.29619 274.25492 -384.95714 0 830200 -384.95723 -384.95723 293.143 291.93779 199.40454 388.08667 -384.95723 0 830300 -384.95754 -384.95754 3.3297787 5.5132715 -4.2335548 8.7096194 -384.95754 0 830400 -384.95754 -384.95754 -0.32564409 -1.140586 0.089299249 0.074354488 -384.95754 0 830500 -384.95754 -384.95754 -0.72182351 -0.76882344 -0.44964329 -0.94700379 -384.95754 0 830600 -384.95754 -384.95754 0.0032603815 -0.0045173335 0.00022469265 0.014073785 -384.95754 0 830700 -384.95754 -384.95754 0.0022033672 0.0019381111 0.0025507867 0.0021212037 -384.95754 0 830800 -384.95754 -384.95754 6.9675759e-05 -3.4366144e-05 7.8988074e-05 0.00016440535 -384.95754 0 830900 -384.95754 -384.95754 1.7600144e-07 3.9591744e-07 -4.3799929e-06 4.5120797e-06 -384.95754 0 831000 -384.95754 -384.95754 -1.3141875e-09 -4.8478553e-09 -2.3606957e-09 3.2659885e-09 -384.95754 0 831002 -384.95754 -384.95754 -3.0502945e-09 5.3150212e-09 -1.9897983e-10 -1.4266925e-08 -384.95754 0 Loop time of 0.896118 on 1 procs for 805 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 = -384.957143615 -384.957544462 -384.957544462 Force two-norm initial, final = 0.236139 1.27761e-11 Force max component initial, final = 0.21153 1.10038e-11 Final line search alpha, max atom move = 1 1.10038e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78345 | 0.78345 | 0.78345 | 0.0 | 87.43 Neigh | 0.011487 | 0.011487 | 0.011487 | 0.0 | 1.28 Comm | 0.024307 | 0.024307 | 0.024307 | 0.0 | 2.71 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.10 Other | | 0.07583 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831002 -384.9422 -384.9422 107.49252 51.720145 61.869348 208.88808 -384.9422 0 831100 -384.94239 -384.94239 3.0086903 6.1678369 -5.716321 8.574555 -384.94239 0 831200 -384.94239 -384.94239 -0.92036892 -0.1931013 -1.3028801 -1.2651254 -384.94239 0 831300 -384.94239 -384.94239 -0.12034013 -0.2538297 -0.03271722 -0.07447348 -384.94239 0 831400 -384.94239 -384.94239 0.05991013 0.042477904 0.072678429 0.064574057 -384.94239 0 831500 -384.94239 -384.94239 0.012310339 0.014755342 0.014204794 0.0079708813 -384.94239 0 831554 -384.94239 -384.94239 0.0042575173 0.0073408008 0.0047997329 0.00063201817 -384.94239 0 Loop time of 0.574535 on 1 procs for 552 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 = -384.942196289 -384.942390243 -384.942390243 Force two-norm initial, final = 0.178201 1.5423e-05 Force max component initial, final = 0.161135 5.66312e-06 Final line search alpha, max atom move = 1 5.66312e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49101 | 0.49101 | 0.49101 | 0.0 | 85.46 Neigh | 0.016179 | 0.016179 | 0.016179 | 0.0 | 2.82 Comm | 0.016756 | 0.016756 | 0.016756 | 0.0 | 2.92 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.10 Other | | 0.04992 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 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 : 831554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831554 -384.93538 -384.93538 54.405511 36.964614 16.542459 109.70946 -384.93538 0 831600 -384.93542 -384.93542 2.7418369 1.0294396 5.4179754 1.7780959 -384.93542 0 831700 -384.93542 -384.93542 -0.086015374 0.33792457 -0.028838546 -0.56713214 -384.93542 0 831800 -384.93542 -384.93542 -0.17173981 0.33700129 0.053023674 -0.90524438 -384.93542 0 831900 -384.93542 -384.93542 -0.24571752 -0.21995962 -0.2379847 -0.27920823 -384.93542 0 832000 -384.93542 -384.93542 -0.0064545236 -0.0071380945 -0.0049454283 -0.0072800479 -384.93542 0 832100 -384.93542 -384.93542 -0.0010284231 -0.0012837502 -0.0011218359 -0.0006796832 -384.93542 0 832200 -384.93542 -384.93542 -0.00019019291 0.00070326606 -0.00068852112 -0.00058532365 -384.93542 0 832300 -384.93542 -384.93542 1.7665077e-06 -3.5754286e-05 -0.00014915776 0.00019021157 -384.93542 0 832330 -384.93542 -384.93542 -7.0385265e-08 -7.8969121e-08 -6.4112153e-08 -6.807452e-08 -384.93542 0 Loop time of 0.969706 on 1 procs for 776 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 = -384.93537647 -384.935418 -384.935418 Force two-norm initial, final = 0.0917401 1.58941e-10 Force max component initial, final = 0.0846386 6.0925e-11 Final line search alpha, max atom move = 1 6.0925e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84413 | 0.84413 | 0.84413 | 0.0 | 87.05 Neigh | 0.0071037 | 0.0071037 | 0.0071037 | 0.0 | 0.73 Comm | 0.022815 | 0.022815 | 0.022815 | 0.0 | 2.35 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.02 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.08 Other | | 0.09465 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 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 : 832330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832330 -384.9369 -384.9369 -8.6754405 2.6633167 -28.463514 -0.22612476 -384.9369 0 832400 -384.93692 -384.93692 4.2350697 4.4821588 3.009811 5.2132394 -384.93692 0 832500 -384.93692 -384.93692 -0.12631434 -0.1710459 -0.1504522 -0.057444934 -384.93692 0 832600 -384.93692 -384.93692 0.0054959229 0.026851942 0.020837371 -0.031201544 -384.93692 0 832700 -384.93692 -384.93692 5.4536284e-06 0.0052891886 0.0018697247 -0.0071425524 -384.93692 0 832800 -384.93692 -384.93692 3.2200066e-06 -4.7050466e-05 7.8579394e-05 -2.1868908e-05 -384.93692 0 832900 -384.93692 -384.93692 2.3305255e-08 -3.2537043e-08 -1.5419186e-07 2.5664467e-07 -384.93692 0 832964 -384.93692 -384.93692 4.5425368e-09 5.189361e-09 8.2948265e-09 1.4342301e-10 -384.93692 0 Loop time of 0.782253 on 1 procs for 634 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.936900084 -384.936921819 -384.936921819 Force two-norm initial, final = 0.0284974 1.04218e-11 Force max component initial, final = 0.0219602 6.39972e-12 Final line search alpha, max atom move = 1 6.39972e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70451 | 0.70451 | 0.70451 | 0.0 | 90.06 Neigh | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.11 Comm | 0.018097 | 0.018097 | 0.018097 | 0.0 | 2.31 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.08 Other | | 0.05803 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 832964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832964 -384.94595 -384.94595 -72.326811 -22.502692 -71.790012 -122.68773 -384.94595 0 833000 -384.9461 -384.9461 0.75426523 -0.071174237 -1.58308 3.9170499 -384.9461 0 833100 -384.94611 -384.94611 -0.99864744 -0.0024571544 -0.79653839 -2.1969468 -384.94611 0 833200 -384.94611 -384.94611 -0.18611748 1.6732078 -0.18006699 -2.0514933 -384.94611 0 833300 -384.94611 -384.94611 0.0064147732 -0.065151215 0.055644422 0.028751112 -384.94611 0 833400 -384.94611 -384.94611 0.00063706244 0.00090343776 -0.0028984889 0.0039062385 -384.94611 0 833500 -384.94611 -384.94611 0.0035212227 0.0039517831 0.0040040884 0.0026077966 -384.94611 0 833600 -384.94611 -384.94611 1.0850952e-05 8.0484916e-06 3.6278773e-05 -1.1774409e-05 -384.94611 0 833700 -384.94611 -384.94611 -1.634972e-06 7.4975491e-05 -8.5191082e-05 5.3106749e-06 -384.94611 0 833765 -384.94611 -384.94611 -1.7013033e-07 -1.2059459e-07 -5.3764673e-08 -3.3603173e-07 -384.94611 0 Loop time of 1.03563 on 1 procs for 801 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 = -384.945949562 -384.946106524 -384.946106524 Force two-norm initial, final = 0.119827 2.79235e-10 Force max component initial, final = 0.0946553 2.59248e-10 Final line search alpha, max atom move = 1 2.59248e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88586 | 0.88586 | 0.88586 | 0.0 | 85.54 Neigh | 0.015227 | 0.015227 | 0.015227 | 0.0 | 1.47 Comm | 0.025842 | 0.025842 | 0.025842 | 0.0 | 2.50 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.08 Other | | 0.1077 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 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 : 833765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833765 -384.96123 -384.96123 -119.68583 -14.194689 -109.28737 -235.57543 -384.96123 0 833800 -384.96163 -384.96163 2.1540742 10.946007 16.656907 -21.140692 -384.96163 0 833900 -384.96165 -384.96165 2.7176435 2.5110995 2.459585 3.1822458 -384.96165 0 834000 -384.96165 -384.96165 1.5847871 1.5598157 3.3730544 -0.17850867 -384.96165 0 834100 -384.96165 -384.96165 0.11288931 0.13938033 0.13766785 0.061619757 -384.96165 0 834200 -384.96165 -384.96165 -0.0075585986 -0.0080042706 -0.0083281764 -0.0063433487 -384.96165 0 834300 -384.96165 -384.96165 -2.2829271e-05 -3.0210583e-05 -1.3124309e-05 -2.5152922e-05 -384.96165 0 834400 -384.96165 -384.96165 -8.4702829e-07 -1.7874104e-06 -2.4955677e-06 1.7418932e-06 -384.96165 0 834500 -384.96165 -384.96165 1.2850873e-08 -7.5432879e-08 1.2722831e-07 -1.3242818e-08 -384.96165 0 834550 -384.96165 -384.96165 2.3399624e-09 3.8276071e-09 1.9987803e-09 1.1934999e-09 -384.96165 0 Loop time of 0.98917 on 1 procs for 785 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 = -384.961234827 -384.961653679 -384.961653679 Force two-norm initial, final = 0.211835 7.35507e-12 Force max component initial, final = 0.181735 2.95235e-12 Final line search alpha, max atom move = 1 2.95235e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83181 | 0.83181 | 0.83181 | 0.0 | 84.09 Neigh | 0.024257 | 0.024257 | 0.024257 | 0.0 | 2.45 Comm | 0.025794 | 0.025794 | 0.025794 | 0.0 | 2.61 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.08 Other | | 0.1064 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 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 : 834550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834550 -384.98151 -384.98151 -145.86569 33.835917 -143.05473 -328.37826 -384.98151 0 834600 -384.9822 -384.9822 9.0506346 6.1064646 12.172673 8.8727665 -384.9822 0 834700 -384.98222 -384.98222 -2.8724662 -4.2434456 -2.2119901 -2.1619629 -384.98222 0 834800 -384.98222 -384.98222 -0.11641854 0.65327745 -0.079038764 -0.92349429 -384.98222 0 834900 -384.98222 -384.98222 0.55587451 0.58658248 0.59241885 0.4886222 -384.98222 0 835000 -384.98222 -384.98222 -0.00010998871 0.013822787 -0.008782516 -0.0053702371 -384.98222 0 835100 -384.98222 -384.98222 0.00024950614 0.00030894592 0.0001815295 0.00025804301 -384.98222 0 835200 -384.98222 -384.98222 5.3318061e-08 4.4063214e-06 -4.3493839e-06 1.0301672e-07 -384.98222 0 835203 -384.98222 -384.98222 -6.0090918e-07 -4.0373614e-06 -1.0676928e-05 1.2911562e-05 -384.98222 0 Loop time of 0.986071 on 1 procs for 653 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 = -384.981511664 -384.982216157 -384.982216157 Force two-norm initial, final = 0.290232 1.33952e-08 Force max component initial, final = 0.253294 9.95982e-09 Final line search alpha, max atom move = 1 9.95982e-09 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84766 | 0.84766 | 0.84766 | 0.0 | 85.96 Neigh | 0.016002 | 0.016002 | 0.016002 | 0.0 | 1.62 Comm | 0.035444 | 0.035444 | 0.035444 | 0.0 | 3.59 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.06 Other | | 0.08622 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 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 : 835203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835203 -385.00534 -385.00534 -150.03426 104.17846 -173.4642 -380.81705 -385.00534 0 835300 -385.00623 -385.00623 13.62676 21.648362 17.458081 1.7738376 -385.00623 0 835400 -385.00624 -385.00624 0.5243458 0.49272398 0.51360298 0.56671044 -385.00624 0 835500 -385.00624 -385.00624 -0.30983183 0.040134016 -0.61081493 -0.35881456 -385.00624 0 835600 -385.00624 -385.00624 0.0027421491 -0.0068301446 -0.0059461885 0.02100278 -385.00624 0 835690 -385.00624 -385.00624 0.0025868788 0.0022927227 0.0023095127 0.0031584008 -385.00624 0 Loop time of 0.56798 on 1 procs for 487 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 = -385.005338774 -385.006239275 -385.006239275 Force two-norm initial, final = 0.345398 4.00791e-06 Force max component initial, final = 0.293694 2.43606e-06 Final line search alpha, max atom move = 1 2.43606e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46854 | 0.46854 | 0.46854 | 0.0 | 82.49 Neigh | 0.03245 | 0.03245 | 0.03245 | 0.0 | 5.71 Comm | 0.019631 | 0.019631 | 0.019631 | 0.0 | 3.46 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.09 Other | | 0.04676 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835690 -385.03045 -385.03045 -136.36919 171.06413 -198.26047 -381.91121 -385.03045 0 835700 -385.03106 -385.03106 19.438649 65.041768 -37.615595 30.889774 -385.03106 0 835800 -385.03136 -385.03136 -7.0510671 2.6564705 -7.1636082 -16.646063 -385.03136 0 835900 -385.03137 -385.03137 -0.59079293 -0.81276231 1.2103648 -2.1699813 -385.03137 0 836000 -385.03137 -385.03137 0.019497863 -0.089619012 -0.037428097 0.1855407 -385.03137 0 836100 -385.03137 -385.03137 -0.015805276 -0.019978403 -0.019681355 -0.007756071 -385.03137 0 836200 -385.03137 -385.03137 0.0011879843 0.00073503444 0.00064805254 0.0021808659 -385.03137 0 836300 -385.03137 -385.03137 1.9026289e-06 -4.6237144e-06 2.2900506e-06 8.0415504e-06 -385.03137 0 836400 -385.03137 -385.03137 2.1414197e-08 8.0960175e-07 -6.2369678e-07 -1.2166238e-07 -385.03137 0 836494 -385.03137 -385.03137 -1.3845386e-08 -8.204648e-09 -1.7431717e-08 -1.5899792e-08 -385.03137 0 Loop time of 0.976936 on 1 procs for 804 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 = -385.030446476 -385.03137498 -385.03137498 Force two-norm initial, final = 0.368709 1.95806e-11 Force max component initial, final = 0.294486 1.3441e-11 Final line search alpha, max atom move = 1 1.3441e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.836 | 0.836 | 0.836 | 0.0 | 85.57 Neigh | 0.037171 | 0.037171 | 0.037171 | 0.0 | 3.80 Comm | 0.026144 | 0.026144 | 0.026144 | 0.0 | 2.68 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.09 Other | | 0.07662 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836494 -385.05324 -385.05324 -108.5855 216.74048 -217.23573 -325.26125 -385.05324 0 836500 -385.05364 -385.05364 118.80599 282.63534 -127.23739 201.02001 -385.05364 0 836600 -385.05394 -385.05394 6.2358202 4.6455518 4.5609434 9.5009654 -385.05394 0 836700 -385.05395 -385.05395 0.89326153 0.87726901 1.2680339 0.53448171 -385.05395 0 836800 -385.05395 -385.05395 0.56073941 0.689945 1.0799595 -0.087686303 -385.05395 0 836900 -385.05395 -385.05395 -0.02806436 -0.076571276 0.075489172 -0.083110975 -385.05395 0 836940 -385.05395 -385.05395 -0.0053971524 0.022550341 -0.0020891469 -0.036652651 -385.05395 0 Loop time of 0.471696 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 = -385.053244169 -385.053946753 -385.053946753 Force two-norm initial, final = 0.353799 3.60415e-05 Force max component initial, final = 0.250761 2.82608e-05 Final line search alpha, max atom move = 1 2.82608e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3883 | 0.3883 | 0.3883 | 0.0 | 82.32 Neigh | 0.028768 | 0.028768 | 0.028768 | 0.0 | 6.10 Comm | 0.014366 | 0.014366 | 0.014366 | 0.0 | 3.05 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.08 Other | | 0.03977 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836940 -385.06896 -385.06896 -63.752404 239.72199 -224.55662 -206.42258 -385.06896 0 837000 -385.06929 -385.06929 7.9767652 10.717303 5.5972075 7.6157845 -385.06929 0 837100 -385.0693 -385.0693 0.89993477 -1.0960396 2.3554181 1.4404259 -385.0693 0 837200 -385.0693 -385.0693 -1.1411779 -2.3556801 0.06688287 -1.1347366 -385.0693 0 837300 -385.0693 -385.0693 -0.069469766 -0.047197863 -0.10638713 -0.054824305 -385.0693 0 837400 -385.0693 -385.0693 0.0072388693 0.028107588 0.0067372033 -0.013128183 -385.0693 0 837500 -385.0693 -385.0693 0.0027116884 0.0016776464 0.015750181 -0.0092927617 -385.0693 0 837600 -385.0693 -385.0693 2.6115112e-05 -6.7853758e-05 0.00012959183 1.6607268e-05 -385.0693 0 837700 -385.0693 -385.0693 -1.6511787e-07 5.8940311e-06 -2.8911381e-06 -3.4982466e-06 -385.0693 0 837753 -385.0693 -385.0693 -2.2662784e-08 -1.675595e-08 -4.5036772e-08 -6.1956277e-09 -385.0693 0 Loop time of 0.952194 on 1 procs for 813 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.068964002 -385.069303387 -385.069303387 Force two-norm initial, final = 0.303819 4.12168e-11 Force max component initial, final = 0.18479 3.47229e-11 Final line search alpha, max atom move = 1 3.47229e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81659 | 0.81659 | 0.81659 | 0.0 | 85.76 Neigh | 0.018009 | 0.018009 | 0.018009 | 0.0 | 1.89 Comm | 0.024809 | 0.024809 | 0.024809 | 0.0 | 2.61 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.09 Other | | 0.0918 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 38 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 : 837753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837753 -385.07273 -385.07273 2.7723983 244.82018 -215.9342 -20.568782 -385.07273 0 837800 -385.07281 -385.07281 -1.6462953 -0.65685641 -2.6364964 -1.645533 -385.07281 0 837900 -385.07281 -385.07281 0.6682934 0.084554396 0.68614151 1.2341843 -385.07281 0 838000 -385.07281 -385.07281 0.35507122 -0.22143791 0.21051423 1.0761373 -385.07281 0 838100 -385.07281 -385.07281 0.27853652 0.57891613 -0.022125821 0.27881924 -385.07281 0 838200 -385.07281 -385.07281 0.026056324 0.062797001 0.019466296 -0.0040943245 -385.07281 0 838300 -385.07281 -385.07281 0.070683485 0.049464518 0.11589572 0.046690217 -385.07281 0 838400 -385.07281 -385.07281 0.0056526114 -0.008403552 0.0031764367 0.02218495 -385.07281 0 838500 -385.07281 -385.07281 0.0012897127 0.00042084162 0.0018714987 0.0015767978 -385.07281 0 838600 -385.07281 -385.07281 5.443795e-07 4.2026442e-06 -5.7566144e-07 -1.9938442e-06 -385.07281 0 838674 -385.07281 -385.07281 4.8449507e-08 1.2888515e-07 1.0044308e-07 -8.3979714e-08 -385.07281 0 Loop time of 1.41187 on 1 procs for 921 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 = -385.072728047 -385.072812284 -385.072812284 Force two-norm initial, final = 0.252716 1.42756e-10 Force max component initial, final = 0.188704 9.93119e-11 Final line search alpha, max atom move = 1 9.93119e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2501 | 1.2501 | 1.2501 | 0.0 | 88.54 Neigh | 0.02844 | 0.02844 | 0.02844 | 0.0 | 2.01 Comm | 0.028553 | 0.028553 | 0.028553 | 0.0 | 2.02 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.07 Other | | 0.1036 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 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 : 838674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838674 -385.06086 -385.06086 81.478304 229.12002 -190.39182 205.70671 -385.06086 0 838700 -385.06114 -385.06114 -4.5973776 8.8786422 12.614434 -35.285209 -385.06114 0 838800 -385.06116 -385.06116 2.6847154 1.5582089 0.62741288 5.8685243 -385.06116 0 838900 -385.06116 -385.06116 -0.7059524 -0.13047691 -1.0644055 -0.92297481 -385.06116 0 839000 -385.06116 -385.06116 0.012763045 0.025596645 0.021951749 -0.0092592597 -385.06116 0 839073 -385.06116 -385.06116 -0.0093998879 0.0003368553 -0.010570208 -0.017966311 -385.06116 0 Loop time of 0.519247 on 1 procs for 399 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 = -385.06086369 -385.061162651 -385.061162651 Force two-norm initial, final = 0.283468 1.72677e-05 Force max component initial, final = 0.176602 1.38474e-05 Final line search alpha, max atom move = 1 1.38474e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42954 | 0.42954 | 0.42954 | 0.0 | 82.72 Neigh | 0.013677 | 0.013677 | 0.013677 | 0.0 | 2.63 Comm | 0.013734 | 0.013734 | 0.013734 | 0.0 | 2.64 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.03 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.08 Other | | 0.0617 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 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 : 839073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839073 -385.03234 -385.03234 164.41448 195.81014 -150.98798 448.42129 -385.03234 0 839100 -385.03338 -385.03338 19.398951 32.995864 12.374893 12.826097 -385.03338 0 839200 -385.0335 -385.0335 7.7481639 -1.2107147 16.509884 7.9453221 -385.0335 0 839300 -385.03351 -385.03351 -0.47264151 0.81042824 -1.5824722 -0.64588061 -385.03351 0 839400 -385.03351 -385.03351 0.38103756 -0.028086303 1.0063384 0.16486055 -385.03351 0 839500 -385.03351 -385.03351 0.0032716867 0.019132657 -0.024274974 0.014957377 -385.03351 0 839600 -385.03351 -385.03351 0.00042422718 0.00050610389 -0.00084012312 0.0016067008 -385.03351 0 839700 -385.03351 -385.03351 0.0014762619 0.0044918245 -0.00040503072 0.00034199206 -385.03351 0 839800 -385.03351 -385.03351 0.00011086378 0.00037326974 0.00033700145 -0.00037767986 -385.03351 0 839900 -385.03351 -385.03351 3.5328056e-09 2.8758424e-08 -1.829145e-08 1.3144297e-10 -385.03351 0 840000 -385.03351 -385.03351 1.5006804e-08 7.7556227e-09 5.745002e-09 3.1519787e-08 -385.03351 0 840008 -385.03351 -385.03351 7.2267063e-10 2.4211221e-10 3.1726852e-10 1.6086311e-09 -385.03351 0 Loop time of 1.09992 on 1 procs for 935 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 = -385.032338455 -385.033506245 -385.033506245 Force two-norm initial, final = 0.409737 2.36272e-12 Force max component initial, final = 0.345668 1.23984e-12 Final line search alpha, max atom move = 1 1.23984e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92453 | 0.92453 | 0.92453 | 0.0 | 84.06 Neigh | 0.036424 | 0.036424 | 0.036424 | 0.0 | 3.31 Comm | 0.031173 | 0.031173 | 0.031173 | 0.0 | 2.83 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.09 Other | | 0.1066 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 Neighbor list builds = 67 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 : 840008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840008 -384.9892 -384.9892 228.64171 141.40022 -106.97675 651.50164 -384.9892 0 840100 -384.99166 -384.99166 -1.8420484 -16.968119 12.900459 -1.4584853 -384.99166 0 840200 -384.99167 -384.99167 -1.2002339 -2.1930446 0.67809483 -2.0857518 -384.99167 0 840300 -384.99167 -384.99167 0.78891809 0.75191973 1.814509 -0.1996745 -384.99167 0 840400 -384.99167 -384.99167 -0.040622383 0.15560103 -0.5870481 0.30957992 -384.99167 0 840500 -384.99167 -384.99167 0.030184416 0.0044898786 0.016164107 0.069899263 -384.99167 0 840600 -384.99167 -384.99167 0.012826884 0.0041680574 -0.00056344681 0.034876041 -384.99167 0 840700 -384.99167 -384.99167 -0.04984218 -0.05794348 -0.028732534 -0.062850526 -384.99167 0 840800 -384.99167 -384.99167 -9.611777e-05 -0.00024631787 0.00015250401 -0.00019453945 -384.99167 0 840874 -384.99167 -384.99167 -1.8864236e-05 -4.0251077e-05 -4.6829105e-05 3.0487474e-05 -384.99167 0 Loop time of 1.582 on 1 procs for 866 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 = -384.98920183 -384.991673845 -384.991673845 Force two-norm initial, final = 0.545586 6.76178e-08 Force max component initial, final = 0.502299 3.61195e-08 Final line search alpha, max atom move = 1 3.61195e-08 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3676 | 1.3676 | 1.3676 | 0.0 | 86.45 Neigh | 0.028412 | 0.028412 | 0.028412 | 0.0 | 1.80 Comm | 0.065628 | 0.065628 | 0.065628 | 0.0 | 4.15 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.06 Other | | 0.1193 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840874 -384.93553 -384.93553 267.17062 75.377453 -66.506818 792.64124 -384.93553 0 840900 -384.93894 -384.93894 -15.513853 -10.827511 -50.505654 14.791605 -384.93894 0 841000 -384.93917 -384.93917 -10.184874 -14.427848 -6.4452922 -9.6814805 -384.93917 0 841100 -384.93917 -384.93917 2.3241099 5.7581059 -0.54528892 1.7595126 -384.93917 0 841200 -384.93917 -384.93917 0.0095835577 -0.097716836 0.32505425 -0.19858674 -384.93917 0 841300 -384.93917 -384.93917 -0.0002509084 0.00090070899 0.0034318478 -0.0050852819 -384.93917 0 841400 -384.93917 -384.93917 0.0039482842 0.0036541044 0.0067932901 0.0013974579 -384.93917 0 841500 -384.93917 -384.93917 0.00017687437 9.8680573e-05 5.3282334e-05 0.00037866019 -384.93917 0 841600 -384.93917 -384.93917 6.9164627e-06 7.8307303e-06 8.4272728e-06 4.491385e-06 -384.93917 0 841675 -384.93917 -384.93917 8.4974272e-09 1.0682322e-08 2.1865836e-09 1.2623376e-08 -384.93917 0 Loop time of 0.939234 on 1 procs for 801 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 = -384.935527426 -384.939174091 -384.939174091 Force two-norm initial, final = 0.649407 1.29638e-11 Force max component initial, final = 0.611267 9.73254e-12 Final line search alpha, max atom move = 1 9.73254e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77675 | 0.77675 | 0.77675 | 0.0 | 82.70 Neigh | 0.066668 | 0.066668 | 0.066668 | 0.0 | 7.10 Comm | 0.024634 | 0.024634 | 0.024634 | 0.0 | 2.62 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.08 Other | | 0.07023 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841675 -384.87565 -384.87565 277.83533 6.5312493 -32.342782 859.31752 -384.87565 0 841700 -384.8797 -384.8797 -36.954572 -22.956672 -35.678806 -52.228237 -384.8797 0 841800 -384.87994 -384.87994 3.7063433 9.7824859 0.14885385 1.1876902 -384.87994 0 841900 -384.87995 -384.87995 1.388166 3.0466384 0.38809508 0.72976454 -384.87995 0 842000 -384.87995 -384.87995 0.5782651 1.3240708 -0.44293222 0.85365678 -384.87995 0 842100 -384.87995 -384.87995 0.11325803 0.096820984 0.19446718 0.048485931 -384.87995 0 842200 -384.87995 -384.87995 0.14247444 0.0067289842 0.18968946 0.23100486 -384.87995 0 842300 -384.87995 -384.87995 0.09790429 0.1573343 0.14705874 -0.010680171 -384.87995 0 842400 -384.87995 -384.87995 0.030080866 0.019621981 0.040636669 0.029983947 -384.87995 0 842500 -384.87995 -384.87995 0.0014224561 0.0024793276 0.00031020147 0.0014778393 -384.87995 0 842600 -384.87995 -384.87995 0.00068773282 -0.00018812835 0.0016584716 0.00059285521 -384.87995 0 842700 -384.87995 -384.87995 0.00032164388 0.00057312121 5.9805585e-05 0.00033200486 -384.87995 0 842800 -384.87995 -384.87995 2.0004947e-06 2.4960948e-06 1.3501103e-06 2.155279e-06 -384.87995 0 842827 -384.87995 -384.87995 1.2258665e-07 8.9397132e-08 1.8938637e-07 8.897646e-08 -384.87995 0 Loop time of 1.62506 on 1 procs for 1152 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 = -384.875645851 -384.879946095 -384.879946095 Force two-norm initial, final = 0.701996 1.99353e-10 Force max component initial, final = 0.662875 1.46139e-10 Final line search alpha, max atom move = 1 1.46139e-10 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4287 | 1.4287 | 1.4287 | 0.0 | 87.92 Neigh | 0.046404 | 0.046404 | 0.046404 | 0.0 | 2.86 Comm | 0.036025 | 0.036025 | 0.036025 | 0.0 | 2.22 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0011985 | 0.0011985 | 0.0011985 | 0.0 | 0.07 Other | | 0.1125 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 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 : 842827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842827 -384.81321 -384.81321 274.00247 -50.650272 -8.2268116 880.88448 -384.81321 0 842900 -384.8177 -384.8177 -77.749395 -112.10363 -116.48145 -4.6631052 -384.8177 0 843000 -384.81774 -384.81774 3.1091055 0.56334366 5.6480491 3.1159238 -384.81774 0 843100 -384.81774 -384.81774 -0.35190123 -0.22426035 -0.22004982 -0.61139353 -384.81774 0 843200 -384.81774 -384.81774 -0.16916693 0.067929906 -0.8701802 0.29474952 -384.81774 0 843300 -384.81774 -384.81774 -0.088727464 -0.10039235 -0.15907851 -0.0067115321 -384.81774 0 843400 -384.81774 -384.81774 -0.011315933 -0.011431217 -0.0090174568 -0.013499127 -384.81774 0 843500 -384.81774 -384.81774 -0.0014956896 -0.0029992153 -9.2667435e-06 -0.0014785868 -384.81774 0 843600 -384.81774 -384.81774 -2.2982573e-05 5.0033272e-05 -7.8389417e-05 -4.0591573e-05 -384.81774 0 843700 -384.81774 -384.81774 -9.6872333e-08 6.3473597e-08 8.7573989e-08 -4.4166459e-07 -384.81774 0 843752 -384.81774 -384.81774 -4.0093687e-11 2.8416564e-09 1.739032e-08 -2.0352258e-08 -384.81774 0 Loop time of 1.14611 on 1 procs for 925 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 = -384.813214994 -384.817741328 -384.817741328 Force two-norm initial, final = 0.721946 2.11811e-11 Force max component initial, final = 0.67971 1.57009e-11 Final line search alpha, max atom move = 1 1.57009e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95154 | 0.95154 | 0.95154 | 0.0 | 83.02 Neigh | 0.045816 | 0.045816 | 0.045816 | 0.0 | 4.00 Comm | 0.030947 | 0.030947 | 0.030947 | 0.0 | 2.70 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.08 Other | | 0.1166 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843752 -384.75161 -384.75161 265.11526 -88.131206 5.5731799 877.90382 -384.75161 0 843800 -384.75591 -384.75591 -19.058402 -15.805511 4.2057611 -45.575457 -384.75591 0 843900 -384.756 -384.756 -3.1039717 -7.3829923 -8.8588017 6.9298788 -384.756 0 844000 -384.75602 -384.75602 -6.0010123 -10.908661 -11.328024 4.2336485 -384.75602 0 844100 -384.75603 -384.75603 -2.5950487 -3.8468525 -3.9885464 0.050252774 -384.75603 0 844200 -384.75603 -384.75603 0.12026055 -0.0076439193 0.056493154 0.31193241 -384.75603 0 844300 -384.75603 -384.75603 0.03515502 0.025817611 0.018700932 0.060946518 -384.75603 0 844400 -384.75603 -384.75603 -0.0038123614 -0.0035393387 -0.0042005054 -0.00369724 -384.75603 0 844405 -384.75603 -384.75603 0.0080640258 -0.00010846195 0.021424906 0.0028756335 -384.75603 0 Loop time of 1.03115 on 1 procs for 653 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 = -384.751609868 -384.756027226 -384.756027226 Force two-norm initial, final = 0.72141 1.6841e-05 Force max component initial, final = 0.67761 1.65411e-05 Final line search alpha, max atom move = 1 1.65411e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78636 | 0.78636 | 0.78636 | 0.0 | 76.26 Neigh | 0.11988 | 0.11988 | 0.11988 | 0.0 | 11.63 Comm | 0.029914 | 0.029914 | 0.029914 | 0.0 | 2.90 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.07 Other | | 0.0941 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 242 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844405 -384.69379 -384.69379 253.73 -105.56378 11.595609 855.15817 -384.69379 0 844500 -384.69777 -384.69777 -4.7698692 -5.6946274 -26.408407 17.793427 -384.69777 0 844600 -384.69778 -384.69778 1.3007194 -1.2342946 2.8448253 2.2916276 -384.69778 0 844700 -384.69778 -384.69778 -0.97475269 -1.5880543 0.0098656418 -1.3460694 -384.69778 0 844800 -384.69778 -384.69778 -1.0441026 -1.707063 -0.18799679 -1.2372479 -384.69778 0 844900 -384.69778 -384.69778 -0.22622346 -0.35974948 -0.4326387 0.1137178 -384.69778 0 844977 -384.69778 -384.69778 0.02499095 0.016728838 0.038374948 0.019869064 -384.69778 0 Loop time of 1.06168 on 1 procs for 572 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 = -384.693791871 -384.697780554 -384.697780554 Force two-norm initial, final = 0.702398 5.15582e-05 Force max component initial, final = 0.660252 2.96362e-05 Final line search alpha, max atom move = 1 2.96362e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88108 | 0.88108 | 0.88108 | 0.0 | 82.99 Neigh | 0.033179 | 0.033179 | 0.033179 | 0.0 | 3.13 Comm | 0.03935 | 0.03935 | 0.03935 | 0.0 | 3.71 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.07 Other | | 0.1072 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 56 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 : 844977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844977 -384.68679 -384.68679 60.140977 23.664905 -29.284165 186.04219 -384.68679 0 845000 -384.68693 -384.68693 -15.433704 -13.701006 -12.072038 -20.528069 -384.68693 0 845100 -384.68695 -384.68695 3.4303615 0.3251612 6.0313452 3.9345779 -384.68695 0 845200 -384.68695 -384.68695 -0.20047253 -0.34548842 -0.13299666 -0.12293251 -384.68695 0 845300 -384.68695 -384.68695 -0.083474843 0.0021986035 -0.093307192 -0.15931594 -384.68695 0 845400 -384.68695 -384.68695 0.14384053 0.15820302 0.096230464 0.1770881 -384.68695 0 845500 -384.68695 -384.68695 0.048880419 0.064318261 0.051074369 0.031248627 -384.68695 0 845600 -384.68695 -384.68695 0.012646095 -0.013115855 0.021461122 0.029593019 -384.68695 0 845700 -384.68695 -384.68695 -8.2364882e-05 -0.00060300181 -0.0021164258 0.002472333 -384.68695 0 Loop time of 0.972277 on 1 procs for 723 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 = -384.686790849 -384.686948402 -384.686948402 Force two-norm initial, final = 0.151676 5.63529e-06 Force max component initial, final = 0.143682 1.90934e-06 Final line search alpha, max atom move = 1 1.90934e-06 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84734 | 0.84734 | 0.84734 | 0.0 | 87.15 Neigh | 0.014132 | 0.014132 | 0.014132 | 0.0 | 1.45 Comm | 0.025636 | 0.025636 | 0.025636 | 0.0 | 2.64 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.09 Other | | 0.08417 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 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 : 845700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845700 -384.63087 -384.63087 248.36647 -93.906956 18.083716 820.92266 -384.63087 0 845800 -384.63435 -384.63435 -17.240976 -25.726572 -18.187267 -7.809088 -384.63435 0 845900 -384.63436 -384.63436 1.1915921 -0.23260771 3.2447318 0.56265238 -384.63436 0 846000 -384.63436 -384.63436 1.9126069 0.78970997 3.0228832 1.9252275 -384.63436 0 846100 -384.63436 -384.63436 -0.048204792 -0.24943517 -0.11108313 0.21590392 -384.63436 0 846200 -384.63436 -384.63436 -0.010581676 0.076156464 0.087924836 -0.19582633 -384.63436 0 846300 -384.63436 -384.63436 0.02884062 0.092482439 0.016728436 -0.022689015 -384.63436 0 846400 -384.63436 -384.63436 0.0063991023 0.080882088 -0.041375577 -0.020309204 -384.63436 0 846500 -384.63436 -384.63436 -0.00029386658 -0.00018125903 -0.00048947689 -0.00021086382 -384.63436 0 846581 -384.63436 -384.63436 1.8304684e-06 5.6416934e-06 1.1054673e-05 -1.1204961e-05 -384.63436 0 Loop time of 1.50111 on 1 procs for 881 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.630871109 -384.634360304 -384.634360304 Force two-norm initial, final = 0.671465 1.74341e-08 Force max component initial, final = 0.634055 8.65309e-09 Final line search alpha, max atom move = 1 8.65309e-09 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2834 | 1.2834 | 1.2834 | 0.0 | 85.50 Neigh | 0.035124 | 0.035124 | 0.035124 | 0.0 | 2.34 Comm | 0.029158 | 0.029158 | 0.029158 | 0.0 | 1.94 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.07 Other | | 0.1522 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846581 -384.58614 -384.58614 217.64319 -89.194361 13.507451 728.61649 -384.58614 0 846600 -384.58866 -384.58866 -33.691324 -27.789611 -39.790177 -33.494184 -384.58866 0 846700 -384.58885 -384.58885 -8.3670611 -4.3143479 -4.0326055 -16.75423 -384.58885 0 846800 -384.58886 -384.58886 -1.8190352 0.090650758 0.18349103 -5.7312475 -384.58886 0 846900 -384.58886 -384.58886 2.7250762 2.0601678 3.0293994 3.0856614 -384.58886 0 847000 -384.58886 -384.58886 -0.16496637 -0.013458353 -0.51131966 0.029878889 -384.58886 0 847100 -384.58886 -384.58886 0.0026059198 -0.0021724425 0.0040378433 0.0059523584 -384.58886 0 Loop time of 0.608326 on 1 procs for 519 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 = -384.586140508 -384.588858843 -384.588858843 Force two-norm initial, final = 0.595348 6.49187e-06 Force max component initial, final = 0.562925 4.59823e-06 Final line search alpha, max atom move = 1 4.59823e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47966 | 0.47966 | 0.47966 | 0.0 | 78.85 Neigh | 0.056647 | 0.056647 | 0.056647 | 0.0 | 9.31 Comm | 0.019008 | 0.019008 | 0.019008 | 0.0 | 3.12 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.08 Other | | 0.05239 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 120 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847100 -384.54864 -384.54864 181.33715 -77.400183 7.5772923 613.83433 -384.54864 0 847200 -384.55049 -384.55049 -6.4595505 -4.9224661 -4.3469828 -10.109202 -384.55049 0 847300 -384.55051 -384.55051 -2.9882905 -0.21758065 0.42925924 -9.1765502 -384.55051 0 847400 -384.55051 -384.55051 -0.49460519 -0.31944388 -0.27330402 -0.89106766 -384.55051 0 847500 -384.55051 -384.55051 -0.46177741 0.03504152 -0.55567681 -0.86469694 -384.55051 0 847600 -384.55051 -384.55051 0.3751374 0.46499184 0.29799527 0.36242509 -384.55051 0 847700 -384.55051 -384.55051 0.20194926 0.29837254 0.22802899 0.079446262 -384.55051 0 847800 -384.55051 -384.55051 0.096105382 -0.014993585 0.140567 0.16274273 -384.55051 0 847900 -384.55051 -384.55051 -0.0040980225 -0.03297575 0.059265633 -0.03858395 -384.55051 0 848000 -384.55051 -384.55051 0.036428361 0.0069090892 0.099589485 0.0027865088 -384.55051 0 848100 -384.55051 -384.55051 0.0016882182 0.0042211111 0.0031083153 -0.0022647718 -384.55051 0 848200 -384.55051 -384.55051 -0.053667523 -0.043434135 -0.029465558 -0.088102876 -384.55051 0 848270 -384.55051 -384.55051 0.00028846711 0.00047254515 0.00037197639 2.0879787e-05 -384.55051 0 Loop time of 1.39985 on 1 procs for 1170 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 = -384.548641165 -384.550508914 -384.550508914 Force two-norm initial, final = 0.501533 1.03518e-06 Force max component initial, final = 0.474376 3.65308e-07 Final line search alpha, max atom move = 1 3.65308e-07 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1409 | 1.1409 | 1.1409 | 0.0 | 81.50 Neigh | 0.078563 | 0.078563 | 0.078563 | 0.0 | 5.61 Comm | 0.060332 | 0.060332 | 0.060332 | 0.0 | 4.31 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.001215 | 0.001215 | 0.001215 | 0.0 | 0.09 Other | | 0.1186 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 141 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848270 -384.51796 -384.51796 143.87384 -57.567252 5.5954396 483.59334 -384.51796 0 848300 -384.51906 -384.51906 36.462561 72.751187 -42.663978 79.300475 -384.51906 0 848400 -384.51914 -384.51914 -4.8313866 -1.6154675 -1.4587748 -11.419917 -384.51914 0 848500 -384.51915 -384.51915 -2.7039014 0.30865213 0.41048957 -8.8308459 -384.51915 0 848600 -384.51915 -384.51915 -0.79900064 -1.3405474 -1.3294101 0.2729556 -384.51915 0 848700 -384.51916 -384.51916 -0.056027388 0.081271026 0.15559004 -0.40494323 -384.51916 0 848800 -384.51916 -384.51916 -0.038469368 -0.059047605 -0.073999809 0.017639311 -384.51916 0 848900 -384.51916 -384.51916 -0.02270103 -0.01289485 -0.046461162 -0.0087470764 -384.51916 0 849000 -384.51916 -384.51916 -0.0007928498 -0.0025589376 -0.0028278346 0.0030082228 -384.51916 0 849100 -384.51916 -384.51916 -2.8465597e-08 1.3234909e-07 2.3274281e-07 -4.5048869e-07 -384.51916 0 849164 -384.51916 -384.51916 6.6569749e-10 9.7065663e-09 4.1306743e-08 -4.9016217e-08 -384.51916 0 Loop time of 1.06809 on 1 procs for 894 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 = -384.517959583 -384.519155181 -384.519155181 Force two-norm initial, final = 0.394852 5.28355e-11 Force max component initial, final = 0.373803 3.78857e-11 Final line search alpha, max atom move = 1 3.78857e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87917 | 0.87917 | 0.87917 | 0.0 | 82.31 Neigh | 0.065161 | 0.065161 | 0.065161 | 0.0 | 6.10 Comm | 0.040876 | 0.040876 | 0.040876 | 0.0 | 3.83 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.08 Other | | 0.08187 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 136 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849164 -384.4944 -384.4944 108.32701 -39.566762 5.0688338 359.47895 -384.4944 0 849200 -384.49503 -384.49503 -7.2137157 -3.5854441 -4.9213113 -13.134392 -384.49503 0 849300 -384.49506 -384.49506 -4.3189354 -6.0082356 -6.3748244 -0.57374632 -384.49506 0 849400 -384.49506 -384.49506 -1.8492668 -2.3033782 -2.4729454 -0.77147684 -384.49506 0 849500 -384.49506 -384.49506 -0.2642714 -0.021554162 -0.30899585 -0.46226419 -384.49506 0 849600 -384.49506 -384.49506 -0.05566476 -0.014701377 -0.19947656 0.047183657 -384.49506 0 849700 -384.49506 -384.49506 -0.020693318 -0.033776088 -0.012712932 -0.015590933 -384.49506 0 849800 -384.49506 -384.49506 -0.026059656 -0.0071828218 -0.048462933 -0.022533212 -384.49506 0 849900 -384.49506 -384.49506 -0.0063145805 -0.004400785 -0.0076930958 -0.0068498606 -384.49506 0 850000 -384.49506 -384.49506 -5.8894572e-06 -1.4572122e-06 2.9401738e-07 -1.6505177e-05 -384.49506 0 850100 -384.49506 -384.49506 3.062141e-10 -4.8692692e-09 -1.4621057e-09 7.2500172e-09 -384.49506 0 850149 -384.49506 -384.49506 1.255398e-09 -3.8091095e-09 -3.1388044e-10 7.8891839e-09 -384.49506 0 Loop time of 1.01755 on 1 procs for 985 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 = -384.494403227 -384.495059562 -384.495059562 Force two-norm initial, final = 0.293314 6.91509e-12 Force max component initial, final = 0.277919 6.09903e-12 Final line search alpha, max atom move = 1 6.09903e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87768 | 0.87768 | 0.87768 | 0.0 | 86.25 Neigh | 0.023504 | 0.023504 | 0.023504 | 0.0 | 2.31 Comm | 0.028801 | 0.028801 | 0.028801 | 0.0 | 2.83 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.09 Other | | 0.08643 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 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 : 850149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850149 -384.47871 -384.47871 67.672184 -26.124786 2.8467504 226.29459 -384.47871 0 850200 -384.47897 -384.47897 -6.4542122 -1.4567809 -1.2784372 -16.627419 -384.47897 0 850300 -384.47898 -384.47898 -3.1775768 0.43285773 -0.55553435 -9.4100537 -384.47898 0 850400 -384.47898 -384.47898 0.011561561 -0.045625552 -0.069093586 0.14940382 -384.47898 0 850500 -384.47898 -384.47898 -0.060541632 0.064091892 -0.20683934 -0.03887745 -384.47898 0 850600 -384.47898 -384.47898 -0.016195674 0.14720692 -0.12484003 -0.070953915 -384.47898 0 850700 -384.47898 -384.47898 -0.0013107881 -0.0071633382 0.0028090161 0.00042195784 -384.47898 0 850800 -384.47898 -384.47898 -0.0056079926 -0.0048057865 -0.0054777413 -0.0065404501 -384.47898 0 850900 -384.47898 -384.47898 -7.073938e-07 2.9246525e-05 -3.1017754e-05 -3.5095231e-07 -384.47898 0 851000 -384.47898 -384.47898 -4.3473956e-07 -4.74791e-07 -4.281841e-07 -4.0124359e-07 -384.47898 0 851100 -384.47898 -384.47898 -4.5419235e-09 -1.4522374e-09 -1.2790786e-08 6.1725249e-10 -384.47898 0 851134 -384.47898 -384.47898 -4.1111144e-09 -6.4151751e-09 -5.9655059e-09 4.7337736e-11 -384.47898 0 Loop time of 1.15289 on 1 procs for 985 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 = -384.478707689 -384.47897776 -384.47897776 Force two-norm initial, final = 0.184688 7.26309e-12 Force max component initial, final = 0.174978 4.96099e-12 Final line search alpha, max atom move = 1 4.96099e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93252 | 0.93252 | 0.93252 | 0.0 | 80.89 Neigh | 0.074646 | 0.074646 | 0.074646 | 0.0 | 6.47 Comm | 0.057108 | 0.057108 | 0.057108 | 0.0 | 4.95 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.08 Other | | 0.0874 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851134 -384.47175 -384.47175 32.852665 -3.6821924 -3.0244154 105.2646 -384.47175 0 851200 -384.47181 -384.47181 -0.12450095 0.06056475 -5.5827803 5.1487127 -384.47181 0 851300 -384.47181 -384.47181 0.11442515 0.13791897 0.10335629 0.10200019 -384.47181 0 851400 -384.47181 -384.47181 0.064034442 0.20531916 0.00052781169 -0.013743642 -384.47181 0 851500 -384.47181 -384.47181 0.067024425 0.046840456 0.089537668 0.064695151 -384.47181 0 851600 -384.47181 -384.47181 -0.0011490748 -0.0021372052 -0.001726106 0.00041608664 -384.47181 0 851700 -384.47181 -384.47181 -0.00056449565 -0.0042368813 -0.0023682354 0.0049116297 -384.47181 0 851800 -384.47181 -384.47181 -0.00030148346 1.4854952e-05 -0.00059393671 -0.00032536864 -384.47181 0 851900 -384.47181 -384.47181 -4.8944628e-06 -2.7163316e-07 -1.1268275e-05 -3.1434808e-06 -384.47181 0 852000 -384.47181 -384.47181 1.9521552e-08 -5.7154386e-08 -1.0849472e-08 1.2656851e-07 -384.47181 0 852040 -384.47181 -384.47181 -4.7952451e-10 -9.5061851e-10 -6.4384869e-10 1.5589365e-10 -384.47181 0 Loop time of 1.01529 on 1 procs for 906 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.471753584 -384.471810796 -384.471810796 Force two-norm initial, final = 0.0853346 5.07328e-12 Force max component initial, final = 0.0814008 1.30797e-12 Final line search alpha, max atom move = 1 1.30797e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88871 | 0.88871 | 0.88871 | 0.0 | 87.53 Neigh | 0.014608 | 0.014608 | 0.014608 | 0.0 | 1.44 Comm | 0.026985 | 0.026985 | 0.026985 | 0.0 | 2.66 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.09 Other | | 0.08392 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 852040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852040 -384.47404 -384.47404 -4.1251726 23.589196 -15.071872 -20.892842 -384.47404 0 852100 -384.47405 -384.47405 -2.8699263 -2.7727495 -2.7137908 -3.1232386 -384.47405 0 852200 -384.47405 -384.47405 0.079955361 0.10764758 0.23490725 -0.10268875 -384.47405 0 852300 -384.47405 -384.47405 0.0072101052 -0.23192739 0.14945235 0.10410536 -384.47405 0 852400 -384.47405 -384.47405 -0.015602992 -0.016710257 -0.018516896 -0.011581822 -384.47405 0 852500 -384.47405 -384.47405 -0.038925529 -0.023736628 -0.049080078 -0.043959882 -384.47405 0 852600 -384.47405 -384.47405 -0.008904592 -0.0014724271 -0.016010323 -0.009231026 -384.47405 0 852700 -384.47405 -384.47405 -0.0037166423 -0.0054810705 -0.0039054659 -0.0017633905 -384.47405 0 852800 -384.47405 -384.47405 7.8823862e-05 8.9891709e-05 3.588226e-05 0.00011069762 -384.47405 0 852900 -384.47405 -384.47405 -1.7542537e-07 -1.1335609e-07 -5.8696801e-08 -3.5422322e-07 -384.47405 0 852952 -384.47405 -384.47405 7.2222487e-10 5.0439094e-10 -2.9734552e-09 4.6357388e-09 -384.47405 0 Loop time of 1.05714 on 1 procs for 912 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 = -384.474043079 -384.474053161 -384.474053161 Force two-norm initial, final = 0.0295295 1.03254e-11 Force max component initial, final = 0.0182421 3.58494e-12 Final line search alpha, max atom move = 1 3.58494e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92903 | 0.92903 | 0.92903 | 0.0 | 87.88 Neigh | 0.0037992 | 0.0037992 | 0.0037992 | 0.0 | 0.36 Comm | 0.029914 | 0.029914 | 0.029914 | 0.0 | 2.83 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.09 Other | | 0.0933 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852952 -384.48531 -384.48531 -45.563009 41.746611 -24.985298 -153.45034 -384.48531 0 853000 -384.48544 -384.48544 -9.4963007 -5.889429 -7.5065284 -15.092945 -384.48544 0 853100 -384.48545 -384.48545 -1.956274 0.47846594 0.13679114 -6.4840791 -384.48545 0 853200 -384.48545 -384.48545 0.052538422 0.20111152 -0.06120115 0.01770489 -384.48545 0 853300 -384.48545 -384.48545 0.012189989 0.085241719 -0.05214553 0.0034737782 -384.48545 0 853400 -384.48545 -384.48545 -0.00025905213 -0.001002423 0.0068701805 -0.0066449139 -384.48545 0 853500 -384.48545 -384.48545 3.073988e-05 -1.2743198e-05 0.00023217985 -0.00012721701 -384.48545 0 853600 -384.48545 -384.48545 3.9651233e-05 2.0904829e-05 4.9283578e-05 4.8765291e-05 -384.48545 0 853700 -384.48545 -384.48545 2.0676086e-07 2.1782334e-07 1.8206967e-07 2.2038958e-07 -384.48545 0 853718 -384.48545 -384.48545 5.7274921e-10 5.5688438e-08 7.4723301e-08 -1.2869349e-07 -384.48545 0 Loop time of 1.04994 on 1 procs for 766 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 = -384.48531474 -384.485446264 -384.485446264 Force two-norm initial, final = 0.130586 1.72992e-10 Force max component initial, final = 0.118666 9.95239e-11 Final line search alpha, max atom move = 1 9.95239e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92972 | 0.92972 | 0.92972 | 0.0 | 88.55 Neigh | 0.014234 | 0.014234 | 0.014234 | 0.0 | 1.36 Comm | 0.022067 | 0.022067 | 0.022067 | 0.0 | 2.10 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.07 Other | | 0.08304 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 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 : 853718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853718 -384.50476 -384.50476 -92.35287 41.470666 -28.307059 -290.22222 -384.50476 0 853800 -384.50518 -384.50518 -18.225356 -20.139873 -19.473316 -15.062877 -384.50518 0 853900 -384.50519 -384.50519 -4.5709404 -0.0074684734 0.069736913 -13.77509 -384.50519 0 854000 -384.5052 -384.5052 -1.5140865 0.18055434 0.20849513 -4.931309 -384.5052 0 854100 -384.5052 -384.5052 0.28443715 0.24756038 0.33693796 0.26881313 -384.5052 0 854200 -384.5052 -384.5052 0.33954244 0.34960533 0.10956508 0.55945692 -384.5052 0 854300 -384.5052 -384.5052 -0.084320038 -0.11696815 -0.19041428 0.054422316 -384.5052 0 854400 -384.5052 -384.5052 0.025158844 0.042874417 -0.012363497 0.044965612 -384.5052 0 854500 -384.5052 -384.5052 0.11241368 0.047788219 0.17620162 0.11325119 -384.5052 0 854600 -384.5052 -384.5052 0.020801529 0.037424386 0.0199061 0.0050740997 -384.5052 0 854700 -384.5052 -384.5052 0.0033206611 0.0092998486 0.0081203282 -0.0074581935 -384.5052 0 854800 -384.5052 -384.5052 -0.0021711429 0.0029198283 0.0028512905 -0.012284548 -384.5052 0 854900 -384.5052 -384.5052 8.8325364e-07 1.5031648e-05 8.7191473e-06 -2.1101034e-05 -384.5052 0 855000 -384.5052 -384.5052 4.0072196e-07 4.1426426e-07 1.0261261e-06 -2.3822448e-07 -384.5052 0 855020 -384.5052 -384.5052 2.0902472e-06 2.1953995e-06 1.6327982e-06 2.4425439e-06 -384.5052 0 Loop time of 2.00049 on 1 procs for 1302 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 = -384.504755198 -384.505202871 -384.505202871 Force two-norm initial, final = 0.238175 2.83983e-09 Force max component initial, final = 0.224424 1.88884e-09 Final line search alpha, max atom move = 1 1.88884e-09 Iterations, force evaluations = 1302 2604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5144 | 1.5144 | 1.5144 | 0.0 | 75.70 Neigh | 0.26336 | 0.26336 | 0.26336 | 0.0 | 13.16 Comm | 0.071882 | 0.071882 | 0.071882 | 0.0 | 3.59 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0054626 | 0.0054626 | 0.0054626 | 0.0 | 0.27 Other | | 0.1451 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 200 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855020 -384.53168 -384.53168 -136.00671 42.824641 -23.832737 -427.01205 -384.53168 0 855100 -384.53261 -384.53261 7.6637733 11.274812 19.861129 -8.144621 -384.53261 0 855200 -384.53263 -384.53263 6.7629685 9.6986159 11.332231 -0.74194129 -384.53263 0 855300 -384.53264 -384.53264 4.4041641 5.6225787 6.2579058 1.3320079 -384.53264 0 855400 -384.53264 -384.53264 1.8448613 1.4875027 2.7681556 1.2789256 -384.53264 0 855500 -384.53264 -384.53264 0.0086753326 -0.20288689 0.026837485 0.2020754 -384.53264 0 855600 -384.53264 -384.53264 0.026042591 0.0063679396 -0.064389258 0.13614909 -384.53264 0 855700 -384.53264 -384.53264 0.21717233 0.11423034 0.4770926 0.060194059 -384.53264 0 855800 -384.53264 -384.53264 0.011781862 0.0073641424 0.03156865 -0.0035872065 -384.53264 0 855820 -384.53264 -384.53264 0.0093868217 0.016234498 0.0063890505 0.0055369172 -384.53264 0 Loop time of 1.02264 on 1 procs for 800 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 = -384.531683784 -384.532637848 -384.532637848 Force two-norm initial, final = 0.346692 1.42391e-05 Force max component initial, final = 0.330162 1.25491e-05 Final line search alpha, max atom move = 1 1.25491e-05 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8046 | 0.8046 | 0.8046 | 0.0 | 78.68 Neigh | 0.098125 | 0.098125 | 0.098125 | 0.0 | 9.60 Comm | 0.032872 | 0.032872 | 0.032872 | 0.0 | 3.21 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.09 Other | | 0.08596 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 180 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855820 -384.56602 -384.56602 -176.35585 52.435231 -20.392385 -561.1104 -384.56602 0 855900 -384.56758 -384.56758 -15.414377 -4.680948 -1.2520994 -40.310085 -384.56758 0 856000 -384.56763 -384.56763 -4.2018147 -0.57938134 0.0031048275 -12.029168 -384.56763 0 856100 -384.56763 -384.56763 -1.7870385 0.21951674 0.64858409 -6.2292163 -384.56763 0 856200 -384.56764 -384.56764 -0.75481601 -2.5889467 0.32176494 0.0027337697 -384.56764 0 856300 -384.56764 -384.56764 -0.055708734 -0.014504325 -0.14573632 -0.0068855595 -384.56764 0 856400 -384.56764 -384.56764 -0.02748526 0.041353007 -0.016119602 -0.10768918 -384.56764 0 856500 -384.56764 -384.56764 -0.030189144 -0.079016092 -0.060561695 0.049010354 -384.56764 0 856600 -384.56764 -384.56764 0.001484359 0.00033757534 0.0023475358 0.0017679658 -384.56764 0 856700 -384.56764 -384.56764 2.8168671e-06 3.342656e-06 2.6929722e-06 2.4149733e-06 -384.56764 0 Loop time of 1.57049 on 1 procs for 880 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.56602436 -384.567635544 -384.567635544 Force two-norm initial, final = 0.453989 5.00746e-09 Force max component initial, final = 0.433764 2.58316e-09 Final line search alpha, max atom move = 1 2.58316e-09 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1311 | 1.1311 | 1.1311 | 0.0 | 72.02 Neigh | 0.24889 | 0.24889 | 0.24889 | 0.0 | 15.85 Comm | 0.051459 | 0.051459 | 0.051459 | 0.0 | 3.28 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.06 Other | | 0.138 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 266 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856700 -384.60822 -384.60822 -213.78875 62.122557 -21.776297 -681.7125 -384.60822 0 856800 -384.61058 -384.61058 -4.1101524 -21.555311 -3.3980748 12.622928 -384.61058 0 856900 -384.6106 -384.6106 0.51469129 0.55928064 -0.067139156 1.0519324 -384.6106 0 857000 -384.6106 -384.6106 -0.069249628 0.3303758 -0.7178034 0.17967872 -384.6106 0 857100 -384.6106 -384.6106 0.00057494267 0.0021636287 0.0030944793 -0.00353328 -384.6106 0 857200 -384.6106 -384.6106 0.0013487748 0.001342119 0.0017503353 0.00095387025 -384.6106 0 857300 -384.6106 -384.6106 3.0518209e-05 -0.00034715258 5.5813312e-05 0.00038289389 -384.6106 0 857400 -384.6106 -384.6106 1.092342e-05 5.8236703e-06 1.4040357e-05 1.2906232e-05 -384.6106 0 857460 -384.6106 -384.6106 9.5109994e-07 2.2656816e-06 -7.507865e-07 1.3384047e-06 -384.6106 0 Loop time of 0.877035 on 1 procs for 760 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 = -384.608220795 -384.610603686 -384.610603686 Force two-norm initial, final = 0.551171 2.12121e-09 Force max component initial, final = 0.526872 1.75035e-09 Final line search alpha, max atom move = 1 1.75035e-09 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71347 | 0.71347 | 0.71347 | 0.0 | 81.35 Neigh | 0.061911 | 0.061911 | 0.061911 | 0.0 | 7.06 Comm | 0.02724 | 0.02724 | 0.02724 | 0.0 | 3.11 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.09 Other | | 0.07349 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 119 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857460 -384.65874 -384.65874 -246.11386 67.297906 -23.481172 -782.15832 -384.65874 0 857500 -384.66182 -384.66182 14.469089 32.970096 8.6330576 1.8041137 -384.66182 0 857600 -384.66198 -384.66198 -23.534139 -31.639617 -7.5151711 -31.447631 -384.66198 0 857700 -384.66198 -384.66198 -2.4486169 0.28544517 -2.1590187 -5.4722772 -384.66198 0 857800 -384.66198 -384.66198 0.10816128 -0.058117531 0.43509699 -0.052495625 -384.66198 0 857900 -384.66198 -384.66198 0.16898355 0.19790019 0.23372766 0.075322804 -384.66198 0 858000 -384.66198 -384.66198 -0.014967062 -0.013733545 -0.015243817 -0.015923825 -384.66198 0 858100 -384.66198 -384.66198 0.0021352577 0.0013127138 0.004201456 0.00089160345 -384.66198 0 858200 -384.66198 -384.66198 0.0005399531 2.1667924e-05 0.0011851425 0.00041304884 -384.66198 0 858300 -384.66198 -384.66198 -2.6635676e-10 -2.852483e-10 9.7561562e-10 -1.4894376e-09 -384.66198 0 858400 -384.66198 -384.66198 -4.4034692e-09 -8.0646416e-09 -2.4105799e-09 -2.7351861e-09 -384.66198 0 858401 -384.66198 -384.66198 3.1095685e-09 -3.442082e-09 6.9012153e-09 5.8695723e-09 -384.66198 0 Loop time of 1.02787 on 1 procs for 941 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 = -384.658741811 -384.661984777 -384.661984777 Force two-norm initial, final = 0.633079 7.57903e-12 Force max component initial, final = 0.60433 5.33055e-12 Final line search alpha, max atom move = 1 5.33055e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85511 | 0.85511 | 0.85511 | 0.0 | 83.19 Neigh | 0.054135 | 0.054135 | 0.054135 | 0.0 | 5.27 Comm | 0.030693 | 0.030693 | 0.030693 | 0.0 | 2.99 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 0.10 Other | | 0.08674 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 107 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858401 -384.71748 -384.71748 -276.94778 55.369444 -30.375998 -855.83679 -384.71748 0 858500 -384.72143 -384.72143 -3.0668684 5.3910866 3.4796989 -18.071391 -384.72143 0 858600 -384.72147 -384.72147 -11.376215 -5.955643 -5.1885281 -22.984474 -384.72147 0 858700 -384.72148 -384.72148 -3.1754705 -1.2971539 -1.1253463 -7.1039114 -384.72148 0 858800 -384.72148 -384.72148 0.445319 0.022317207 1.4871525 -0.17351269 -384.72148 0 858900 -384.72148 -384.72148 -0.38232834 -0.51457124 -0.073937693 -0.55847609 -384.72148 0 859000 -384.72148 -384.72148 -0.41650653 -0.25821012 -0.55775226 -0.43355723 -384.72148 0 859100 -384.72148 -384.72148 -0.26715027 -0.23927395 -0.32653457 -0.23564229 -384.72148 0 859200 -384.72148 -384.72148 -0.08215881 -0.10434927 -0.11071416 -0.031412998 -384.72148 0 859300 -384.72148 -384.72148 -0.031900893 -0.018241487 -0.031628795 -0.045832396 -384.72148 0 859400 -384.72148 -384.72148 -0.043673919 -0.050957203 -0.048988872 -0.03107568 -384.72148 0 859500 -384.72148 -384.72148 0.021980628 0.07255287 -0.012640332 0.0060293461 -384.72148 0 859600 -384.72148 -384.72148 0.0082337749 0.0081285009 0.0068337982 0.0097390255 -384.72148 0 859603 -384.72148 -384.72148 -0.01116951 -0.0040630988 -0.014243933 -0.015201497 -384.72148 0 Loop time of 1.45647 on 1 procs for 1202 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.717477208 -384.721483695 -384.721483695 Force two-norm initial, final = 0.693329 1.82189e-05 Force max component initial, final = 0.661047 1.17435e-05 Final line search alpha, max atom move = 1 1.17435e-05 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.19 | 1.19 | 1.19 | 0.0 | 81.70 Neigh | 0.10665 | 0.10665 | 0.10665 | 0.0 | 7.32 Comm | 0.042448 | 0.042448 | 0.042448 | 0.0 | 2.91 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.001163 | 0.001163 | 0.001163 | 0.0 | 0.08 Other | | 0.116 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 222 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859603 -384.7832 -384.7832 -289.97013 44.311942 -24.550978 -889.67135 -384.7832 0 859700 -384.78771 -384.78771 -5.9501373 -6.0741673 -8.1408663 -3.6353782 -384.78771 0 859800 -384.78773 -384.78773 -0.13056359 -1.3552839 -2.575964 3.5395571 -384.78773 0 859900 -384.78773 -384.78773 -0.78231599 -2.7944944 0.34090819 0.10663823 -384.78773 0 860000 -384.78773 -384.78773 -0.016266095 0.022766218 -0.040462856 -0.031101646 -384.78773 0 860100 -384.78773 -384.78773 0.028719353 -0.0099060916 0.024189054 0.071875097 -384.78773 0 860200 -384.78773 -384.78773 0.0031907352 0.011528462 0.0046971497 -0.0066534065 -384.78773 0 860300 -384.78773 -384.78773 0.00055744746 -0.00068415244 0.00032706364 0.0020294312 -384.78773 0 860352 -384.78773 -384.78773 0.00024733204 0.00028691977 0.00029378673 0.00016128962 -384.78773 0 Loop time of 0.886618 on 1 procs for 749 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.783201084 -384.787731901 -384.787731901 Force two-norm initial, final = 0.722396 3.42612e-07 Force max component initial, final = 0.686941 2.26765e-07 Final line search alpha, max atom move = 1 2.26765e-07 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74023 | 0.74023 | 0.74023 | 0.0 | 83.49 Neigh | 0.049263 | 0.049263 | 0.049263 | 0.0 | 5.56 Comm | 0.025376 | 0.025376 | 0.025376 | 0.0 | 2.86 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.08 Other | | 0.07086 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860352 -384.85337 -384.85337 -286.60671 32.3942 -8.6096808 -883.60464 -384.85337 0 860400 -384.85792 -384.85792 -172.20068 -189.56361 -192.79322 -134.2452 -384.85792 0 860500 -384.85806 -384.85806 -5.5639179 -1.2377748 -11.525764 -3.9282145 -384.85806 0 860600 -384.85809 -384.85809 -3.8471122 0.97895375 -7.7363928 -4.7838975 -384.85809 0 860700 -384.85809 -384.85809 0.44781175 0.40286462 0.039078818 0.90149182 -384.85809 0 860800 -384.85809 -384.85809 0.034933892 0.042458577 0.019927768 0.042415332 -384.85809 0 860900 -384.85809 -384.85809 0.012227194 0.0094393844 0.0064914307 0.020750765 -384.85809 0 861000 -384.85809 -384.85809 0.0024587542 0.00046752982 0.0050264072 0.0018823256 -384.85809 0 861100 -384.85809 -384.85809 -0.00080071305 -0.00082646621 -0.00088091712 -0.00069475581 -384.85809 0 861200 -384.85809 -384.85809 -7.2656672e-08 2.8424561e-08 6.4418606e-09 -2.5283644e-07 -384.85809 0 861246 -384.85809 -384.85809 -4.4754799e-08 -4.8902457e-08 -5.6984155e-08 -2.8377785e-08 -384.85809 0 Loop time of 1.15882 on 1 procs for 894 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 = -384.853365243 -384.85808961 -384.85808961 Force two-norm initial, final = 0.719232 8.3678e-11 Force max component initial, final = 0.682018 4.39693e-11 Final line search alpha, max atom move = 1 4.39693e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96956 | 0.96956 | 0.96956 | 0.0 | 83.67 Neigh | 0.076208 | 0.076208 | 0.076208 | 0.0 | 6.58 Comm | 0.029216 | 0.029216 | 0.029216 | 0.0 | 2.52 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.08 Other | | 0.08266 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 Neighbor list builds = 122 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861246 -384.92419 -384.92419 -266.17167 17.271291 22.033838 -837.82015 -384.92419 0 861300 -384.92852 -384.92852 -19.731316 -39.410308 -41.146241 21.362601 -384.92852 0 861400 -384.92869 -384.92869 -20.197936 -20.433066 -39.666477 -0.49426613 -384.92869 0 861500 -384.9287 -384.9287 1.075517 1.2670899 1.6290717 0.3303894 -384.9287 0 861600 -384.9287 -384.9287 -0.53926123 -1.4568548 -0.34399671 0.1830678 -384.9287 0 861700 -384.9287 -384.9287 0.023709675 -0.023799146 0.14865304 -0.053724868 -384.9287 0 861800 -384.9287 -384.9287 -0.09748606 -0.0045624667 -0.13140537 -0.15649034 -384.9287 0 861900 -384.9287 -384.9287 -0.043332415 -0.19776362 -0.052948014 0.12071439 -384.9287 0 862000 -384.9287 -384.9287 0.0044036878 0.0054282828 0.0035517572 0.0042310234 -384.9287 0 862100 -384.9287 -384.9287 0.00018243431 0.0003357274 0.00025629872 -4.4723197e-05 -384.9287 0 862200 -384.9287 -384.9287 -5.9745319e-07 -6.5185969e-05 1.2718013e-05 5.0675596e-05 -384.9287 0 862300 -384.9287 -384.9287 1.5580457e-06 1.7269478e-06 1.9152324e-06 1.0319571e-06 -384.9287 0 862400 -384.9287 -384.9287 5.6368313e-08 6.7630737e-08 3.7287482e-08 6.4186721e-08 -384.9287 0 862459 -384.9287 -384.9287 -4.6024997e-08 -6.0854077e-08 -7.3958344e-08 -3.2625687e-09 -384.9287 0 Loop time of 1.40464 on 1 procs for 1213 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.924186483 -384.928701656 -384.928701656 Force two-norm initial, final = 0.684199 7.69596e-11 Force max component initial, final = 0.646468 5.70483e-11 Final line search alpha, max atom move = 1 5.70483e-11 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.203 | 1.203 | 1.203 | 0.0 | 85.65 Neigh | 0.046138 | 0.046138 | 0.046138 | 0.0 | 3.28 Comm | 0.03728 | 0.03728 | 0.03728 | 0.0 | 2.65 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.02 Modify | 0.0011926 | 0.0011926 | 0.0011926 | 0.0 | 0.08 Other | | 0.1167 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862459 -384.99105 -384.99105 -235.11123 -12.450984 59.233066 -752.11578 -384.99105 0 862500 -384.99478 -384.99478 16.847171 30.713166 22.417546 -2.5891977 -384.99478 0 862600 -384.9949 -384.9949 -0.018678401 -0.92028389 -1.1748069 2.0390556 -384.9949 0 862700 -384.9949 -384.9949 -0.11433777 0.15666229 -0.15491112 -0.34476449 -384.9949 0 862800 -384.9949 -384.9949 -0.064446654 -0.22007308 -0.022811895 0.049545009 -384.9949 0 862900 -384.9949 -384.9949 -0.46034365 -0.14901688 -0.44730556 -0.7847085 -384.9949 0 863000 -384.9949 -384.9949 -0.0010610536 -0.0079418992 0.013891208 -0.0091324693 -384.9949 0 863100 -384.9949 -384.9949 4.1331119e-06 -2.9886619e-05 3.6820349e-05 5.4656057e-06 -384.9949 0 863200 -384.9949 -384.9949 -1.5406248e-08 -2.6337479e-09 2.0102483e-08 -6.3687478e-08 -384.9949 0 863282 -384.9949 -384.9949 -3.0657826e-09 -2.6837255e-09 -3.342118e-09 -3.1715042e-09 -384.9949 0 Loop time of 0.864015 on 1 procs for 823 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 = -384.991052231 -384.994896697 -384.994896697 Force two-norm initial, final = 0.617568 4.85052e-12 Force max component initial, final = 0.580169 2.5772e-12 Final line search alpha, max atom move = 1 2.5772e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73862 | 0.73862 | 0.73862 | 0.0 | 85.49 Neigh | 0.025957 | 0.025957 | 0.025957 | 0.0 | 3.00 Comm | 0.024866 | 0.024866 | 0.024866 | 0.0 | 2.88 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.09 Other | | 0.0736 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 863282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863282 -385.04902 -385.04902 -193.78727 -55.081429 101.74242 -628.02281 -385.04902 0 863300 -385.05152 -385.05152 110.07245 49.587249 233.2702 47.359895 -385.05152 0 863400 -385.0518 -385.0518 4.5129736 1.2793156 4.0862253 8.1733798 -385.0518 0 863500 -385.05181 -385.05181 -0.53297002 1.0011917 -1.1957646 -1.4043372 -385.05181 0 863600 -385.05181 -385.05181 0.072468522 -0.030314096 0.10769663 0.14002303 -385.05181 0 863700 -385.05181 -385.05181 0.005074456 0.0058992624 0.01099782 -0.0016737143 -385.05181 0 863800 -385.05181 -385.05181 -0.00049603346 -0.0078146959 -0.0025945676 0.0089211631 -385.05181 0 863900 -385.05181 -385.05181 -0.00054409077 -0.0010452381 -0.00064706341 6.0029162e-05 -385.05181 0 864000 -385.05181 -385.05181 -5.5342364e-05 -4.57455e-05 -6.6756877e-05 -5.3524714e-05 -385.05181 0 864067 -385.05181 -385.05181 4.1735843e-09 -5.9003422e-08 1.8305429e-08 5.3218745e-08 -385.05181 0 Loop time of 0.950829 on 1 procs for 785 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 = -385.0490173 -385.05180637 -385.05180637 Force two-norm initial, final = 0.523396 1.39314e-10 Force max component initial, final = 0.484324 4.54892e-11 Final line search alpha, max atom move = 1 4.54892e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80015 | 0.80015 | 0.80015 | 0.0 | 84.15 Neigh | 0.038028 | 0.038028 | 0.038028 | 0.0 | 4.00 Comm | 0.027954 | 0.027954 | 0.027954 | 0.0 | 2.94 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.10 Other | | 0.08363 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 Neighbor list builds = 65 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 : 864067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864067 -385.09352 -385.09352 -140.45447 -104.06441 146.02055 -463.31955 -385.09352 0 864100 -385.09503 -385.09503 16.279517 -1.9501541 42.162443 8.6262628 -385.09503 0 864200 -385.09514 -385.09514 3.7672409 4.1928704 6.7906802 0.31817218 -385.09514 0 864300 -385.09515 -385.09515 -0.28832502 0.45240023 -0.74832533 -0.56904995 -385.09515 0 864400 -385.09515 -385.09515 0.92451025 -1.5193716 1.3284449 2.9644575 -385.09515 0 864500 -385.09515 -385.09515 -0.12230154 -0.15313716 -0.069784942 -0.14398251 -385.09515 0 864600 -385.09515 -385.09515 -0.017058605 -0.026728022 -0.014909531 -0.0095382629 -385.09515 0 864700 -385.09515 -385.09515 -0.0078333756 -0.0040202739 -0.011379263 -0.0081005895 -385.09515 0 864800 -385.09515 -385.09515 0.00027527912 0.0011168186 -0.00061348002 0.00032249878 -385.09515 0 864900 -385.09515 -385.09515 -3.0192203e-07 -5.2133082e-07 -8.761963e-08 -2.9681562e-07 -385.09515 0 864923 -385.09515 -385.09515 -4.6459141e-09 -8.9547643e-09 -1.3012579e-08 8.0296008e-09 -385.09515 0 Loop time of 1.2526 on 1 procs for 856 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 = -385.093518801 -385.09514627 -385.09514627 Force two-norm initial, final = 0.406215 8.48419e-11 Force max component initial, final = 0.357237 1.88627e-11 Final line search alpha, max atom move = 1 1.88627e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0892 | 1.0892 | 1.0892 | 0.0 | 86.96 Neigh | 0.029528 | 0.029528 | 0.029528 | 0.0 | 2.36 Comm | 0.044905 | 0.044905 | 0.044905 | 0.0 | 3.58 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.08 Other | | 0.08779 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 864923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864923 -385.12149 -385.12149 -82.752261 -156.32749 185.11251 -277.04181 -385.12149 0 865000 -385.12212 -385.12212 -1.8719951 -4.2938715 -2.0802351 0.75812125 -385.12212 0 865100 -385.12213 -385.12213 1.2616671 0.50568337 2.4472559 0.8320619 -385.12213 0 865200 -385.12213 -385.12213 0.13555785 -0.058569856 0.39364389 0.071599503 -385.12213 0 865300 -385.12213 -385.12213 -0.007857021 -0.058115333 0.0045162844 0.030027985 -385.12213 0 865400 -385.12213 -385.12213 -0.0055118558 -0.0068082231 -0.0043653043 -0.00536204 -385.12213 0 865500 -385.12213 -385.12213 -3.7693105e-05 0.00028337673 -0.00019331159 -0.00020314445 -385.12213 0 865600 -385.12213 -385.12213 -3.6331882e-07 -4.9388233e-07 -1.8461477e-06 1.2500735e-06 -385.12213 0 865700 -385.12213 -385.12213 -3.2345432e-07 -3.0487323e-08 -5.424725e-07 -3.9740313e-07 -385.12213 0 865778 -385.12213 -385.12213 1.2407662e-08 9.0085626e-09 -5.6332242e-09 3.3847649e-08 -385.12213 0 Loop time of 1.501 on 1 procs for 855 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 = -385.121489061 -385.122126244 -385.122126244 Force two-norm initial, final = 0.29632 2.82169e-11 Force max component initial, final = 0.21358 2.60973e-11 Final line search alpha, max atom move = 1 2.60973e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3314 | 1.3314 | 1.3314 | 0.0 | 88.70 Neigh | 0.013369 | 0.013369 | 0.013369 | 0.0 | 0.89 Comm | 0.035721 | 0.035721 | 0.035721 | 0.0 | 2.38 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.06 Other | | 0.1194 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22482 ave 22482 max 22482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22482 Ave neighs/atom = 193.81 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 : 865778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865778 -385.13219 -385.13219 -20.831179 -198.33925 216.32212 -80.476399 -385.13219 0 865800 -385.13231 -385.13231 -4.8306703 -7.7228544 -2.9440019 -3.8251545 -385.13231 0 865900 -385.13231 -385.13231 2.5397271 2.8128472 2.7966055 2.0097287 -385.13231 0 866000 -385.13232 -385.13232 -0.40450147 -0.59564885 0.069072475 -0.68692805 -385.13232 0 866100 -385.13232 -385.13232 -0.17547667 -0.023396445 -0.31921539 -0.18381819 -385.13232 0 866200 -385.13232 -385.13232 0.021257779 -0.043907964 0.11200739 -0.0043260876 -385.13232 0 866300 -385.13232 -385.13232 0.00045737778 0.0060235276 -0.0096686247 0.0050172304 -385.13232 0 866400 -385.13232 -385.13232 -3.4297324e-05 -0.00046318592 0.00055760153 -0.00019730758 -385.13232 0 866500 -385.13232 -385.13232 -3.0825507e-06 4.8918012e-05 -5.5679876e-05 -2.4857877e-06 -385.13232 0 866593 -385.13232 -385.13232 -5.7668448e-10 3.6483583e-08 -2.2203949e-08 -1.6009688e-08 -385.13232 0 Loop time of 1.09106 on 1 procs for 815 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 = -385.13218888 -385.132315335 -385.132315335 Force two-norm initial, final = 0.236795 3.68603e-11 Force max component initial, final = 0.166756 2.81301e-11 Final line search alpha, max atom move = 1 2.81301e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96596 | 0.96596 | 0.96596 | 0.0 | 88.53 Neigh | 0.0063746 | 0.0063746 | 0.0063746 | 0.0 | 0.58 Comm | 0.024474 | 0.024474 | 0.024474 | 0.0 | 2.24 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.07 Other | | 0.09329 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 866593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866593 -385.1275 -385.1275 25.347262 -234.00548 231.8468 78.200458 -385.1275 0 866600 -385.12759 -385.12759 0.83538339 3.0491001 -3.6941671 3.1512171 -385.12759 0 866700 -385.1276 -385.1276 -0.29574433 -1.0864268 -0.75011304 0.9493069 -385.1276 0 866800 -385.1276 -385.1276 0.043714165 -0.016883444 0.02870795 0.11931799 -385.1276 0 866900 -385.1276 -385.1276 0.047753994 0.043077223 0.046670205 0.053514553 -385.1276 0 867000 -385.1276 -385.1276 0.0030057176 0.0061852323 -8.1697057e-05 0.0029136175 -385.1276 0 867100 -385.1276 -385.1276 5.5525454e-05 0.00091010584 -0.00096879243 0.00022526295 -385.1276 0 867200 -385.1276 -385.1276 -0.0013258028 -0.0003635052 -0.0020505314 -0.0015633718 -385.1276 0 867300 -385.1276 -385.1276 0.00020100241 0.00020491761 0.00019579506 0.00020229456 -385.1276 0 867400 -385.1276 -385.1276 1.3063015e-09 1.2815247e-07 -1.0563518e-07 -1.8598379e-08 -385.1276 0 867405 -385.1276 -385.1276 1.2734446e-07 1.319886e-07 1.1938919e-07 1.306556e-07 -385.1276 0 Loop time of 1.58756 on 1 procs for 812 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.127502729 -385.127599973 -385.127599973 Force two-norm initial, final = 0.261839 1.80296e-10 Force max component initial, final = 0.180383 1.01778e-10 Final line search alpha, max atom move = 1 1.01778e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3624 | 1.3624 | 1.3624 | 0.0 | 85.82 Neigh | 0.0056891 | 0.0056891 | 0.0056891 | 0.0 | 0.36 Comm | 0.066289 | 0.066289 | 0.066289 | 0.0 | 4.18 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.0091052 | 0.0091052 | 0.0091052 | 0.0 | 0.57 Other | | 0.1439 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 867405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867405 -385.11112 -385.11112 53.665509 -256.30788 231.74316 185.56125 -385.11112 0 867500 -385.11143 -385.11143 1.2464537 1.2168805 1.2162895 1.3061909 -385.11143 0 867600 -385.11143 -385.11143 -0.53531892 -0.84975192 -0.022402662 -0.73380218 -385.11143 0 867700 -385.11143 -385.11143 0.0016054285 -0.092750145 0.011561044 0.086005387 -385.11143 0 867800 -385.11143 -385.11143 9.9570682e-06 0.002644227 0.001306522 -0.0039208778 -385.11143 0 867900 -385.11143 -385.11143 6.7704038e-07 2.424776e-06 -1.1359335e-06 7.4227871e-07 -385.11143 0 867951 -385.11143 -385.11143 7.0797708e-09 4.0759299e-08 6.960879e-09 -2.6480866e-08 -385.11143 0 Loop time of 0.580112 on 1 procs for 546 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 = -385.1111222 -385.111427844 -385.111427844 Force two-norm initial, final = 0.307141 3.9989e-11 Force max component initial, final = 0.197581 3.14329e-11 Final line search alpha, max atom move = 1 3.14329e-11 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50565 | 0.50565 | 0.50565 | 0.0 | 87.16 Neigh | 0.0067804 | 0.0067804 | 0.0067804 | 0.0 | 1.17 Comm | 0.01605 | 0.01605 | 0.01605 | 0.0 | 2.77 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.10 Other | | 0.0509 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22490 ave 22490 max 22490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22490 Ave neighs/atom = 193.879 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867951 -385.08726 -385.08726 69.200997 -256.17525 220.6012 243.17704 -385.08726 0 868000 -385.08774 -385.08774 1.7341655 5.9540179 3.4060825 -4.1576039 -385.08774 0 868100 -385.08775 -385.08775 -0.12445817 0.97232893 -1.5661544 0.22045092 -385.08775 0 868200 -385.08775 -385.08775 0.001692156 -0.00050671301 0.015923995 -0.010340814 -385.08775 0 868300 -385.08775 -385.08775 -0.0036797584 -0.0051941847 -0.0031814682 -0.0026636222 -385.08775 0 868386 -385.08775 -385.08775 0.00022231918 0.00064109448 -0.00021877393 0.00024463699 -385.08775 0 Loop time of 0.444358 on 1 procs for 435 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 = -385.087260413 -385.087748634 -385.087748634 Force two-norm initial, final = 0.329792 5.60759e-07 Force max component initial, final = 0.197491 4.94429e-07 Final line search alpha, max atom move = 1 4.94429e-07 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37681 | 0.37681 | 0.37681 | 0.0 | 84.80 Neigh | 0.017773 | 0.017773 | 0.017773 | 0.0 | 4.00 Comm | 0.012932 | 0.012932 | 0.012932 | 0.0 | 2.91 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.08 Other | | 0.0364 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22482 ave 22482 max 22482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22482 Ave neighs/atom = 193.81 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 : 868386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868386 -385.0597 -385.0597 83.400493 -217.15603 198.84688 268.51064 -385.0597 0 868400 -385.06022 -385.06022 -7.8513237 44.250339 -18.339582 -49.464729 -385.06022 0 868500 -385.06029 -385.06029 -3.6071094 -7.6042691 -1.6962578 -1.5208012 -385.06029 0 868600 -385.06029 -385.06029 0.71427882 0.88110004 0.15758056 1.1041559 -385.06029 0 868700 -385.06029 -385.06029 -0.064505909 0.020898634 -0.27759199 0.063175626 -385.06029 0 868800 -385.06029 -385.06029 -0.018241578 -0.022106129 -0.01669899 -0.015919615 -385.06029 0 868900 -385.06029 -385.06029 -9.6032922e-05 -0.00098651983 -0.0009568611 0.0016552822 -385.06029 0 869000 -385.06029 -385.06029 -0.00010102112 -0.00010244918 -8.9277153e-05 -0.00011133704 -385.06029 0 869100 -385.06029 -385.06029 -4.1544154e-07 -6.3808827e-07 -1.700578e-07 -4.3817856e-07 -385.06029 0 869156 -385.06029 -385.06029 -3.7149422e-08 -7.4864459e-08 -9.7069485e-09 -2.6876859e-08 -385.06029 0 Loop time of 0.978045 on 1 procs for 770 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 = -385.059698129 -385.060291754 -385.060291754 Force two-norm initial, final = 0.318733 7.01337e-11 Force max component initial, final = 0.207014 5.7739e-11 Final line search alpha, max atom move = 1 5.7739e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85623 | 0.85623 | 0.85623 | 0.0 | 87.54 Neigh | 0.010387 | 0.010387 | 0.010387 | 0.0 | 1.06 Comm | 0.023012 | 0.023012 | 0.023012 | 0.0 | 2.35 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.08 Other | | 0.08744 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 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 : 869156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869156 -385.03162 -385.03162 107.75288 -135.20614 172.58322 285.88156 -385.03162 0 869200 -385.0322 -385.0322 -13.184175 7.3478164 -13.99323 -32.907111 -385.0322 0 869300 -385.03222 -385.03222 -0.54119052 -5.2570201 -0.78580806 4.4192566 -385.03222 0 869400 -385.03222 -385.03222 -1.7779182 -1.7063363 -1.184465 -2.4429535 -385.03222 0 869500 -385.03222 -385.03222 0.1555326 0.1836585 0.042854877 0.24008444 -385.03222 0 869600 -385.03222 -385.03222 -0.0065652323 -0.18000771 0.11959952 0.040712494 -385.03222 0 869700 -385.03222 -385.03222 -0.073990123 -0.10015767 -0.024263891 -0.097548805 -385.03222 0 869800 -385.03222 -385.03222 0.077779176 0.064926578 0.056804831 0.11160612 -385.03222 0 869900 -385.03222 -385.03222 -0.0041751983 -0.0042978021 -0.0040968609 -0.004130932 -385.03222 0 869942 -385.03222 -385.03222 -0.00018100306 -0.0012641399 0.0012494197 -0.00052828899 -385.03222 0 Loop time of 0.915466 on 1 procs for 786 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.031620165 -385.032220479 -385.032220479 Force two-norm initial, final = 0.290989 1.45612e-06 Force max component initial, final = 0.220425 9.74982e-07 Final line search alpha, max atom move = 1 9.74982e-07 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7757 | 0.7757 | 0.7757 | 0.0 | 84.73 Neigh | 0.024913 | 0.024913 | 0.024913 | 0.0 | 2.72 Comm | 0.024509 | 0.024509 | 0.024509 | 0.0 | 2.68 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.08 Other | | 0.08943 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 869942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869942 -385.00567 -385.00567 126.62429 -40.274886 139.55293 280.59483 -385.00567 0 870000 -385.00616 -385.00616 -4.028616 -1.743094 -4.2968317 -6.0459222 -385.00616 0 870100 -385.00617 -385.00617 -0.90102013 -0.83411097 -0.1795229 -1.6894265 -385.00617 0 870200 -385.00617 -385.00617 0.21311017 0.072006768 -0.68803468 1.2553584 -385.00617 0 870300 -385.00617 -385.00617 -0.0049336759 0.20823942 -0.26658254 0.043542096 -385.00617 0 870400 -385.00617 -385.00617 0.022553085 0.0017125131 -0.040421296 0.10636804 -385.00617 0 870500 -385.00617 -385.00617 0.0076695095 0.0023070002 0.0051238948 0.015577634 -385.00617 0 870600 -385.00617 -385.00617 0.0001616197 -0.00042611686 3.2688948e-05 0.00087828702 -385.00617 0 870700 -385.00617 -385.00617 2.1859716e-06 -3.5114219e-05 6.7471788e-05 -2.5799654e-05 -385.00617 0 870717 -385.00617 -385.00617 -2.594665e-07 -4.1280464e-06 7.9565002e-07 2.5539969e-06 -385.00617 0 Loop time of 0.992464 on 1 procs for 775 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 = -385.00566638 -385.006168921 -385.006168921 Force two-norm initial, final = 0.255858 9.32642e-09 Force max component initial, final = 0.216374 3.18388e-09 Final line search alpha, max atom move = 1 3.18388e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84804 | 0.84804 | 0.84804 | 0.0 | 85.45 Neigh | 0.019916 | 0.019916 | 0.019916 | 0.0 | 2.01 Comm | 0.0559 | 0.0559 | 0.0559 | 0.0 | 5.63 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.08 Other | | 0.0677 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 870717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870717 -384.98415 -384.98415 130.30964 27.616813 104.66392 258.64819 -384.98415 0 870800 -384.98449 -384.98449 11.970605 6.6681989 12.829832 16.413784 -384.98449 0 870900 -384.9845 -384.9845 0.072701784 0.13370875 0.084102468 0.00029412961 -384.9845 0 871000 -384.9845 -384.9845 0.02461505 0.038784636 0.084332975 -0.049272461 -384.9845 0 871068 -384.9845 -384.9845 0.058387854 0.13898235 0.00063081361 0.035550399 -384.9845 0 Loop time of 0.419347 on 1 procs for 351 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 = -384.984146802 -384.984498641 -384.984498641 Force two-norm initial, final = 0.225436 0.00011586 Force max component initial, final = 0.199474 0.0001072 Final line search alpha, max atom move = 1 0.0001072 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34739 | 0.34739 | 0.34739 | 0.0 | 82.84 Neigh | 0.028008 | 0.028008 | 0.028008 | 0.0 | 6.68 Comm | 0.011733 | 0.011733 | 0.011733 | 0.0 | 2.80 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.08 Other | | 0.0318 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 871068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871068 -384.96925 -384.96925 101.93883 49.134266 61.200978 195.48126 -384.96925 0 871100 -384.96941 -384.96941 -10.688827 19.961901 -29.230841 -22.797542 -384.96941 0 871200 -384.96942 -384.96942 -4.8606278 -11.284948 -8.4399373 5.1430023 -384.96942 0 871300 -384.96942 -384.96942 0.088053121 -0.17202619 -0.053690639 0.48987619 -384.96942 0 871400 -384.96942 -384.96942 -0.1566807 0.139348 -0.044991448 -0.56439865 -384.96942 0 871500 -384.96942 -384.96942 0.10126525 0.094743539 0.077722604 0.13132961 -384.96942 0 871600 -384.96942 -384.96942 -0.0013426695 -0.0014287781 -0.00033725604 -0.0022619744 -384.96942 0 871626 -384.96942 -384.96942 -0.0017880681 -0.0013228176 -0.0024249668 -0.0016164199 -384.96942 0 Loop time of 0.737076 on 1 procs for 558 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 = -384.969248675 -384.969418053 -384.969418053 Force two-norm initial, final = 0.167602 2.47251e-06 Force max component initial, final = 0.150777 1.87065e-06 Final line search alpha, max atom move = 1 1.87065e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62908 | 0.62908 | 0.62908 | 0.0 | 85.35 Neigh | 0.035289 | 0.035289 | 0.035289 | 0.0 | 4.79 Comm | 0.018929 | 0.018929 | 0.018929 | 0.0 | 2.57 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.08 Other | | 0.05307 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871626 -384.96249 -384.96249 50.294131 36.081232 13.043182 101.75798 -384.96249 0 871700 -384.96253 -384.96253 0.34960125 -0.88143643 0.16894901 1.7612912 -384.96253 0 871800 -384.96253 -384.96253 -0.14839424 -0.3647791 -0.24158641 0.1611828 -384.96253 0 871900 -384.96253 -384.96253 -0.040030601 -0.10966063 0.025729225 -0.036160395 -384.96253 0 872000 -384.96253 -384.96253 -0.0020274501 0.007558042 0.0055223121 -0.019162704 -384.96253 0 872100 -384.96253 -384.96253 -0.0019725371 -0.0019370431 -0.0020662793 -0.0019142888 -384.96253 0 872200 -384.96253 -384.96253 2.2014616e-05 2.9224313e-05 3.9904823e-05 -3.0852866e-06 -384.96253 0 872300 -384.96253 -384.96253 -3.1272294e-08 9.455097e-08 -2.1776918e-07 2.9401325e-08 -384.96253 0 872326 -384.96253 -384.96253 3.9152128e-09 1.3921145e-08 3.6751896e-09 -5.8506963e-09 -384.96253 0 Loop time of 0.72122 on 1 procs for 700 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 = -384.962494802 -384.962530935 -384.962530935 Force two-norm initial, final = 0.0852593 2.60802e-11 Force max component initial, final = 0.0784949 1.07389e-11 Final line search alpha, max atom move = 1 1.07389e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63123 | 0.63123 | 0.63123 | 0.0 | 87.52 Neigh | 0.0049226 | 0.0049226 | 0.0049226 | 0.0 | 0.68 Comm | 0.019994 | 0.019994 | 0.019994 | 0.0 | 2.77 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.10 Other | | 0.06421 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872326 -384.96415 -384.96415 -13.074975 5.6446102 -35.162961 -9.7065736 -384.96415 0 872400 -384.96417 -384.96417 4.5915244 2.7879929 5.7516266 5.2349536 -384.96417 0 872500 -384.96417 -384.96417 -0.16375843 1.4001511 -1.7211744 -0.17025194 -384.96417 0 872600 -384.96417 -384.96417 -0.17349733 -0.21377819 -0.16100122 -0.1457126 -384.96417 0 872700 -384.96417 -384.96417 -0.0054361517 0.0098086206 0.0011813154 -0.027298391 -384.96417 0 872800 -384.96417 -384.96417 -4.9238875e-07 -5.1735738e-07 -1.3180943e-07 -8.2799945e-07 -384.96417 0 872900 -384.96417 -384.96417 3.0793375e-08 -3.3422411e-07 4.2866847e-07 -2.0642415e-09 -384.96417 0 872940 -384.96417 -384.96417 -3.3134667e-08 -4.6203789e-08 -3.3338448e-08 -1.9861765e-08 -384.96417 0 Loop time of 0.830888 on 1 procs for 614 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 = -384.964149458 -384.964173855 -384.964173855 Force two-norm initial, final = 0.0346326 4.90981e-11 Force max component initial, final = 0.0271257 3.56421e-11 Final line search alpha, max atom move = 1 3.56421e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73681 | 0.73681 | 0.73681 | 0.0 | 88.68 Neigh | 0.0016811 | 0.0016811 | 0.0016811 | 0.0 | 0.20 Comm | 0.017682 | 0.017682 | 0.017682 | 0.0 | 2.13 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.07 Other | | 0.07398 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872940 -384.97323 -384.97323 -78.903934 -20.579338 -82.163991 -133.96847 -384.97323 0 873000 -384.97339 -384.97339 -9.4940133 -4.5841922 -9.9108357 -13.987012 -384.97339 0 873100 -384.9734 -384.9734 -0.56447899 0.056588313 -1.0581242 -0.69190108 -384.9734 0 873200 -384.9734 -384.9734 0.26988223 0.71569111 -0.8253356 0.91929119 -384.9734 0 873300 -384.9734 -384.9734 2.2324465e-05 -0.0022694263 0.0021437879 0.00019261182 -384.9734 0 873400 -384.9734 -384.9734 -2.1331485e-05 -2.715443e-05 -1.8754453e-05 -1.8085571e-05 -384.9734 0 873500 -384.9734 -384.9734 -9.4217893e-07 -2.2969524e-06 -1.0901545e-07 -4.2056896e-07 -384.9734 0 873587 -384.9734 -384.9734 1.4980914e-08 2.5311697e-08 8.7668793e-09 1.0864166e-08 -384.9734 0 Loop time of 0.758147 on 1 procs for 647 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 = -384.9732251 -384.973397187 -384.973397187 Force two-norm initial, final = 0.130716 2.42632e-11 Force max component initial, final = 0.103346 1.95242e-11 Final line search alpha, max atom move = 1 1.95242e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66115 | 0.66115 | 0.66115 | 0.0 | 87.21 Neigh | 0.0082393 | 0.0082393 | 0.0082393 | 0.0 | 1.09 Comm | 0.019428 | 0.019428 | 0.019428 | 0.0 | 2.56 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.09 Other | | 0.06851 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 873587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873587 -384.98827 -384.98827 -128.44999 -15.192147 -123.35232 -246.80549 -384.98827 0 873600 -384.98864 -384.98864 -13.499641 -19.535278 -27.490627 6.5269832 -384.98864 0 873700 -384.9887 -384.9887 5.8472233 12.329442 19.048878 -13.83665 -384.9887 0 873800 -384.98871 -384.98871 -0.71335694 1.3604615 0.58198227 -4.0825146 -384.98871 0 873900 -384.98871 -384.98871 0.18987442 0.12480376 -0.33286866 0.77768815 -384.98871 0 874000 -384.98871 -384.98871 0.024156201 0.034588843 0.062884561 -0.025004802 -384.98871 0 874099 -384.98871 -384.98871 -0.049594215 -0.06738465 -0.020554379 -0.060843615 -384.98871 0 Loop time of 0.654765 on 1 procs for 512 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 = -384.988274466 -384.988706762 -384.988706762 Force two-norm initial, final = 0.223712 8.76185e-05 Force max component initial, final = 0.190374 5.19688e-05 Final line search alpha, max atom move = 1 5.19688e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53415 | 0.53415 | 0.53415 | 0.0 | 81.58 Neigh | 0.051668 | 0.051668 | 0.051668 | 0.0 | 7.89 Comm | 0.018904 | 0.018904 | 0.018904 | 0.0 | 2.89 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.08 Other | | 0.04942 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 104 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874099 -385.00795 -385.00795 -154.23359 34.933585 -160.50506 -337.12929 -385.00795 0 874100 -385.00798 -385.00798 95.580609 195.96185 80.156604 10.623375 -385.00798 0 874200 -385.00865 -385.00865 9.4709043 9.0462474 6.3812457 12.98522 -385.00865 0 874300 -385.00865 -385.00865 0.57299531 0.42757346 0.45562993 0.83578256 -385.00865 0 874400 -385.00866 -385.00866 0.3307591 0.61203984 0.19191519 0.18832228 -385.00866 0 874500 -385.00866 -385.00866 -0.37080735 -2.3943443 0.81068004 0.47124225 -385.00866 0 874600 -385.00866 -385.00866 -0.14154247 -0.16509878 -0.069957295 -0.18957134 -385.00866 0 874700 -385.00866 -385.00866 -0.00049146375 -0.0026071365 -0.0048965691 0.0060293144 -385.00866 0 874800 -385.00866 -385.00866 0.00019691823 0.00021249461 0.00017398175 0.00020427831 -385.00866 0 874875 -385.00866 -385.00866 5.6636872e-06 5.8337777e-06 5.7161951e-06 5.4410888e-06 -385.00866 0 Loop time of 0.808879 on 1 procs for 776 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 = -385.007950386 -385.008655209 -385.008655209 Force two-norm initial, final = 0.301114 8.22091e-09 Force max component initial, final = 0.260011 4.49808e-09 Final line search alpha, max atom move = 1 4.49808e-09 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68958 | 0.68958 | 0.68958 | 0.0 | 85.25 Neigh | 0.026605 | 0.026605 | 0.026605 | 0.0 | 3.29 Comm | 0.023552 | 0.023552 | 0.023552 | 0.0 | 2.91 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.09 Other | | 0.06826 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874875 -385.03073 -385.03073 -151.71533 112.26626 -191.26374 -376.1485 -385.03073 0 874900 -385.03148 -385.03148 -14.843329 -45.009518 -11.485719 11.96525 -385.03148 0 875000 -385.0316 -385.0316 6.1489343 9.5257944 10.525286 -1.6042776 -385.0316 0 875100 -385.0316 -385.0316 0.30620915 0.82942022 -0.85766653 0.94687376 -385.0316 0 875188 -385.0316 -385.0316 -0.087417083 -0.10012383 -0.038472169 -0.12365525 -385.0316 0 Loop time of 0.378608 on 1 procs for 313 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 = -385.030734758 -385.031604998 -385.031604998 Force two-norm initial, final = 0.348291 0.000159217 Force max component initial, final = 0.290055 9.53615e-05 Final line search alpha, max atom move = 1 9.53615e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27978 | 0.27978 | 0.27978 | 0.0 | 73.90 Neigh | 0.057285 | 0.057285 | 0.057285 | 0.0 | 15.13 Comm | 0.013032 | 0.013032 | 0.013032 | 0.0 | 3.44 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.08 Other | | 0.02816 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 115 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875188 -385.0541 -385.0541 -134.83295 182.4579 -219.12333 -367.83343 -385.0541 0 875200 -385.05476 -385.05476 166.44406 168.38804 127.22982 203.71431 -385.05476 0 875300 -385.05492 -385.05492 4.171639 10.600847 -5.0019202 6.91599 -385.05492 0 875400 -385.05492 -385.05492 -0.19579215 1.3596502 -0.4974525 -1.4495741 -385.05492 0 875500 -385.05492 -385.05492 -0.55771367 0.069600453 -0.85047397 -0.89226749 -385.05492 0 875600 -385.05492 -385.05492 -0.030212872 -0.036419134 -0.020557324 -0.033662159 -385.05492 0 875700 -385.05492 -385.05492 0.019503243 0.019436186 0.027800763 0.011272779 -385.05492 0 875800 -385.05492 -385.05492 6.9065771e-05 -4.9522068e-05 -4.1100563e-05 0.00029781994 -385.05492 0 875900 -385.05492 -385.05492 2.9042055e-07 1.3373909e-06 -1.3346013e-06 8.68472e-07 -385.05492 0 876000 -385.05492 -385.05492 6.9429194e-08 4.7181415e-08 8.9285033e-08 7.1821135e-08 -385.05492 0 876026 -385.05492 -385.05492 -1.866023e-08 -4.1187987e-08 -8.1515456e-08 6.6722754e-08 -385.05492 0 Loop time of 1.25609 on 1 procs for 838 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 = -385.054097198 -385.054918154 -385.054918154 Force two-norm initial, final = 0.369095 8.86208e-11 Force max component initial, final = 0.28359 6.28471e-11 Final line search alpha, max atom move = 1 6.28471e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0408 | 1.0408 | 1.0408 | 0.0 | 82.86 Neigh | 0.053905 | 0.053905 | 0.053905 | 0.0 | 4.29 Comm | 0.024281 | 0.024281 | 0.024281 | 0.0 | 1.93 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.06 Other | | 0.1361 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 876026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876026 -385.07407 -385.07407 -99.544922 229.70574 -237.65214 -290.68836 -385.07407 0 876100 -385.07462 -385.07462 -0.051022371 -0.42663641 -3.3132674 3.5868367 -385.07462 0 876200 -385.07464 -385.07464 0.37355108 -2.7818288 2.2191883 1.6832938 -385.07464 0 876300 -385.07464 -385.07464 0.058608751 -0.074320964 0.11190735 0.13823986 -385.07464 0 876400 -385.07464 -385.07464 0.059860124 -0.19492739 0.16450875 0.20999901 -385.07464 0 876500 -385.07464 -385.07464 0.010140855 0.0052171743 0.014624879 0.010580512 -385.07464 0 876600 -385.07464 -385.07464 0.00032260706 -0.00043328532 0.0016299763 -0.00022886982 -385.07464 0 876700 -385.07464 -385.07464 3.0517536e-05 1.9656029e-05 5.1295982e-05 2.0600598e-05 -385.07464 0 876800 -385.07464 -385.07464 2.3563582e-07 1.6941456e-08 1.5487791e-07 5.3508809e-07 -385.07464 0 876900 -385.07464 -385.07464 1.0095781e-08 1.1191495e-08 4.0272298e-09 1.5068618e-08 -385.07464 0 876901 -385.07464 -385.07464 -3.7923002e-09 -6.5335892e-09 -1.9539116e-08 1.4695804e-08 -385.07464 0 Loop time of 0.976345 on 1 procs for 875 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 = -385.074069423 -385.074638613 -385.074638613 Force two-norm initial, final = 0.34643 1.96846e-11 Force max component initial, final = 0.224079 1.50635e-11 Final line search alpha, max atom move = 1 1.50635e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84044 | 0.84044 | 0.84044 | 0.0 | 86.08 Neigh | 0.028745 | 0.028745 | 0.028745 | 0.0 | 2.94 Comm | 0.026723 | 0.026723 | 0.026723 | 0.0 | 2.74 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.09 Other | | 0.07943 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 876901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876901 -385.08575 -385.08575 -46.493879 253.79356 -243.87769 -149.39751 -385.08575 0 877000 -385.08597 -385.08597 -4.4946471 1.3946483 -4.8581323 -10.020457 -385.08597 0 877100 -385.08597 -385.08597 -0.66479508 -0.88472344 -0.7291514 -0.38051038 -385.08597 0 877200 -385.08597 -385.08597 -0.37129142 0.10961269 -0.97174328 -0.25174367 -385.08597 0 877300 -385.08597 -385.08597 -0.046117334 0.10490886 -0.10564613 -0.13761473 -385.08597 0 877400 -385.08597 -385.08597 0.028166662 0.060221941 0.10376531 -0.079487263 -385.08597 0 877500 -385.08597 -385.08597 -0.0015438936 -0.010128052 -0.00024385942 0.0057402305 -385.08597 0 877539 -385.08597 -385.08597 0.00060186341 0.00032385671 0.0027621345 -0.001280401 -385.08597 0 Loop time of 0.701604 on 1 procs for 638 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 = -385.085746456 -385.085973665 -385.085973665 Force two-norm initial, final = 0.297341 2.66837e-06 Force max component initial, final = 0.195613 2.12943e-06 Final line search alpha, max atom move = 1 2.12943e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60022 | 0.60022 | 0.60022 | 0.0 | 85.55 Neigh | 0.013343 | 0.013343 | 0.013343 | 0.0 | 1.90 Comm | 0.026293 | 0.026293 | 0.026293 | 0.0 | 3.75 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.09 Other | | 0.06096 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 Neighbor list builds = 29 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 : 877539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877539 -385.08433 -385.08433 21.094111 255.08096 -236.63415 44.835523 -385.08433 0 877600 -385.08442 -385.08442 12.393557 9.9668275 19.096059 8.1177842 -385.08442 0 877700 -385.08442 -385.08442 3.776529 1.0927686 3.9376096 6.299209 -385.08442 0 877800 -385.08442 -385.08442 0.31328775 -0.041660555 0.73596835 0.24555545 -385.08442 0 877900 -385.08442 -385.08442 0.010516848 0.0013061637 -0.17342238 0.20366676 -385.08442 0 878000 -385.08442 -385.08442 -0.00064340155 -0.0041921792 -0.0028982682 0.0051602427 -385.08442 0 878100 -385.08442 -385.08442 -2.9335518e-05 -4.115911e-05 -2.3420592e-05 -2.3426851e-05 -385.08442 0 878198 -385.08442 -385.08442 -8.2873641e-09 -2.8543106e-08 1.6106906e-08 -1.2425892e-08 -385.08442 0 Loop time of 0.668781 on 1 procs for 659 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 = -385.084326864 -385.084423089 -385.084423089 Force two-norm initial, final = 0.270949 3.30544e-11 Force max component initial, final = 0.196592 2.19919e-11 Final line search alpha, max atom move = 1 2.19919e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58708 | 0.58708 | 0.58708 | 0.0 | 87.78 Neigh | 0.0040398 | 0.0040398 | 0.0040398 | 0.0 | 0.60 Comm | 0.018563 | 0.018563 | 0.018563 | 0.0 | 2.78 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.09 Other | | 0.05834 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 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 : 878198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878198 -385.06667 -385.06667 100.57476 234.75646 -211.13741 278.10523 -385.06667 0 878200 -385.06675 -385.06675 -2.4322926 10.029918 28.562158 -45.888954 -385.06675 0 878300 -385.06718 -385.06718 -3.616281 -5.1486277 4.6599808 -10.360196 -385.06718 0 878400 -385.06719 -385.06719 -3.7801528 -4.4933195 -2.5736288 -4.2735101 -385.06719 0 878500 -385.06719 -385.06719 0.16252921 0.073474596 0.20161878 0.21249427 -385.06719 0 878600 -385.06719 -385.06719 0.034733122 -0.087044255 0.080791482 0.11045214 -385.06719 0 878700 -385.06719 -385.06719 0.018521562 0.0086247418 0.039977391 0.0069625541 -385.06719 0 878800 -385.06719 -385.06719 0.0090568492 0.0050165127 0.012166907 0.0099871279 -385.06719 0 878900 -385.06719 -385.06719 0.010609118 0.0049559782 0.0057829596 0.021088417 -385.06719 0 879000 -385.06719 -385.06719 0.00059539762 -0.0027838018 0.0010205557 0.0035494389 -385.06719 0 879100 -385.06719 -385.06719 4.6031466e-05 7.7425041e-05 -3.243119e-05 9.3100547e-05 -385.06719 0 879200 -385.06719 -385.06719 3.6389257e-06 -7.2393851e-07 6.7123747e-06 4.9283409e-06 -385.06719 0 879300 -385.06719 -385.06719 -6.3826828e-07 -5.9123848e-07 -6.5612295e-07 -6.6744341e-07 -385.06719 0 879386 -385.06719 -385.06719 -1.823174e-10 2.4911681e-09 -3.5470843e-09 5.0896399e-10 -385.06719 0 Loop time of 2.50694 on 1 procs for 1188 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.066671128 -385.067186168 -385.067186168 Force two-norm initial, final = 0.331263 6.05231e-12 Force max component initial, final = 0.214341 2.73493e-12 Final line search alpha, max atom move = 1 2.73493e-12 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1232 | 2.1232 | 2.1232 | 0.0 | 84.69 Neigh | 0.025419 | 0.025419 | 0.025419 | 0.0 | 1.01 Comm | 0.070653 | 0.070653 | 0.070653 | 0.0 | 2.82 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.0013187 | 0.0013187 | 0.0013187 | 0.0 | 0.05 Other | | 0.2861 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22474 ave 22474 max 22474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22474 Ave neighs/atom = 193.741 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 : 879386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879386 -385.03253 -385.03253 184.35337 198.38008 -170.26214 524.94217 -385.03253 0 879400 -385.03383 -385.03383 -198.49583 -144.80674 -322.70695 -127.97381 -385.03383 0 879500 -385.03413 -385.03413 -2.2106873 -1.9420057 -2.2239365 -2.4661197 -385.03413 0 879600 -385.03413 -385.03413 -1.2083054 -0.81476712 -1.3271923 -1.4829569 -385.03413 0 879700 -385.03413 -385.03413 0.08556651 -0.080817889 0.29845033 0.039067088 -385.03413 0 879800 -385.03413 -385.03413 0.062787977 -0.091497267 0.27253025 0.0073309507 -385.03413 0 879900 -385.03413 -385.03413 0.0077198036 0.0061722239 0.011750096 0.0052370913 -385.03413 0 880000 -385.03413 -385.03413 8.2904685e-06 0.0001167977 -0.00011096686 1.9040565e-05 -385.03413 0 880100 -385.03413 -385.03413 -6.6200471e-06 -7.7216688e-06 -9.2026661e-06 -2.9358062e-06 -385.03413 0 880168 -385.03413 -385.03413 1.3054022e-07 1.2177314e-07 1.3917991e-07 1.3066759e-07 -385.03413 0 Loop time of 0.796521 on 1 procs for 782 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 = -385.032529169 -385.034128402 -385.034128402 Force two-norm initial, final = 0.469992 1.75018e-10 Force max component initial, final = 0.404631 1.0733e-10 Final line search alpha, max atom move = 1 1.0733e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67911 | 0.67911 | 0.67911 | 0.0 | 85.26 Neigh | 0.025068 | 0.025068 | 0.025068 | 0.0 | 3.15 Comm | 0.023263 | 0.023263 | 0.023263 | 0.0 | 2.92 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.09 Other | | 0.06817 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 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 : 880168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880168 -384.9847 -384.9847 248.73182 143.28041 -122.16017 725.07523 -384.9847 0 880200 -384.98746 -384.98746 -12.380293 7.3503876 -16.987763 -27.503505 -384.98746 0 880300 -384.98769 -384.98769 -4.1039246 -6.2287288 0.92363803 -7.0066832 -384.98769 0 880400 -384.98769 -384.98769 -0.27440049 0.20552498 -0.66018868 -0.36853777 -384.98769 0 880500 -384.9877 -384.9877 -0.36514365 0.078131917 -0.41960056 -0.75396229 -384.9877 0 880600 -384.9877 -384.9877 0.036693647 0.0044073091 -0.49899472 0.60466835 -384.9877 0 880700 -384.9877 -384.9877 -0.0012285821 0.0035043256 -0.00174737 -0.0054427019 -384.9877 0 880732 -384.9877 -384.9877 0.0021394551 0.0070303032 0.0070226796 -0.0076346176 -384.9877 0 Loop time of 0.586101 on 1 procs for 564 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 = -384.984698122 -384.987695144 -384.987695144 Force two-norm initial, final = 0.605228 1.04121e-05 Force max component initial, final = 0.559006 5.88459e-06 Final line search alpha, max atom move = 1 5.88459e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48322 | 0.48322 | 0.48322 | 0.0 | 82.45 Neigh | 0.035109 | 0.035109 | 0.035109 | 0.0 | 5.99 Comm | 0.017938 | 0.017938 | 0.017938 | 0.0 | 3.06 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.09 Other | | 0.04922 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880732 -384.92757 -384.92757 282.49534 75.273436 -77.978588 850.19119 -384.92757 0 880800 -384.9316 -384.9316 -4.3859203 8.3188802 -28.24108 6.7644387 -384.9316 0 880900 -384.93168 -384.93168 -4.7518553 -6.1966044 -4.2298652 -3.8290962 -384.93168 0 881000 -384.93168 -384.93168 -0.38856333 -0.34581602 -0.49755453 -0.32231944 -384.93168 0 881100 -384.93168 -384.93168 -0.26773554 0.4011692 -1.0565907 -0.14778514 -384.93168 0 881200 -384.93168 -384.93168 -0.015549509 -0.045021225 0.0093638616 -0.010991164 -384.93168 0 881300 -384.93168 -384.93168 -0.0001219757 -0.00028423106 0.00027934772 -0.00036104376 -384.93168 0 881400 -384.93168 -384.93168 -0.00015613331 -7.1094339e-05 -0.00036800453 -2.9301048e-05 -384.93168 0 881500 -384.93168 -384.93168 4.6466242e-07 5.9297243e-07 4.7761016e-07 3.2340468e-07 -384.93168 0 881527 -384.93168 -384.93168 -1.2262266e-09 -3.2953172e-08 -1.4867016e-08 4.4141509e-08 -384.93168 0 Loop time of 0.811188 on 1 procs for 795 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 = -384.92756624 -384.931680481 -384.931680481 Force two-norm initial, final = 0.696307 4.4214e-11 Force max component initial, final = 0.655643 3.40319e-11 Final line search alpha, max atom move = 1 3.40319e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67699 | 0.67699 | 0.67699 | 0.0 | 83.46 Neigh | 0.039402 | 0.039402 | 0.039402 | 0.0 | 4.86 Comm | 0.024711 | 0.024711 | 0.024711 | 0.0 | 3.05 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.09 Other | | 0.0692 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881527 -384.86521 -384.86521 289.91064 7.0707933 -39.777785 902.43892 -384.86521 0 881600 -384.86985 -384.86985 -12.086992 -5.6053346 -21.264498 -9.3911436 -384.86985 0 881700 -384.86991 -384.86991 -0.13525611 2.8089519 -2.4485539 -0.76616632 -384.86991 0 881800 -384.86991 -384.86991 -0.59722872 -0.58740819 -0.41863212 -0.78564586 -384.86991 0 881900 -384.86991 -384.86991 0.10100298 0.17042722 -0.16057854 0.29316027 -384.86991 0 882000 -384.86992 -384.86992 0.20749588 0.077284543 0.41967859 0.12552451 -384.86992 0 882100 -384.86992 -384.86992 0.064141656 0.15795001 0.049253934 -0.014778972 -384.86992 0 882200 -384.86992 -384.86992 0.1135997 0.25678115 0.11488244 -0.030864496 -384.86992 0 882300 -384.86992 -384.86992 0.040719555 0.042484694 0.077266078 0.0024078941 -384.86992 0 882400 -384.86992 -384.86992 0.0047926705 0.0082452592 0.0067354416 -0.00060268924 -384.86992 0 882477 -384.86992 -384.86992 -0.032075228 -0.0016456311 -0.055491225 -0.039088829 -384.86992 0 Loop time of 0.960227 on 1 procs for 950 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 = -384.865206271 -384.869915181 -384.869915181 Force two-norm initial, final = 0.73731 5.33149e-05 Force max component initial, final = 0.696145 4.28206e-05 Final line search alpha, max atom move = 1 4.28206e-05 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8121 | 0.8121 | 0.8121 | 0.0 | 84.57 Neigh | 0.034961 | 0.034961 | 0.034961 | 0.0 | 3.64 Comm | 0.028953 | 0.028953 | 0.028953 | 0.0 | 3.02 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.10 Other | | 0.08311 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882477 -384.80113 -384.80113 284.98732 -46.516963 -9.2858951 910.7648 -384.80113 0 882500 -384.80562 -384.80562 -66.306765 -79.200161 -52.115947 -67.604187 -384.80562 0 882600 -384.80594 -384.80594 0.93087958 7.0206937 -0.52809074 -3.6999642 -384.80594 0 882700 -384.80596 -384.80596 -0.27260178 2.7992738 -4.2530868 0.63600768 -384.80596 0 882800 -384.80596 -384.80596 -0.99521719 -1.4899699 -0.84239426 -0.6532874 -384.80596 0 882900 -384.80596 -384.80596 -0.089125967 -0.2336716 0.022716619 -0.056422921 -384.80596 0 883000 -384.80596 -384.80596 -0.10059244 -0.077167965 -0.25657506 0.031965714 -384.80596 0 883100 -384.80596 -384.80596 -0.016637611 -0.019817472 -0.0048785374 -0.025216823 -384.80596 0 883200 -384.80596 -384.80596 -0.0037587233 -0.0096104383 -0.0023758614 0.00071012981 -384.80596 0 883300 -384.80596 -384.80596 -1.8283776e-05 2.8490388e-05 -6.6058022e-05 -1.7283694e-05 -384.80596 0 883400 -384.80596 -384.80596 -2.1073934e-07 -6.5678861e-07 -7.3330006e-07 7.5787064e-07 -384.80596 0 883478 -384.80596 -384.80596 1.0197418e-08 1.035882e-08 9.3966812e-09 1.0836753e-08 -384.80596 0 Loop time of 1.08688 on 1 procs for 1001 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.801133661 -384.805958827 -384.805958827 Force two-norm initial, final = 0.74615 1.87184e-11 Force max component initial, final = 0.702783 8.3603e-12 Final line search alpha, max atom move = 1 8.3603e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8954 | 0.8954 | 0.8954 | 0.0 | 82.38 Neigh | 0.06215 | 0.06215 | 0.06215 | 0.0 | 5.72 Comm | 0.033576 | 0.033576 | 0.033576 | 0.0 | 3.09 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 0.10 Other | | 0.09444 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883478 -384.73855 -384.73855 282.29835 -73.16626 13.817212 906.2441 -384.73855 0 883500 -384.74293 -384.74293 39.745009 34.095692 26.788847 58.350488 -384.74293 0 883600 -384.74321 -384.74321 -3.7783466 -5.9270614 -11.48978 6.0818016 -384.74321 0 883700 -384.74322 -384.74322 -3.8375015 -7.4351873 -7.582271 3.5049539 -384.74322 0 883800 -384.74322 -384.74322 2.7490008 0.52973642 0.3211117 7.3961541 -384.74322 0 883900 -384.74322 -384.74322 2.0814771 1.6344506 2.9480412 1.6619396 -384.74322 0 884000 -384.74322 -384.74322 -0.090749458 -0.039851345 -0.11319995 -0.11919708 -384.74322 0 884100 -384.74322 -384.74322 0.010467647 0.030831678 -0.0085991076 0.0091703712 -384.74322 0 884200 -384.74322 -384.74322 -0.0016043377 -0.001816735 -0.0033589927 0.0003627147 -384.74322 0 884300 -384.74322 -384.74322 -8.6810226e-06 -5.5292302e-06 -6.2271271e-06 -1.428671e-05 -384.74322 0 884400 -384.74322 -384.74322 2.4266584e-08 2.6445658e-08 3.1175957e-08 1.5178136e-08 -384.74322 0 884448 -384.74322 -384.74322 6.7857737e-09 2.0766581e-08 -4.6643956e-09 4.2551354e-09 -384.74322 0 Loop time of 0.991306 on 1 procs for 970 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 = -384.738545515 -384.743218758 -384.743218758 Force two-norm initial, final = 0.743043 1.78185e-11 Force max component initial, final = 0.699511 1.60381e-11 Final line search alpha, max atom move = 1 1.60381e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81487 | 0.81487 | 0.81487 | 0.0 | 82.20 Neigh | 0.060808 | 0.060808 | 0.060808 | 0.0 | 6.13 Comm | 0.030973 | 0.030973 | 0.030973 | 0.0 | 3.12 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.09 Other | | 0.08353 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 131 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884448 -384.68048 -384.68048 271.26532 -86.255445 21.824365 878.22705 -384.68048 0 884500 -384.68457 -384.68457 8.9726984 11.215468 -0.53644633 16.239074 -384.68457 0 884600 -384.68467 -384.68467 -0.32658093 -0.94990138 0.85179593 -0.88163733 -384.68467 0 884700 -384.68467 -384.68467 1.1358495 1.6911091 0.91189789 0.80454141 -384.68467 0 884800 -384.68467 -384.68467 0.067588678 -1.2943215 0.017324026 1.4797635 -384.68467 0 884900 -384.68467 -384.68467 -0.12903999 0.27029177 -0.40628184 -0.25112989 -384.68467 0 885000 -384.68467 -384.68467 -0.04498027 -0.18752725 0.17562299 -0.12303655 -384.68467 0 885100 -384.68467 -384.68467 -0.064508015 -0.0039310846 -0.070998382 -0.11859458 -384.68467 0 885200 -384.68467 -384.68467 0.032514317 0.025568816 0.029759571 0.042214566 -384.68467 0 885300 -384.68467 -384.68467 0.0039139722 0.0035286476 0.0040780044 0.0041352646 -384.68467 0 885400 -384.68467 -384.68467 0.00070412682 0.00068876168 0.00075485014 0.00066876863 -384.68467 0 885500 -384.68467 -384.68467 0.00013667629 0.00013047908 0.0001364339 0.0001431159 -384.68467 0 885575 -384.68467 -384.68467 2.2164104e-08 2.1679352e-08 -4.8313651e-08 9.312661e-08 -384.68467 0 Loop time of 1.07446 on 1 procs for 1127 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 = -384.680481139 -384.684674729 -384.684674729 Force two-norm initial, final = 0.71915 8.93004e-11 Force max component initial, final = 0.678103 7.18945e-11 Final line search alpha, max atom move = 1 7.18945e-11 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91656 | 0.91656 | 0.91656 | 0.0 | 85.30 Neigh | 0.032547 | 0.032547 | 0.032547 | 0.0 | 3.03 Comm | 0.031997 | 0.031997 | 0.031997 | 0.0 | 2.98 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.09 Other | | 0.09213 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885575 -384.6765 -384.6765 50.342964 18.84417 -16.257814 148.44254 -384.6765 0 885600 -384.67659 -384.67659 4.3476398 5.9325424 1.7134054 5.3969717 -384.67659 0 885700 -384.6766 -384.6766 1.0813597 1.9519015 2.0831594 -0.79098178 -384.6766 0 885800 -384.6766 -384.6766 0.063035085 0.12236573 0.044987322 0.021752202 -384.6766 0 885900 -384.6766 -384.6766 0.057594195 0.097826073 0.037699434 0.037257079 -384.6766 0 886000 -384.6766 -384.6766 0.0047963808 0.00067190886 0.012655396 0.001061838 -384.6766 0 886100 -384.6766 -384.6766 -1.4204023e-05 -0.00080751397 0.0019871843 -0.0012222824 -384.6766 0 886200 -384.6766 -384.6766 -1.7973828e-05 0.00029273628 -0.00028753255 -5.9125209e-05 -384.6766 0 886300 -384.6766 -384.6766 1.3908539e-07 -3.7703351e-06 -4.0329692e-06 8.2205605e-06 -384.6766 0 886400 -384.6766 -384.6766 -3.8056888e-08 -4.3458054e-08 -1.9727505e-08 -5.0985104e-08 -384.6766 0 886432 -384.6766 -384.6766 1.3954006e-08 1.5409214e-08 1.3926042e-08 1.2526762e-08 -384.6766 0 Loop time of 0.866135 on 1 procs for 857 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 = -384.676504379 -384.676599889 -384.676599889 Force two-norm initial, final = 0.120193 2.05979e-11 Force max component initial, final = 0.114654 1.19024e-11 Final line search alpha, max atom move = 1 1.19024e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74528 | 0.74528 | 0.74528 | 0.0 | 86.05 Neigh | 0.018009 | 0.018009 | 0.018009 | 0.0 | 2.08 Comm | 0.025317 | 0.025317 | 0.025317 | 0.0 | 2.92 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.09 Other | | 0.07657 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886432 -384.62077 -384.62077 264.76221 -75.847356 31.179058 838.95493 -384.62077 0 886500 -384.62432 -384.62432 34.492856 35.985142 46.326138 21.167287 -384.62432 0 886600 -384.62436 -384.62436 -3.0772342 -5.8427018 -1.5968333 -1.7921674 -384.62436 0 886700 -384.62436 -384.62436 -0.08052512 0.030062869 -0.26298254 -0.0086556893 -384.62436 0 886800 -384.62436 -384.62436 -0.067359691 0.15549816 -0.14463804 -0.21293919 -384.62436 0 886900 -384.62436 -384.62436 -0.087315809 -0.25499644 0.0021371394 -0.0090881244 -384.62436 0 886958 -384.62436 -384.62436 -0.0079262712 -0.008126306 0.0010092582 -0.016661766 -384.62436 0 Loop time of 0.599447 on 1 procs for 526 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 = -384.620768927 -384.624356002 -384.624356002 Force two-norm initial, final = 0.684383 2.07622e-05 Force max component initial, final = 0.648028 1.28682e-05 Final line search alpha, max atom move = 1 1.28682e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49363 | 0.49363 | 0.49363 | 0.0 | 82.35 Neigh | 0.03478 | 0.03478 | 0.03478 | 0.0 | 5.80 Comm | 0.018437 | 0.018437 | 0.018437 | 0.0 | 3.08 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.09 Other | | 0.05194 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 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 : 886958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886958 -384.57655 -384.57655 216.72009 -89.163333 14.339267 724.98433 -384.57655 0 887000 -384.57916 -384.57916 -99.089316 -132.92949 -44.134537 -120.20392 -384.57916 0 887100 -384.57924 -384.57924 -28.585801 -38.274547 -39.994296 -7.48856 -384.57924 0 887200 -384.57926 -384.57926 -6.3188527 -8.3530928 -8.7059963 -1.897469 -384.57926 0 887300 -384.57926 -384.57926 -1.0492938 -1.3910043 -1.4645111 -0.29236596 -384.57926 0 887400 -384.57926 -384.57926 -1.9588934 -1.6853853 -2.3340591 -1.8572359 -384.57926 0 887500 -384.57926 -384.57926 0.22200721 0.35464539 -0.081436808 0.39281303 -384.57926 0 887600 -384.57926 -384.57926 0.015232095 0.032044864 0.0043967518 0.0092546699 -384.57926 0 887700 -384.57926 -384.57926 -0.0034145788 0.012261038 -0.010140058 -0.012364716 -384.57926 0 887800 -384.57926 -384.57926 5.5667245e-05 0.00013055227 0.00022684449 -0.00019039502 -384.57926 0 887900 -384.57926 -384.57926 0.00015056114 9.279786e-05 0.00026475773 9.4127831e-05 -384.57926 0 888000 -384.57926 -384.57926 1.3853999e-07 2.4668129e-07 -3.4243764e-07 5.1137631e-07 -384.57926 0 888100 -384.57926 -384.57926 5.328009e-08 7.4563619e-08 5.3986803e-08 3.1289847e-08 -384.57926 0 888107 -384.57926 -384.57926 -1.1425917e-09 -1.0884735e-09 -2.7616871e-09 4.223856e-10 -384.57926 0 Loop time of 1.27111 on 1 procs for 1149 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 = -384.576550337 -384.579261478 -384.579261478 Force two-norm initial, final = 0.59248 3.45444e-12 Force max component initial, final = 0.560168 2.13436e-12 Final line search alpha, max atom move = 1 2.13436e-12 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.013 | 1.013 | 1.013 | 0.0 | 79.69 Neigh | 0.11094 | 0.11094 | 0.11094 | 0.0 | 8.73 Comm | 0.041135 | 0.041135 | 0.041135 | 0.0 | 3.24 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.02 Modify | 0.0011456 | 0.0011456 | 0.0011456 | 0.0 | 0.09 Other | | 0.1046 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 248 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888107 -384.53924 -384.53924 173.87948 -83.778676 3.6844722 601.73263 -384.53924 0 888200 -384.541 -384.541 -6.1875124 -13.767179 -15.548404 10.753046 -384.541 0 888300 -384.54103 -384.54103 -9.0175079 -13.014645 -13.506718 -0.53116114 -384.54103 0 888400 -384.54103 -384.54103 -3.6344165 -4.5962477 -4.7262014 -1.5808003 -384.54103 0 888500 -384.54103 -384.54103 -0.17908297 -0.085658345 0.11641259 -0.56800315 -384.54103 0 888600 -384.54103 -384.54103 -0.06203636 -0.31029405 0.031468456 0.092716518 -384.54103 0 888700 -384.54103 -384.54103 -0.11405802 -0.21462852 0.015003994 -0.14254952 -384.54103 0 888800 -384.54103 -384.54103 -0.0096829406 -0.028344107 0.0022141429 -0.0029188573 -384.54103 0 888900 -384.54103 -384.54103 9.3193539e-05 8.4918852e-05 9.8856981e-05 9.5804785e-05 -384.54103 0 888978 -384.54103 -384.54103 7.1660024e-07 5.3325207e-06 -3.247115e-06 6.4395044e-08 -384.54103 0 Loop time of 0.972773 on 1 procs for 871 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 = -384.539237143 -384.54103193 -384.54103193 Force two-norm initial, final = 0.492575 1.7299e-08 Force max component initial, final = 0.465063 4.12272e-09 Final line search alpha, max atom move = 1 4.12272e-09 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76278 | 0.76278 | 0.76278 | 0.0 | 78.41 Neigh | 0.098454 | 0.098454 | 0.098454 | 0.0 | 10.12 Comm | 0.031702 | 0.031702 | 0.031702 | 0.0 | 3.26 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.09 Other | | 0.07881 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 192 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888978 -384.50842 -384.50842 132.25742 -64.888067 -3.8889501 465.54929 -384.50842 0 889000 -384.50947 -384.50947 -10.658814 18.867326 11.252727 -62.096494 -384.50947 0 889100 -384.50954 -384.50954 -6.817756 0.49692588 0.38067172 -21.330866 -384.50954 0 889200 -384.50955 -384.50955 -2.1639318 0.11069563 0.092122745 -6.6946138 -384.50955 0 889300 -384.50955 -384.50955 -2.8186365 -2.0126141 -2.0594874 -4.3838081 -384.50955 0 889400 -384.50956 -384.50956 -0.006876989 0.20507496 -0.42430037 0.19859444 -384.50956 0 889500 -384.50956 -384.50956 0.16526987 0.16622707 0.19308587 0.13649666 -384.50956 0 889600 -384.50956 -384.50956 0.27678263 0.40305431 0.21044473 0.21684886 -384.50956 0 889700 -384.50956 -384.50956 -0.052747027 0.58819887 -0.69455565 -0.051884301 -384.50956 0 889800 -384.50956 -384.50956 -0.032937825 -0.019024159 -0.05034006 -0.029449256 -384.50956 0 889900 -384.50956 -384.50956 0.0049140253 0.018939044 0.00086207837 -0.0050590462 -384.50956 0 890000 -384.50956 -384.50956 -0.00053097588 -0.0007241253 0.00013885585 -0.0010076582 -384.50956 0 890100 -384.50956 -384.50956 -4.4773162e-07 1.5199092e-05 -1.92761e-05 2.7338126e-06 -384.50956 0 890200 -384.50956 -384.50956 -1.853369e-08 1.3218162e-07 -4.9593938e-08 -1.3818875e-07 -384.50956 0 890258 -384.50956 -384.50956 -6.5701362e-09 -6.0840873e-09 -1.6421272e-08 2.7949509e-09 -384.50956 0 Loop time of 1.39385 on 1 procs for 1280 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 = -384.508417629 -384.509555185 -384.509555185 Force two-norm initial, final = 0.381545 1.39226e-11 Force max component initial, final = 0.359885 1.26963e-11 Final line search alpha, max atom move = 1 1.26963e-11 Iterations, force evaluations = 1280 2560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.116 | 1.116 | 1.116 | 0.0 | 80.07 Neigh | 0.11582 | 0.11582 | 0.11582 | 0.0 | 8.31 Comm | 0.044502 | 0.044502 | 0.044502 | 0.0 | 3.19 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.02 Modify | 0.001317 | 0.001317 | 0.001317 | 0.0 | 0.09 Other | | 0.1159 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 224 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890258 -384.48467 -384.48467 99.945903 -40.364109 -3.3447377 343.54656 -384.48467 0 890300 -384.48527 -384.48527 -24.769581 -23.161803 -46.130078 -5.0168612 -384.48527 0 890400 -384.48529 -384.48529 -9.1918062 -12.525153 -12.604142 -2.4461229 -384.48529 0 890500 -384.48529 -384.48529 -1.8399222 -2.3304113 -2.3317059 -0.8576494 -384.48529 0 890600 -384.48529 -384.48529 0.087428088 0.13932805 0.05982359 0.063132623 -384.48529 0 890700 -384.48529 -384.48529 -0.086110736 0.051284271 -0.17476295 -0.13485353 -384.48529 0 890800 -384.48529 -384.48529 -0.0011407587 0.0011444922 -0.0040472351 -0.00051953309 -384.48529 0 890900 -384.48529 -384.48529 -0.00022782737 -0.00049777212 0.00015358588 -0.00033929587 -384.48529 0 891000 -384.48529 -384.48529 -6.6305265e-05 -4.1484034e-05 -3.9602695e-05 -0.00011782907 -384.48529 0 891044 -384.48529 -384.48529 1.4181168e-07 -9.6879655e-07 -1.1667961e-06 2.5610277e-06 -384.48529 0 Loop time of 0.849874 on 1 procs for 786 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 = -384.484674051 -384.485289854 -384.485289854 Force two-norm initial, final = 0.28106 2.30864e-09 Force max component initial, final = 0.265621 1.98004e-09 Final line search alpha, max atom move = 1 1.98004e-09 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68966 | 0.68966 | 0.68966 | 0.0 | 81.15 Neigh | 0.062544 | 0.062544 | 0.062544 | 0.0 | 7.36 Comm | 0.0266 | 0.0266 | 0.0266 | 0.0 | 3.13 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.09 Other | | 0.07018 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 126 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891044 -384.46893 -384.46893 62.276694 -22.739277 -2.7174096 212.28677 -384.46893 0 891100 -384.46917 -384.46917 6.3837812 12.89829 10.519901 -4.2668471 -384.46917 0 891200 -384.46918 -384.46918 4.6350634 6.1486189 6.0699215 1.6866497 -384.46918 0 891300 -384.46918 -384.46918 -0.38345304 -0.17128415 -0.035421949 -0.94365303 -384.46918 0 891343 -384.46918 -384.46918 -0.068484817 -0.088147526 -0.063501583 -0.053805341 -384.46918 0 Loop time of 0.334104 on 1 procs for 299 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.468933836 -384.46917642 -384.46917642 Force two-norm initial, final = 0.173518 0.000118374 Force max component initial, final = 0.164156 6.81693e-05 Final line search alpha, max atom move = 1 6.81693e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26072 | 0.26072 | 0.26072 | 0.0 | 78.04 Neigh | 0.035365 | 0.035365 | 0.035365 | 0.0 | 10.59 Comm | 0.010924 | 0.010924 | 0.010924 | 0.0 | 3.27 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.10 Other | | 0.02671 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 72 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 : 891343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891343 -384.46215 -384.46215 27.82171 -2.3387114 -7.9526901 93.756531 -384.46215 0 891400 -384.4622 -384.4622 1.9929607 1.5290024 1.5111508 2.9387289 -384.4622 0 891500 -384.4622 -384.4622 -0.062256301 -0.092341528 -0.038890723 -0.055536653 -384.4622 0 891600 -384.4622 -384.4622 0.07049326 0.10221397 0.043955004 0.065310805 -384.4622 0 891700 -384.4622 -384.4622 1.199685e-06 0.0003877381 0.000273431 -0.00065757005 -384.4622 0 891800 -384.4622 -384.4622 -9.099946e-07 -1.327746e-06 -5.0390928e-07 -8.9832852e-07 -384.4622 0 891900 -384.4622 -384.4622 -7.1545577e-08 -1.3174891e-07 -8.8746004e-08 5.8581853e-09 -384.4622 0 891949 -384.4622 -384.4622 4.0323533e-09 1.9541722e-09 7.2984769e-09 2.8444108e-09 -384.4622 0 Loop time of 0.634718 on 1 procs for 606 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 = -384.462148057 -384.462197226 -384.462197226 Force two-norm initial, final = 0.0766153 8.3094e-12 Force max component initial, final = 0.072505 5.64439e-12 Final line search alpha, max atom move = 1 5.64439e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55297 | 0.55297 | 0.55297 | 0.0 | 87.12 Neigh | 0.0055726 | 0.0055726 | 0.0055726 | 0.0 | 0.88 Comm | 0.018079 | 0.018079 | 0.018079 | 0.0 | 2.85 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.12 Other | | 0.05722 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 891949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891949 -384.46482 -384.46482 -8.1589718 23.881663 -16.742464 -31.616114 -384.46482 0 892000 -384.46483 -384.46483 0.473763 0.44647529 0.40431518 0.57049853 -384.46483 0 892100 -384.46483 -384.46483 -0.0034472412 -0.086673912 0.036356332 0.039975856 -384.46483 0 892200 -384.46483 -384.46483 -0.011166773 -0.01196746 0.0024319814 -0.023964842 -384.46483 0 892300 -384.46483 -384.46483 -0.028995268 -0.035003649 -0.031923221 -0.020058933 -384.46483 0 892400 -384.46483 -384.46483 0.0030849821 0.0048981426 0.0021221912 0.0022346124 -384.46483 0 892500 -384.46483 -384.46483 2.8524008e-05 3.0244848e-05 -7.371135e-06 6.2698311e-05 -384.46483 0 892600 -384.46483 -384.46483 5.1334362e-06 -4.4127689e-06 2.1014848e-05 -1.2017709e-06 -384.46483 0 892700 -384.46483 -384.46483 2.5060324e-07 2.3478889e-07 2.7423595e-07 2.4278487e-07 -384.46483 0 892734 -384.46483 -384.46483 -7.3231812e-09 -2.5922553e-09 -1.1285318e-08 -8.0919706e-09 -384.46483 0 Loop time of 0.815585 on 1 procs for 785 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 = -384.464820757 -384.46483314 -384.46483314 Force two-norm initial, final = 0.0356364 1.54514e-11 Force max component initial, final = 0.0244505 8.72769e-12 Final line search alpha, max atom move = 1 8.72769e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71727 | 0.71727 | 0.71727 | 0.0 | 87.95 Neigh | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.10 Comm | 0.022708 | 0.022708 | 0.022708 | 0.0 | 2.78 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.10 Other | | 0.0738 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 892734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892734 -384.47667 -384.47667 -47.662028 40.031397 -22.893178 -160.1243 -384.47667 0 892800 -384.47681 -384.47681 3.9389199 -0.76272927 0.40930695 12.170182 -384.47681 0 892900 -384.47682 -384.47682 2.0846162 -1.2302025 -0.45305916 7.9371102 -384.47682 0 893000 -384.47682 -384.47682 0.3131024 0.046645422 -0.45307959 1.3457414 -384.47682 0 893100 -384.47682 -384.47682 -0.041862974 0.38882911 -0.63129376 0.11687573 -384.47682 0 893200 -384.47682 -384.47682 0.031237501 0.032916038 0.036916247 0.023880218 -384.47682 0 893300 -384.47682 -384.47682 0.0042090913 0.022116432 0.0084716169 -0.017960775 -384.47682 0 893400 -384.47682 -384.47682 -0.0074627611 -0.0063215906 -0.0065914158 -0.0094752769 -384.47682 0 893500 -384.47682 -384.47682 -1.3240592e-05 2.8368644e-05 -0.0002790355 0.00021094507 -384.47682 0 893600 -384.47682 -384.47682 -3.7604033e-05 -4.9498162e-05 -3.9128026e-05 -2.4185911e-05 -384.47682 0 893700 -384.47682 -384.47682 -2.5101054e-08 -3.9898117e-08 -1.3784547e-07 1.0244042e-07 -384.47682 0 893716 -384.47682 -384.47682 -2.809534e-09 6.969849e-10 -2.2180946e-09 -6.9074923e-09 -384.47682 0 Loop time of 1.02537 on 1 procs for 982 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 = -384.476674709 -384.476817464 -384.476817464 Force two-norm initial, final = 0.135119 1.04513e-11 Force max component initial, final = 0.123832 5.34204e-12 Final line search alpha, max atom move = 1 5.34204e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87803 | 0.87803 | 0.87803 | 0.0 | 85.63 Neigh | 0.027974 | 0.027974 | 0.027974 | 0.0 | 2.73 Comm | 0.029822 | 0.029822 | 0.029822 | 0.0 | 2.91 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.09 Other | | 0.08839 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 58 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 : 893716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893716 -384.49688 -384.49688 -95.070035 38.531936 -25.794709 -297.94733 -384.49688 0 893800 -384.49733 -384.49733 6.0438927 4.7607881 -10.188528 23.559418 -384.49733 0 893900 -384.49734 -384.49734 2.9234785 0.48776289 -1.8112721 10.093945 -384.49734 0 894000 -384.49734 -384.49734 0.69404469 0.020676798 -0.22519753 2.2866548 -384.49734 0 894100 -384.49734 -384.49734 -0.15030767 -0.30124223 -0.34876925 0.19908846 -384.49734 0 894200 -384.49734 -384.49734 0.39674265 0.82270591 0.36127943 0.0062426154 -384.49734 0 894300 -384.49734 -384.49734 0.017590711 0.024678593 0.021594195 0.0064993453 -384.49734 0 894400 -384.49734 -384.49734 0.0099396876 0.012073049 0.0043402389 0.013405775 -384.49734 0 894500 -384.49734 -384.49734 0.010792505 0.010529891 0.0075879295 0.014259693 -384.49734 0 894600 -384.49734 -384.49734 2.9358781e-05 1.2556778e-05 7.6898062e-05 -1.3784982e-06 -384.49734 0 894700 -384.49734 -384.49734 8.327155e-07 1.2548497e-06 5.2800286e-07 7.1529395e-07 -384.49734 0 894797 -384.49734 -384.49734 -5.4275862e-09 -8.3255735e-09 -7.9504326e-09 -6.7523877e-12 -384.49734 0 Loop time of 1.13035 on 1 procs for 1081 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 = -384.496878568 -384.497340338 -384.497340338 Force two-norm initial, final = 0.243763 1.87236e-11 Force max component initial, final = 0.230406 6.43711e-12 Final line search alpha, max atom move = 1 6.43711e-12 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97087 | 0.97087 | 0.97087 | 0.0 | 85.89 Neigh | 0.027779 | 0.027779 | 0.027779 | 0.0 | 2.46 Comm | 0.032722 | 0.032722 | 0.032722 | 0.0 | 2.89 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.0010316 | 0.0010316 | 0.0010316 | 0.0 | 0.09 Other | | 0.09774 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 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 : 894797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894797 -384.52464 -384.52464 -135.60133 45.426379 -19.878435 -432.35192 -384.52464 0 894800 -384.52484 -384.52484 115.15888 -217.78033 42.793219 520.46376 -384.52484 0 894900 -384.52561 -384.52561 6.3797166 4.0134031 1.627376 13.498371 -384.52561 0 895000 -384.52562 -384.52562 2.0388165 0.11349259 -0.5572968 6.5602536 -384.52562 0 895100 -384.52562 -384.52562 4.662773 5.3841608 4.8993847 3.7047735 -384.52562 0 895200 -384.52562 -384.52562 0.08937264 0.18234436 0.033145806 0.052627753 -384.52562 0 895300 -384.52562 -384.52562 -0.025298976 -0.036941718 -0.0060255858 -0.032929625 -384.52562 0 895400 -384.52562 -384.52562 -0.01954601 -0.025135797 -0.0098726876 -0.023629546 -384.52562 0 895500 -384.52562 -384.52562 -0.0086624414 -0.024031591 -0.013407983 0.01145225 -384.52562 0 895600 -384.52562 -384.52562 1.4343932e-05 1.0912414e-05 5.5639234e-05 -2.3519852e-05 -384.52562 0 895700 -384.52562 -384.52562 -7.5731834e-09 -2.5894529e-08 -7.0170721e-08 7.33457e-08 -384.52562 0 895772 -384.52562 -384.52562 -1.4528045e-08 -2.0260797e-08 -1.1396e-08 -1.1927338e-08 -384.52562 0 Loop time of 1.03793 on 1 procs for 975 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 = -384.524643878 -384.525622616 -384.525622616 Force two-norm initial, final = 0.351004 2.34002e-11 Force max component initial, final = 0.334303 1.56619e-11 Final line search alpha, max atom move = 1 1.56619e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86356 | 0.86356 | 0.86356 | 0.0 | 83.20 Neigh | 0.054442 | 0.054442 | 0.054442 | 0.0 | 5.25 Comm | 0.031364 | 0.031364 | 0.031364 | 0.0 | 3.02 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.09 Other | | 0.08741 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 111 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895772 -384.55975 -384.55975 -173.43171 60.931398 -16.407715 -564.8188 -384.55975 0 895800 -384.56126 -384.56126 60.545841 69.651212 89.126491 22.859821 -384.56126 0 895900 -384.56138 -384.56138 -6.9698889 -11.104123 -11.473029 1.6674857 -384.56138 0 896000 -384.56139 -384.56139 -5.7877165 -7.6327371 -7.7853817 -1.9450306 -384.56139 0 896100 -384.56139 -384.56139 0.29798477 -0.094857246 -0.15536286 1.1441744 -384.56139 0 896200 -384.56139 -384.56139 0.10398542 0.83068041 -0.29984093 -0.21888324 -384.56139 0 896300 -384.56139 -384.56139 0.22523271 0.12871613 0.39428436 0.15269763 -384.56139 0 896400 -384.56139 -384.56139 0.039117657 0.046511549 -0.014702215 0.085543638 -384.56139 0 896500 -384.56139 -384.56139 0.0011755256 0.030738751 -0.030789067 0.0035768926 -384.56139 0 896600 -384.56139 -384.56139 -0.0012429605 -0.0016125271 -0.00087186876 -0.0012444857 -384.56139 0 896700 -384.56139 -384.56139 2.1817476e-06 -1.523592e-05 -1.6643321e-05 3.8424484e-05 -384.56139 0 896800 -384.56139 -384.56139 -1.4893621e-08 -9.6258366e-08 8.5660361e-08 -3.4082859e-08 -384.56139 0 896856 -384.56139 -384.56139 2.8766181e-07 1.0332047e-07 2.4121784e-07 5.1844711e-07 -384.56139 0 Loop time of 1.20789 on 1 procs for 1084 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 = -384.559751216 -384.56139157 -384.56139157 Force two-norm initial, final = 0.457587 4.65062e-10 Force max component initial, final = 0.436647 4.00836e-10 Final line search alpha, max atom move = 1 4.00836e-10 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0045 | 1.0045 | 1.0045 | 0.0 | 83.16 Neigh | 0.062591 | 0.062591 | 0.062591 | 0.0 | 5.18 Comm | 0.036472 | 0.036472 | 0.036472 | 0.0 | 3.02 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.09 Other | | 0.103 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 119 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896856 -384.60252 -384.60252 -213.6778 67.716608 -22.211717 -686.53829 -384.60252 0 896900 -384.60483 -384.60483 -79.193201 -108.86888 -73.254245 -55.456477 -384.60483 0 897000 -384.60493 -384.60493 -6.1126492 -11.513606 -8.8561664 2.0318244 -384.60493 0 897100 -384.60494 -384.60494 -0.11668485 0.12337274 0.53088822 -1.0043155 -384.60494 0 897200 -384.60494 -384.60494 0.05976043 -0.048751695 0.089891728 0.13814126 -384.60494 0 897300 -384.60494 -384.60494 -0.0060950582 -0.0084895212 -0.027058863 0.01726321 -384.60494 0 897385 -384.60494 -384.60494 0.00070665291 0.00022519138 0.00056571421 0.0013290531 -384.60494 0 Loop time of 0.607218 on 1 procs for 529 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 = -384.602516285 -384.604935285 -384.604935285 Force two-norm initial, final = 0.555607 1.49754e-06 Force max component initial, final = 0.530621 1.02734e-06 Final line search alpha, max atom move = 1 1.02734e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49085 | 0.49085 | 0.49085 | 0.0 | 80.84 Neigh | 0.046622 | 0.046622 | 0.046622 | 0.0 | 7.68 Comm | 0.018888 | 0.018888 | 0.018888 | 0.0 | 3.11 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.09 Other | | 0.05024 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 84 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897385 -384.65347 -384.65347 -253.84571 60.436889 -30.31383 -791.6602 -384.65347 0 897400 -384.65627 -384.65627 -151.96056 -168.69664 -186.73029 -100.45475 -384.65627 0 897500 -384.65679 -384.65679 15.231448 10.72521 9.2854527 25.683681 -384.65679 0 897600 -384.65681 -384.65681 4.5405475 -1.4602979 -1.6675733 16.749514 -384.65681 0 897700 -384.65682 -384.65682 1.4561186 -0.37136465 -0.36344732 5.1031677 -384.65682 0 897800 -384.65682 -384.65682 -0.30309016 -1.3742706 -0.66451872 1.1295189 -384.65682 0 897900 -384.65682 -384.65682 -0.28028761 -0.2970661 -0.32417344 -0.21962328 -384.65682 0 898000 -384.65682 -384.65682 0.010241283 0.036175679 0.010913782 -0.016365613 -384.65682 0 898100 -384.65682 -384.65682 -0.01929642 -0.042226913 -0.038365102 0.022702754 -384.65682 0 898200 -384.65682 -384.65682 -0.00032861769 -0.00025684131 -0.00079379849 6.4786743e-05 -384.65682 0 898300 -384.65682 -384.65682 -6.3979399e-06 -2.3482215e-06 -3.8472691e-06 -1.2998329e-05 -384.65682 0 898390 -384.65682 -384.65682 -3.9522738e-07 -4.4082702e-07 1.3848459e-07 -8.8333972e-07 -384.65682 0 Loop time of 1.15652 on 1 procs for 1005 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 = -384.653474286 -384.656818467 -384.656818467 Force two-norm initial, final = 0.640674 1.27583e-09 Force max component initial, final = 0.611696 6.82626e-10 Final line search alpha, max atom move = 1 6.82626e-10 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89296 | 0.89296 | 0.89296 | 0.0 | 77.21 Neigh | 0.13489 | 0.13489 | 0.13489 | 0.0 | 11.66 Comm | 0.037784 | 0.037784 | 0.037784 | 0.0 | 3.27 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.08 Other | | 0.0897 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 258 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898390 -384.71288 -384.71288 -290.8861 38.886974 -40.613483 -870.93179 -384.71288 0 898400 -384.71606 -384.71606 238.51634 119.20367 78.786556 517.55879 -384.71606 0 898500 -384.71703 -384.71703 12.741054 3.1693736 40.397367 -5.3435795 -384.71703 0 898600 -384.71704 -384.71704 1.0489296 1.7863139 0.626096 0.73437901 -384.71704 0 898700 -384.71704 -384.71704 -1.1077827 -3.2072341 0.1117006 -0.22781474 -384.71704 0 898800 -384.71704 -384.71704 0.11457835 0.058280803 0.17023551 0.11521874 -384.71704 0 898900 -384.71704 -384.71704 0.15935183 -0.035020329 0.35397063 0.15910518 -384.71704 0 899000 -384.71704 -384.71704 0.17038245 -0.0048684913 0.34501376 0.17100207 -384.71704 0 899074 -384.71704 -384.71704 0.022553478 0.018386637 0.026974911 0.022298886 -384.71704 0 Loop time of 0.962942 on 1 procs for 684 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 = -384.712880401 -384.71704288 -384.71704288 Force two-norm initial, final = 0.70528 4.65941e-05 Force max component initial, final = 0.672722 2.08287e-05 Final line search alpha, max atom move = 1 2.08287e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76379 | 0.76379 | 0.76379 | 0.0 | 79.32 Neigh | 0.069369 | 0.069369 | 0.069369 | 0.0 | 7.20 Comm | 0.046769 | 0.046769 | 0.046769 | 0.0 | 4.86 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.07 Other | | 0.0822 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899074 -384.7797 -384.7797 -304.5048 27.837675 -32.586412 -908.76567 -384.7797 0 899100 -384.78406 -384.78406 -42.479141 -51.406673 -51.113334 -24.917415 -384.78406 0 899200 -384.78441 -384.78441 -19.886354 -28.230575 -26.326213 -5.1022738 -384.78441 0 899300 -384.78442 -384.78442 -3.448597 -5.7262476 -6.0637049 1.4441615 -384.78442 0 899400 -384.78442 -384.78442 -2.9810891 -4.1289996 -4.2613603 -0.55290753 -384.78442 0 899500 -384.78442 -384.78442 1.3089175 0.95430378 1.201488 1.7709607 -384.78442 0 899600 -384.78442 -384.78442 -0.17219472 -0.025293654 -0.24218105 -0.24910946 -384.78442 0 899700 -384.78442 -384.78442 -0.27421201 -0.21077542 -0.41052268 -0.20133793 -384.78442 0 899800 -384.78442 -384.78442 -0.17134562 -0.11861562 -0.23995682 -0.15546441 -384.78442 0 899900 -384.78442 -384.78442 -0.042247831 -0.01957489 -0.05866042 -0.048508182 -384.78442 0 900000 -384.78442 -384.78442 -9.5019699e-05 -0.0021694453 0.00072057696 0.0011638093 -384.78442 0 900100 -384.78442 -384.78442 0.0086112238 0.010939461 0.009826714 0.0050674969 -384.78442 0 900200 -384.78442 -384.78442 -6.8960678e-06 0.00012915149 0.0001350188 -0.00028485849 -384.78442 0 900297 -384.78442 -384.78442 -1.257938e-08 -1.6078799e-07 1.7197888e-07 -4.8929029e-08 -384.78442 0 Loop time of 1.35135 on 1 procs for 1223 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 = -384.779696608 -384.784423011 -384.784423011 Force two-norm initial, final = 0.737578 2.16067e-10 Force max component initial, final = 0.701691 1.32745e-10 Final line search alpha, max atom move = 1 1.32745e-10 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.102 | 1.102 | 1.102 | 0.0 | 81.55 Neigh | 0.091617 | 0.091617 | 0.091617 | 0.0 | 6.78 Comm | 0.046645 | 0.046645 | 0.046645 | 0.0 | 3.45 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.02 Modify | 0.0011907 | 0.0011907 | 0.0011907 | 0.0 | 0.09 Other | | 0.1097 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 164 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900297 -384.85138 -384.85138 -294.36334 24.422645 -7.2247345 -900.28793 -384.85138 0 900300 -384.85231 -384.85231 279.07427 -297.8708 -135.80694 1270.9006 -384.85231 0 900400 -384.85626 -384.85626 3.6997761 -10.7457 -17.686524 39.531552 -384.85626 0 900500 -384.85628 -384.85628 1.1764666 1.5519046 0.20731308 1.7701822 -384.85628 0 900600 -384.85628 -384.85628 1.1223857 0.17225338 0.94581824 2.2490855 -384.85628 0 900700 -384.85628 -384.85628 0.42440044 1.0036429 0.071671191 0.1978872 -384.85628 0 900800 -384.85628 -384.85628 0.20041298 0.38261715 -0.0085133828 0.22713519 -384.85628 0 900900 -384.85628 -384.85628 0.11508874 0.18965181 0.14788902 0.0077253832 -384.85628 0 901000 -384.85628 -384.85628 0.057653349 0.10746492 0.24215606 -0.17666093 -384.85628 0 901100 -384.85628 -384.85628 0.129923 0.13409264 0.24012767 0.015548683 -384.85628 0 901200 -384.85628 -384.85628 0.056876196 0.12833552 0.050196569 -0.0079035035 -384.85628 0 901300 -384.85628 -384.85628 0.032395815 0.019001323 -0.0012159672 0.079402088 -384.85628 0 901400 -384.85628 -384.85628 0.00047598662 0.00039176486 0.00096372042 7.247457e-05 -384.85628 0 901500 -384.85628 -384.85628 4.3882989e-05 6.9155563e-05 8.1323509e-05 -1.8830104e-05 -384.85628 0 901600 -384.85628 -384.85628 8.710366e-07 1.4822485e-06 5.2537938e-07 6.0548195e-07 -384.85628 0 901640 -384.85628 -384.85628 -1.3210055e-09 -3.2299933e-08 1.1802017e-07 -8.9683251e-08 -384.85628 0 Loop time of 1.42235 on 1 procs for 1343 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 = -384.851377005 -384.856277798 -384.856277798 Force two-norm initial, final = 0.732772 1.23305e-10 Force max component initial, final = 0.694889 9.10633e-11 Final line search alpha, max atom move = 1 9.10633e-11 Iterations, force evaluations = 1343 2686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2305 | 1.2305 | 1.2305 | 0.0 | 86.51 Neigh | 0.025462 | 0.025462 | 0.025462 | 0.0 | 1.79 Comm | 0.040717 | 0.040717 | 0.040717 | 0.0 | 2.86 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.02 Modify | 0.0013628 | 0.0013628 | 0.0013628 | 0.0 | 0.10 Other | | 0.1241 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 57 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 : 901640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901640 -384.92396 -384.92396 -267.46657 15.434375 32.746928 -850.58102 -384.92396 0 901700 -384.92847 -384.92847 39.467583 41.028998 61.948738 15.425013 -384.92847 0 901800 -384.92861 -384.92861 -19.456532 -5.1046702 -1.8595889 -51.405336 -384.92861 0 901900 -384.92864 -384.92864 -6.4615248 -4.4849687 -4.0214692 -10.878136 -384.92864 0 902000 -384.92864 -384.92864 -0.057431221 0.06537697 -0.13933971 -0.098330926 -384.92864 0 902100 -384.92864 -384.92864 0.015877993 0.087038893 0.032812331 -0.072217244 -384.92864 0 902134 -384.92864 -384.92864 0.062024435 0.098062705 0.039063692 0.048946909 -384.92864 0 Loop time of 0.73293 on 1 procs for 494 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 = -384.923955432 -384.928641633 -384.928641633 Force two-norm initial, final = 0.69538 9.21222e-05 Force max component initial, final = 0.656303 7.56271e-05 Final line search alpha, max atom move = 1 7.56271e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50643 | 0.50643 | 0.50643 | 0.0 | 69.10 Neigh | 0.14407 | 0.14407 | 0.14407 | 0.0 | 19.66 Comm | 0.026905 | 0.026905 | 0.026905 | 0.0 | 3.67 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.08 Other | | 0.0548 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 262 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902134 -384.9928 -384.9928 -231.51716 -9.8740736 76.735698 -761.4131 -384.9928 0 902200 -384.9967 -384.9967 -3.96984 -2.8003769 -3.0098387 -6.0993045 -384.9967 0 902300 -384.99679 -384.99679 -0.35872385 -0.053997051 -1.0906967 0.068522176 -384.99679 0 902400 -384.99679 -384.99679 -0.42858441 -0.28737974 -0.57424048 -0.42413302 -384.99679 0 902500 -384.99679 -384.99679 0.1670468 0.18883792 -0.59684077 0.90914326 -384.99679 0 902600 -384.99679 -384.99679 -0.047136253 -0.094875111 -0.032127573 -0.014406074 -384.99679 0 902700 -384.99679 -384.99679 0.03458073 0.033994906 0.025976611 0.043770671 -384.99679 0 902800 -384.99679 -384.99679 -0.0053268892 0.0087055796 -0.011362551 -0.013323696 -384.99679 0 902900 -384.99679 -384.99679 -5.6005087e-05 -0.00019151676 0.0001697177 -0.0001462162 -384.99679 0 903000 -384.99679 -384.99679 -9.047261e-07 -4.443659e-07 -3.0552116e-07 -1.9642912e-06 -384.99679 0 903100 -384.99679 -384.99679 -6.8325033e-08 -3.2550435e-07 3.1068611e-08 8.9460638e-08 -384.99679 0 903200 -384.99679 -384.99679 1.6433055e-08 1.4231475e-08 1.3596746e-08 2.1470945e-08 -384.99679 0 903300 -384.99679 -384.99679 -1.9329377e-09 -3.9375012e-09 -2.3700516e-09 5.0873963e-10 -384.99679 0 903303 -384.99679 -384.99679 -4.1036599e-09 -2.2606285e-09 -4.1740349e-09 -5.8763164e-09 -384.99679 0 Loop time of 1.30968 on 1 procs for 1169 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 = -384.992802268 -384.996787803 -384.996787803 Force two-norm initial, final = 0.627115 6.06994e-12 Force max component initial, final = 0.58733 4.53399e-12 Final line search alpha, max atom move = 1 4.53399e-12 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1165 | 1.1165 | 1.1165 | 0.0 | 85.25 Neigh | 0.038642 | 0.038642 | 0.038642 | 0.0 | 2.95 Comm | 0.038247 | 0.038247 | 0.038247 | 0.0 | 2.92 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.0012052 | 0.0012052 | 0.0012052 | 0.0 | 0.09 Other | | 0.1148 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903303 -385.05293 -385.05293 -190.65108 -52.597681 120.96812 -640.32368 -385.05293 0 903400 -385.05584 -385.05584 -15.981885 -13.744939 -41.089061 6.8883457 -385.05584 0 903500 -385.05587 -385.05587 -0.33715834 3.3470612 -3.939618 -0.4189183 -385.05587 0 903600 -385.05587 -385.05587 0.12918431 0.36074903 -0.05053036 0.077334256 -385.05587 0 903700 -385.05587 -385.05587 0.017561733 0.059784652 -0.032040341 0.024940889 -385.05587 0 903800 -385.05587 -385.05587 0.031063302 0.076246392 0.0086024716 0.0083410411 -385.05587 0 903900 -385.05587 -385.05587 0.012621034 0.012142996 0.01229564 0.013424465 -385.05587 0 904000 -385.05587 -385.05587 0.0014437618 0.0033410741 0.0021984425 -0.0012082313 -385.05587 0 904100 -385.05587 -385.05587 -0.00073786757 -0.00078645264 -0.001038311 -0.00038883907 -385.05587 0 904200 -385.05587 -385.05587 3.5593699e-08 -1.090462e-07 1.0892122e-07 1.0690608e-07 -385.05587 0 904267 -385.05587 -385.05587 -2.8228449e-08 1.5122295e-08 -8.0919712e-08 -1.8887931e-08 -385.05587 0 Loop time of 0.937612 on 1 procs for 964 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 = -385.052928519 -385.055867547 -385.055867547 Force two-norm initial, final = 0.536431 7.33451e-11 Force max component initial, final = 0.493804 6.2382e-11 Final line search alpha, max atom move = 1 6.2382e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79519 | 0.79519 | 0.79519 | 0.0 | 84.81 Neigh | 0.037379 | 0.037379 | 0.037379 | 0.0 | 3.99 Comm | 0.027457 | 0.027457 | 0.027457 | 0.0 | 2.93 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.09 Other | | 0.07654 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904267 -385.09984 -385.09984 -141.15508 -103.55695 163.55901 -483.46732 -385.09984 0 904300 -385.10154 -385.10154 -4.2259994 -6.2395116 -7.9132942 1.4748076 -385.10154 0 904400 -385.10163 -385.10163 -0.017158872 0.31827761 0.17310003 -0.54285426 -385.10163 0 904500 -385.10163 -385.10163 -0.52735923 -0.29082407 -0.9258089 -0.36544472 -385.10163 0 904600 -385.10163 -385.10163 0.014799583 0.022612248 0.0066955474 0.015090953 -385.10163 0 904700 -385.10163 -385.10163 -0.0036973291 -0.0042200928 -0.0028357639 -0.0040361307 -385.10163 0 904800 -385.10163 -385.10163 -0.00019533203 -0.00038362841 -8.030791e-05 -0.00012205978 -385.10163 0 904900 -385.10163 -385.10163 4.2125002e-06 0.00011393607 5.6780128e-06 -0.00010697658 -385.10163 0 905000 -385.10163 -385.10163 -1.6395324e-06 -2.0315426e-06 -1.3824177e-06 -1.504637e-06 -385.10163 0 905100 -385.10163 -385.10163 -1.0674106e-08 -6.755553e-09 -3.02584e-08 4.9916363e-09 -385.10163 0 905129 -385.10163 -385.10163 -3.4602115e-09 -4.0636548e-09 -4.1759393e-09 -2.1410404e-09 -385.10163 0 Loop time of 0.931674 on 1 procs for 862 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 = -385.099839262 -385.101633645 -385.101633645 Force two-norm initial, final = 0.42606 5.04882e-12 Force max component initial, final = 0.372768 3.21863e-12 Final line search alpha, max atom move = 1 3.21863e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79485 | 0.79485 | 0.79485 | 0.0 | 85.31 Neigh | 0.023609 | 0.023609 | 0.023609 | 0.0 | 2.53 Comm | 0.027162 | 0.027162 | 0.027162 | 0.0 | 2.92 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.10 Other | | 0.08497 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22482 ave 22482 max 22482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22482 Ave neighs/atom = 193.81 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 : 905129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905129 -385.13048 -385.13048 -87.337092 -157.68837 199.38133 -303.70424 -385.13048 0 905200 -385.13124 -385.13124 0.15955871 -4.5183954 0.47137413 4.5256974 -385.13124 0 905300 -385.13125 -385.13125 -0.37256609 -1.9862429 -0.92296517 1.7915098 -385.13125 0 905400 -385.13125 -385.13125 0.26588427 0.24724377 0.34723695 0.20317211 -385.13125 0 905500 -385.13125 -385.13125 0.018463522 0.01716718 -0.0037813184 0.042004703 -385.13125 0 905600 -385.13125 -385.13125 0.00011072713 0.00022305898 0.00054298742 -0.000433865 -385.13125 0 905700 -385.13125 -385.13125 1.209262e-05 -6.9567652e-07 -2.1956584e-05 5.8930121e-05 -385.13125 0 905800 -385.13125 -385.13125 1.6589735e-07 1.3462395e-07 -2.1246646e-07 5.7553455e-07 -385.13125 0 905883 -385.13125 -385.13125 6.86424e-08 4.7011604e-08 9.4402309e-08 6.4513287e-08 -385.13125 0 Loop time of 0.773586 on 1 procs for 754 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 = -385.130483918 -385.131253001 -385.131253001 Force two-norm initial, final = 0.319142 1.04079e-10 Force max component initial, final = 0.234133 7.27511e-11 Final line search alpha, max atom move = 1 7.27511e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66791 | 0.66791 | 0.66791 | 0.0 | 86.34 Neigh | 0.016273 | 0.016273 | 0.016273 | 0.0 | 2.10 Comm | 0.022085 | 0.022085 | 0.022085 | 0.0 | 2.85 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.10 Other | | 0.06644 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22482 ave 22482 max 22482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22482 Ave neighs/atom = 193.81 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 : 905883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905883 -385.14392 -385.14392 -32.515606 -204.78227 226.85719 -119.62173 -385.14392 0 905900 -385.14409 -385.14409 16.325155 20.521102 14.590752 13.863612 -385.14409 0 906000 -385.14411 -385.14411 -1.0293785 -1.4583003 -0.17120431 -1.4586309 -385.14411 0 906100 -385.14411 -385.14411 -0.14123781 0.07296238 -0.74183581 0.24515999 -385.14411 0 906200 -385.14411 -385.14411 0.0043360251 -0.031225639 -0.12825378 0.17248749 -385.14411 0 906300 -385.14411 -385.14411 7.6304177e-06 -4.6490855e-05 7.244089e-05 -3.0587823e-06 -385.14411 0 906400 -385.14411 -385.14411 -2.904312e-07 -4.9928551e-07 -1.0108765e-07 -2.7092043e-07 -385.14411 0 906500 -385.14411 -385.14411 -1.5096511e-08 -1.5116322e-08 -1.8486743e-08 -1.1686468e-08 -385.14411 0 906507 -385.14411 -385.14411 -5.009414e-09 -1.2435948e-08 -3.8575392e-09 1.2652454e-09 -385.14411 0 Loop time of 0.63082 on 1 procs for 624 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 = -385.143916447 -385.144108954 -385.144108954 Force two-norm initial, final = 0.256386 1.12299e-11 Force max component initial, final = 0.174874 9.58828e-12 Final line search alpha, max atom move = 1 9.58828e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55005 | 0.55005 | 0.55005 | 0.0 | 87.20 Neigh | 0.0072803 | 0.0072803 | 0.0072803 | 0.0 | 1.15 Comm | 0.017994 | 0.017994 | 0.017994 | 0.0 | 2.85 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.09 Other | | 0.05476 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906507 -385.14179 -385.14179 12.815278 -241.22214 240.5557 39.112278 -385.14179 0 906600 -385.14186 -385.14186 0.20025091 0.26070089 0.069310347 0.27074148 -385.14186 0 906700 -385.14186 -385.14186 0.36466284 0.24706676 0.32739084 0.51953092 -385.14186 0 906800 -385.14186 -385.14186 -0.036542236 -0.040126911 -0.030389016 -0.039110781 -385.14186 0 906900 -385.14186 -385.14186 -0.012555675 -0.012692455 -0.012977356 -0.011997213 -385.14186 0 906948 -385.14186 -385.14186 -0.00072720329 -0.001721445 -0.0017899806 0.0013298158 -385.14186 0 Loop time of 0.451557 on 1 procs for 441 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.141785508 -385.141861781 -385.141861781 Force two-norm initial, final = 0.264732 2.23179e-06 Force max component initial, final = 0.18594 1.37935e-06 Final line search alpha, max atom move = 1 1.37935e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39499 | 0.39499 | 0.39499 | 0.0 | 87.47 Neigh | 0.003643 | 0.003643 | 0.003643 | 0.0 | 0.81 Comm | 0.012847 | 0.012847 | 0.012847 | 0.0 | 2.85 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.10 Other | | 0.03956 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 906948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906948 -385.12758 -385.12758 42.455252 -263.63391 241.01507 149.98459 -385.12758 0 907000 -385.12781 -385.12781 -1.4000015 -1.2770612 -1.5416969 -1.3812463 -385.12781 0 907100 -385.12781 -385.12781 -0.10400529 -1.2736502 0.21457164 0.74706273 -385.12781 0 907200 -385.12781 -385.12781 -0.065231075 -0.1022171 -0.085300951 -0.0081751739 -385.12781 0 907300 -385.12781 -385.12781 -0.013873831 0.19395642 -0.05735186 -0.17822605 -385.12781 0 907342 -385.12781 -385.12781 0.020558362 0.015149873 0.030113395 0.016411819 -385.12781 0 Loop time of 0.421012 on 1 procs for 394 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 = -385.127580101 -385.127814632 -385.127814632 Force two-norm initial, final = 0.302191 3.45648e-05 Force max component initial, final = 0.20322 2.32071e-05 Final line search alpha, max atom move = 1 2.32071e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36531 | 0.36531 | 0.36531 | 0.0 | 86.77 Neigh | 0.0059149 | 0.0059149 | 0.0059149 | 0.0 | 1.40 Comm | 0.01189 | 0.01189 | 0.01189 | 0.0 | 2.82 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.10 Other | | 0.03742 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22482 ave 22482 max 22482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22482 Ave neighs/atom = 193.81 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 : 907342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907342 -385.10547 -385.10547 58.368704 -263.52238 227.86574 210.76275 -385.10547 0 907400 -385.10589 -385.10589 9.6447042 6.9203597 29.811158 -7.7974049 -385.10589 0 907500 -385.1059 -385.1059 0.28797217 0.72130463 0.63762598 -0.49501409 -385.1059 0 907600 -385.1059 -385.1059 -0.025487638 -0.11097843 0.11784042 -0.083324903 -385.1059 0 907700 -385.1059 -385.1059 -0.020057337 -0.096507283 -0.013362925 0.049698197 -385.1059 0 907800 -385.1059 -385.1059 -0.00064283347 -0.00073803145 -0.00073269839 -0.00045777057 -385.1059 0 907900 -385.1059 -385.1059 1.2338094e-07 -2.0016794e-07 1.3025651e-08 5.5728511e-07 -385.1059 0 908000 -385.1059 -385.1059 -7.4519214e-09 -7.7522356e-09 -1.1474007e-08 -3.1295217e-09 -385.1059 0 908040 -385.1059 -385.1059 1.7867334e-09 3.2741082e-09 -1.6246939e-09 3.710786e-09 -385.1059 0 Loop time of 0.774787 on 1 procs for 698 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 = -385.105471768 -385.105896362 -385.105896362 Force two-norm initial, final = 0.321301 4.2508e-12 Force max component initial, final = 0.203145 2.86035e-12 Final line search alpha, max atom move = 1 2.86035e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66984 | 0.66984 | 0.66984 | 0.0 | 86.46 Neigh | 0.012684 | 0.012684 | 0.012684 | 0.0 | 1.64 Comm | 0.022049 | 0.022049 | 0.022049 | 0.0 | 2.85 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.09 Other | | 0.06934 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22482 ave 22482 max 22482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22482 Ave neighs/atom = 193.81 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 : 908040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908040 -385.07931 -385.07931 75.847811 -221.32918 206.95066 241.92196 -385.07931 0 908100 -385.07982 -385.07982 3.2036986 2.65854 2.6770022 4.2755534 -385.07982 0 908200 -385.07982 -385.07982 0.45196039 0.54219431 0.34125087 0.47243599 -385.07982 0 908300 -385.07982 -385.07982 0.033813652 -0.044908867 0.45786513 -0.3115153 -385.07982 0 908400 -385.07982 -385.07982 -0.036864643 -0.016683714 -0.070229652 -0.023680563 -385.07982 0 908430 -385.07982 -385.07982 -0.00024331988 0.012303534 -0.0045305167 -0.008502977 -385.07982 0 Loop time of 0.43698 on 1 procs for 390 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 = -385.079307849 -385.079823039 -385.079823039 Force two-norm initial, final = 0.309383 1.70051e-05 Force max component initial, final = 0.186505 9.4885e-06 Final line search alpha, max atom move = 1 9.4885e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37409 | 0.37409 | 0.37409 | 0.0 | 85.61 Neigh | 0.010972 | 0.010972 | 0.010972 | 0.0 | 2.51 Comm | 0.012787 | 0.012787 | 0.012787 | 0.0 | 2.93 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.11 Other | | 0.03859 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22474 ave 22474 max 22474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22474 Ave neighs/atom = 193.741 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 : 908430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908430 -385.05221 -385.05221 99.955399 -136.3307 178.07613 258.12077 -385.05221 0 908500 -385.05274 -385.05274 6.3936979 7.3517173 3.9979594 7.8314171 -385.05274 0 908600 -385.05274 -385.05274 -0.26399045 0.18546834 0.85041748 -1.8278572 -385.05274 0 908700 -385.05274 -385.05274 -0.020471532 -0.11364986 -0.06790647 0.12014173 -385.05274 0 908800 -385.05274 -385.05274 -0.0082389434 -0.031283143 -0.022446157 0.029012469 -385.05274 0 908900 -385.05274 -385.05274 -0.0021467154 -0.005158732 -0.0024307854 0.0011493713 -385.05274 0 909000 -385.05274 -385.05274 -5.8580974e-06 1.16161e-05 -3.9053939e-05 9.8635474e-06 -385.05274 0 909100 -385.05274 -385.05274 -9.462057e-07 -1.2151707e-06 1.1618582e-09 -1.6246082e-06 -385.05274 0 909152 -385.05274 -385.05274 -3.7871575e-09 -7.5369136e-08 9.1505046e-08 -2.7497383e-08 -385.05274 0 Loop time of 0.930213 on 1 procs for 722 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.052208563 -385.052739764 -385.052739764 Force two-norm initial, final = 0.275864 1.14876e-10 Force max component initial, final = 0.199007 7.05472e-11 Final line search alpha, max atom move = 1 7.05472e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78947 | 0.78947 | 0.78947 | 0.0 | 84.87 Neigh | 0.032341 | 0.032341 | 0.032341 | 0.0 | 3.48 Comm | 0.023329 | 0.023329 | 0.023329 | 0.0 | 2.51 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.09 Other | | 0.08414 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22458 ave 22458 max 22458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22458 Ave neighs/atom = 193.603 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 : 909152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909152 -385.02682 -385.02682 121.90064 -40.060331 144.0549 261.70736 -385.02682 0 909200 -385.02728 -385.02728 4.9913837 21.134941 -9.0646278 2.903838 -385.02728 0 909300 -385.02729 -385.02729 -3.3845427 -2.1381767 -3.4649751 -4.5504762 -385.02729 0 909400 -385.02729 -385.02729 0.038043273 -0.36616198 0.16214896 0.31814284 -385.02729 0 909500 -385.02729 -385.02729 0.078714983 0.15347349 0.1864252 -0.10375374 -385.02729 0 909600 -385.02729 -385.02729 0.0054281444 0.06606114 -0.01381432 -0.035962387 -385.02729 0 909700 -385.02729 -385.02729 0.044742688 0.059704431 0.095808997 -0.021285364 -385.02729 0 909800 -385.02729 -385.02729 0.023464607 0.023865346 0.0059657758 0.040562699 -385.02729 0 909878 -385.02729 -385.02729 -3.8001753e-05 -0.0010273704 -0.00080755935 0.0017209245 -385.02729 0 Loop time of 0.748352 on 1 procs for 726 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 = -385.026817085 -385.027292015 -385.027292015 Force two-norm initial, final = 0.244123 4.45046e-06 Force max component initial, final = 0.201792 1.3269e-06 Final line search alpha, max atom move = 1 1.3269e-06 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64491 | 0.64491 | 0.64491 | 0.0 | 86.18 Neigh | 0.016438 | 0.016438 | 0.016438 | 0.0 | 2.20 Comm | 0.021674 | 0.021674 | 0.021674 | 0.0 | 2.90 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.09 Other | | 0.06447 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 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 : 909878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909878 -385.0056 -385.0056 122.01079 25.140213 103.50197 237.39017 -385.0056 0 909900 -385.00589 -385.00589 -3.9650576 -7.0135391 -5.4996706 0.61803695 -385.00589 0 910000 -385.00592 -385.00592 0.34567008 -0.66284534 0.76521795 0.93463763 -385.00592 0 910100 -385.00592 -385.00592 -0.03751999 -0.044589291 -0.0066498855 -0.061320794 -385.00592 0 910200 -385.00592 -385.00592 -0.016333631 0.03513858 -0.064418374 -0.019721098 -385.00592 0 910300 -385.00592 -385.00592 0.00096967696 -0.0067053735 0.0027151574 0.006899247 -385.00592 0 910400 -385.00592 -385.00592 0.00018730125 -0.0018950766 0.00085223478 0.0016047456 -385.00592 0 910500 -385.00592 -385.00592 2.3798711e-05 -0.0001797566 0.00013626678 0.00011488595 -385.00592 0 910600 -385.00592 -385.00592 9.5124812e-06 1.015654e-05 8.9749701e-06 9.4059339e-06 -385.00592 0 910700 -385.00592 -385.00592 -2.2510437e-09 1.2124588e-08 6.9738307e-09 -2.585155e-08 -385.00592 0 910726 -385.00592 -385.00592 -1.1756449e-08 -1.2956428e-08 -1.4335127e-08 -7.9777933e-09 -385.00592 0 Loop time of 0.944744 on 1 procs for 848 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 = -385.005600252 -385.005924903 -385.005924903 Force two-norm initial, final = 0.209235 1.6866e-11 Force max component initial, final = 0.183066 1.1056e-11 Final line search alpha, max atom move = 1 1.1056e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8211 | 0.8211 | 0.8211 | 0.0 | 86.91 Neigh | 0.011877 | 0.011877 | 0.011877 | 0.0 | 1.26 Comm | 0.025076 | 0.025076 | 0.025076 | 0.0 | 2.65 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.09 Other | | 0.08568 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910726 -384.99085 -384.99085 95.137289 45.181197 58.726291 181.50438 -384.99085 0 910800 -384.991 -384.991 1.9365397 1.5913934 1.6795082 2.5387177 -384.991 0 910900 -384.991 -384.991 -0.096883213 -0.1953133 -0.11607357 0.020737234 -384.991 0 910968 -384.991 -384.991 -0.043899654 0.031816899 -0.012315457 -0.1512004 -384.991 0 Loop time of 0.401471 on 1 procs for 242 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 = -384.990848559 -384.990998553 -384.990998553 Force two-norm initial, final = 0.155788 0.000158654 Force max component initial, final = 0.139986 0.000116613 Final line search alpha, max atom move = 1 0.000116613 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29051 | 0.29051 | 0.29051 | 0.0 | 72.36 Neigh | 0.071 | 0.071 | 0.071 | 0.0 | 17.68 Comm | 0.0089908 | 0.0089908 | 0.0089908 | 0.0 | 2.24 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.06 Other | | 0.03069 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 910968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910968 -384.98424 -384.98424 47.198024 35.341364 10.379717 95.87299 -384.98424 0 911000 -384.98427 -384.98427 -3.9847213 -7.4800184 0.98724308 -5.4613886 -384.98427 0 911100 -384.98427 -384.98427 -0.049417911 0.7469973 -1.6667538 0.77150274 -384.98427 0 911200 -384.98427 -384.98427 -0.33972452 -0.26793837 -0.24507447 -0.50616073 -384.98427 0 911300 -384.98427 -384.98427 -0.0084436577 -0.074701621 0.026543869 0.022826779 -384.98427 0 911400 -384.98427 -384.98427 -0.00024257562 -0.00078143364 -0.00051452502 0.00056823179 -384.98427 0 911500 -384.98427 -384.98427 -0.00086429081 -0.00059903759 -0.00089699921 -0.0010968356 -384.98427 0 911600 -384.98427 -384.98427 -8.2827674e-05 3.0088682e-05 -0.00020632232 -7.2249385e-05 -384.98427 0 911689 -384.98427 -384.98427 -8.5409964e-06 -9.4320858e-06 -7.6737834e-06 -8.5171201e-06 -384.98427 0 Loop time of 0.834228 on 1 procs for 721 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 = -384.984240048 -384.984270423 -384.984270423 Force two-norm initial, final = 0.0804655 1.21932e-08 Force max component initial, final = 0.073949 7.27533e-09 Final line search alpha, max atom move = 1 7.27533e-09 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71012 | 0.71012 | 0.71012 | 0.0 | 85.12 Neigh | 0.017533 | 0.017533 | 0.017533 | 0.0 | 2.10 Comm | 0.022408 | 0.022408 | 0.022408 | 0.0 | 2.69 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.10 Other | | 0.08313 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911689 -384.98607 -384.98607 -15.462468 9.0023778 -40.289578 -15.100204 -384.98607 0 911700 -384.98609 -384.98609 -6.2833652 -3.0468072 -3.5210981 -12.28219 -384.98609 0 911800 -384.98609 -384.98609 2.4086607 2.4306435 2.5265939 2.2687446 -384.98609 0 911900 -384.98609 -384.98609 0.036981744 -0.060857152 0.062273163 0.10952922 -384.98609 0 912000 -384.98609 -384.98609 0.035595698 -0.031869624 -0.024549453 0.16320617 -384.98609 0 912100 -384.98609 -384.98609 -0.008842867 -0.010694965 -0.0093181783 -0.0065154582 -384.98609 0 912200 -384.98609 -384.98609 -6.2240299e-05 4.741701e-05 -0.0001441565 -8.9981409e-05 -384.98609 0 912300 -384.98609 -384.98609 -4.4805185e-06 -4.2492529e-06 -1.2226705e-06 -7.969632e-06 -384.98609 0 912400 -384.98609 -384.98609 -8.3933856e-09 -1.1664562e-08 2.8094011e-08 -4.1609606e-08 -384.98609 0 912498 -384.98609 -384.98609 -1.9076427e-08 -2.2898016e-09 -1.293022e-08 -4.2009261e-08 -384.98609 0 Loop time of 0.832254 on 1 procs for 809 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 = -384.986066912 -384.986093802 -384.986093802 Force two-norm initial, final = 0.0393326 3.5159e-11 Force max component initial, final = 0.0310776 3.24036e-11 Final line search alpha, max atom move = 1 3.24036e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73164 | 0.73164 | 0.73164 | 0.0 | 87.91 Neigh | 0.0025616 | 0.0025616 | 0.0025616 | 0.0 | 0.31 Comm | 0.023228 | 0.023228 | 0.023228 | 0.0 | 2.79 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.10 Other | | 0.07386 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 912498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912498 -384.99522 -384.99522 -80.768679 -18.799964 -88.448665 -135.05741 -384.99522 0 912500 -384.99523 -384.99523 -14.323633 -59.947016 -16.934332 33.910451 -384.99523 0 912600 -384.99539 -384.99539 -2.7689391 -6.4233524 -5.4531824 3.5697176 -384.99539 0 912700 -384.99539 -384.99539 -2.2375156 -4.1633653 -3.2413511 0.69216975 -384.99539 0 912800 -384.99539 -384.99539 -0.17165761 0.96056482 -1.4403244 -0.035213243 -384.99539 0 912900 -384.99539 -384.99539 0.092073025 0.094411252 0.1191768 0.062631027 -384.99539 0 913000 -384.99539 -384.99539 0.020148057 0.03630457 0.031017988 -0.006878388 -384.99539 0 913100 -384.99539 -384.99539 0.00023519663 0.00012335576 0.00011004373 0.0004721904 -384.99539 0 913200 -384.99539 -384.99539 5.1241955e-05 6.2062585e-05 3.795837e-05 5.370491e-05 -384.99539 0 913300 -384.99539 -384.99539 -3.6985604e-08 -5.9602741e-08 -1.8245977e-08 -3.3108095e-08 -384.99539 0 913320 -384.99539 -384.99539 9.5492167e-09 1.4842587e-09 1.3364562e-08 1.3798829e-08 -384.99539 0 Loop time of 1.06849 on 1 procs for 822 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 = -384.995221443 -384.995391651 -384.995391651 Force two-norm initial, final = 0.133115 1.58548e-11 Force max component initial, final = 0.104176 1.06435e-11 Final line search alpha, max atom move = 1 1.06435e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91976 | 0.91976 | 0.91976 | 0.0 | 86.08 Neigh | 0.030193 | 0.030193 | 0.030193 | 0.0 | 2.83 Comm | 0.025083 | 0.025083 | 0.025083 | 0.0 | 2.35 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.07 Other | | 0.09251 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 913320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913320 -385.01012 -385.01012 -134.66067 -15.402552 -134.15163 -254.42782 -385.01012 0 913400 -385.01053 -385.01053 -3.2550309 1.3048445 -7.2622405 -3.8076966 -385.01053 0 913500 -385.01054 -385.01054 1.8218406 5.2604185 1.7705707 -1.5654672 -385.01054 0 913600 -385.01054 -385.01054 -0.17518541 -0.23119788 -0.3240624 0.029704065 -385.01054 0 913700 -385.01054 -385.01054 0.001945836 -0.04520546 -0.073121286 0.12416425 -385.01054 0 913800 -385.01054 -385.01054 0.0016270453 -0.004070445 0.0021238692 0.0068277117 -385.01054 0 913900 -385.01054 -385.01054 -0.00048012423 -0.0010450943 -0.0002979745 -9.7303879e-05 -385.01054 0 914000 -385.01054 -385.01054 5.9263994e-06 8.9741866e-05 1.9222497e-05 -9.1185165e-05 -385.01054 0 914100 -385.01054 -385.01054 3.7864527e-09 2.4616008e-09 -4.7656105e-09 1.3663368e-08 -385.01054 0 914108 -385.01054 -385.01054 -3.096105e-08 -2.805104e-08 -3.4200386e-08 -3.0631722e-08 -385.01054 0 Loop time of 0.885074 on 1 procs for 788 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 = -385.010115696 -385.01054418 -385.01054418 Force two-norm initial, final = 0.232151 4.17645e-11 Force max component initial, final = 0.196235 2.63749e-11 Final line search alpha, max atom move = 1 2.63749e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74961 | 0.74961 | 0.74961 | 0.0 | 84.70 Neigh | 0.028892 | 0.028892 | 0.028892 | 0.0 | 3.26 Comm | 0.024943 | 0.024943 | 0.024943 | 0.0 | 2.82 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.09 Other | | 0.08061 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 Neighbor list builds = 58 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 : 914108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914108 -385.02934 -385.02934 -157.74684 38.170073 -172.91701 -338.49359 -385.02934 0 914200 -385.03004 -385.03004 4.8386383 9.9383062 1.0989709 3.4786379 -385.03004 0 914300 -385.03005 -385.03005 0.8279464 4.277408 -7.5918357 5.798267 -385.03005 0 914400 -385.03005 -385.03005 -0.40019666 -0.24910926 -0.37418306 -0.57729767 -385.03005 0 914500 -385.03005 -385.03005 -0.015975003 -0.029112866 -0.14194871 0.12313657 -385.03005 0 914600 -385.03005 -385.03005 -0.0043052089 0.0091957923 -0.0035229092 -0.01858851 -385.03005 0 914700 -385.03005 -385.03005 0.00015285364 0.00082643867 -0.00010514449 -0.00026273326 -385.03005 0 914800 -385.03005 -385.03005 -2.4032345e-06 0.00045554981 0.00015281621 -0.00061557573 -385.03005 0 914900 -385.03005 -385.03005 -1.5473506e-06 -1.4344163e-06 -1.5527236e-06 -1.6549119e-06 -385.03005 0 914999 -385.03005 -385.03005 5.5457116e-09 9.082921e-09 7.0252194e-10 6.851692e-09 -385.03005 0 Loop time of 0.936107 on 1 procs for 891 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 = -385.029344461 -385.030049741 -385.030049741 Force two-norm initial, final = 0.305619 1.12905e-11 Force max component initial, final = 0.261036 7.00246e-12 Final line search alpha, max atom move = 1 7.00246e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79069 | 0.79069 | 0.79069 | 0.0 | 84.47 Neigh | 0.035591 | 0.035591 | 0.035591 | 0.0 | 3.80 Comm | 0.02788 | 0.02788 | 0.02788 | 0.0 | 2.98 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.10 Other | | 0.08088 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914999 -385.05127 -385.05127 -154.79759 118.9482 -207.231 -376.10998 -385.05127 0 915000 -385.05132 -385.05132 134.00109 259.60439 90.051811 52.347078 -385.05132 0 915100 -385.05209 -385.05209 9.0342994 2.4258439 10.88587 13.791184 -385.05209 0 915200 -385.0521 -385.0521 0.33443016 -0.70696881 0.57313232 1.137127 -385.0521 0 915300 -385.0521 -385.0521 -0.13683445 -0.067540436 0.12552175 -0.46848466 -385.0521 0 915400 -385.0521 -385.0521 -0.056513521 -0.018919158 0.03749876 -0.18812017 -385.0521 0 915500 -385.0521 -385.0521 -0.0064046943 -0.0066074116 -0.011850652 -0.0007560193 -385.0521 0 915503 -385.0521 -385.0521 0.01918514 0.029687867 0.019471989 0.008395564 -385.0521 0 Loop time of 0.567765 on 1 procs for 504 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 = -385.051272699 -385.052103006 -385.052103006 Force two-norm initial, final = 0.3544 2.83685e-05 Force max component initial, final = 0.289991 2.28815e-05 Final line search alpha, max atom move = 1 2.28815e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45489 | 0.45489 | 0.45489 | 0.0 | 80.12 Neigh | 0.04749 | 0.04749 | 0.04749 | 0.0 | 8.36 Comm | 0.017817 | 0.017817 | 0.017817 | 0.0 | 3.14 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.09 Other | | 0.04691 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915503 -385.07308 -385.07308 -130.52602 194.09593 -235.59605 -350.07794 -385.07308 0 915600 -385.07383 -385.07383 -0.30884843 0.91204279 -0.9053045 -0.93328358 -385.07383 0 915700 -385.07383 -385.07383 0.052066454 1.1445883 -0.52313929 -0.46524961 -385.07383 0 915800 -385.07383 -385.07383 -0.015421247 0.020646147 0.074204635 -0.14111452 -385.07383 0 915900 -385.07383 -385.07383 0.076069742 0.13230002 0.045674693 0.05023451 -385.07383 0 916000 -385.07383 -385.07383 0.00083303343 0.00089243945 0.0018110291 -0.0002043682 -385.07383 0 916100 -385.07383 -385.07383 1.3373614e-05 2.6478101e-05 1.3480749e-05 1.6199154e-07 -385.07383 0 916200 -385.07383 -385.07383 4.2245989e-05 6.4305168e-05 3.2931451e-05 2.9501347e-05 -385.07383 0 916300 -385.07383 -385.07383 -2.545365e-08 -1.1405707e-07 4.5131311e-08 -7.4351881e-09 -385.07383 0 916366 -385.07383 -385.07383 7.2804479e-09 1.153665e-08 -1.5659034e-09 1.1870597e-08 -385.07383 0 Loop time of 0.895437 on 1 procs for 863 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 = -385.073084394 -385.073833575 -385.073833575 Force two-norm initial, final = 0.367107 1.29653e-11 Force max component initial, final = 0.269873 9.152e-12 Final line search alpha, max atom move = 1 9.152e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77127 | 0.77127 | 0.77127 | 0.0 | 86.13 Neigh | 0.018313 | 0.018313 | 0.018313 | 0.0 | 2.05 Comm | 0.02588 | 0.02588 | 0.02588 | 0.0 | 2.89 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.09 Other | | 0.07898 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 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 : 916366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916366 -385.09061 -385.09061 -90.507122 241.7947 -253.92411 -259.39196 -385.09061 0 916400 -385.09102 -385.09102 5.1437229 6.9829666 32.203077 -23.754875 -385.09102 0 916500 -385.09108 -385.09108 3.5465428 2.3518211 0.036993657 8.2508136 -385.09108 0 916600 -385.09108 -385.09108 0.74489872 1.0397188 -0.34107928 1.5360566 -385.09108 0 916700 -385.09108 -385.09108 0.29274338 0.2875539 -0.16382457 0.75450082 -385.09108 0 916800 -385.09108 -385.09108 -1.6450882 -0.98755672 -1.08147 -2.8662378 -385.09108 0 916900 -385.09108 -385.09108 -0.071706152 -0.10304114 0.00057607135 -0.11265339 -385.09108 0 917000 -385.09108 -385.09108 -0.02621878 -0.041930938 -0.0064010645 -0.030324337 -385.09108 0 917098 -385.09108 -385.09108 0.0027052121 0.0045088524 0.0016362459 0.0019705381 -385.09108 0 Loop time of 0.843237 on 1 procs for 732 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 = -385.090612258 -385.091081225 -385.091081225 Force two-norm initial, final = 0.341787 4.19324e-06 Force max component initial, final = 0.199933 3.4737e-06 Final line search alpha, max atom move = 1 3.4737e-06 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69788 | 0.69788 | 0.69788 | 0.0 | 82.76 Neigh | 0.034686 | 0.034686 | 0.034686 | 0.0 | 4.11 Comm | 0.03506 | 0.03506 | 0.03506 | 0.0 | 4.16 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.09 Other | | 0.07474 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22490 ave 22490 max 22490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22490 Ave neighs/atom = 193.879 Neighbor list builds = 69 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 : 917098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917098 -385.09878 -385.09878 -36.274221 263.25747 -261.41194 -110.66819 -385.09878 0 917100 -385.09886 -385.09886 -21.452282 -15.002786 -44.020009 -5.3340493 -385.09886 0 917200 -385.09895 -385.09895 -5.7621533 -5.4572345 -1.3754945 -10.453731 -385.09895 0 917300 -385.09895 -385.09895 -1.0204458 -0.64971053 -1.1514064 -1.2602206 -385.09895 0 917400 -385.09895 -385.09895 0.24707478 0.2698547 0.059644953 0.41172468 -385.09895 0 917500 -385.09895 -385.09895 0.070403285 0.096914159 0.06067151 0.053624187 -385.09895 0 917600 -385.09895 -385.09895 0.027675245 0.031973079 0.016113118 0.034939537 -385.09895 0 917686 -385.09895 -385.09895 0.03979576 0.043458364 -0.0042405844 0.080169499 -385.09895 0 Loop time of 0.609137 on 1 procs for 588 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 = -385.098784181 -385.098949513 -385.098949513 Force two-norm initial, final = 0.299911 7.42005e-05 Force max component initial, final = 0.202889 6.17876e-05 Final line search alpha, max atom move = 1 6.17876e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5266 | 0.5266 | 0.5266 | 0.0 | 86.45 Neigh | 0.01136 | 0.01136 | 0.01136 | 0.0 | 1.87 Comm | 0.017534 | 0.017534 | 0.017534 | 0.0 | 2.88 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.09 Other | | 0.05298 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22490 ave 22490 max 22490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22490 Ave neighs/atom = 193.879 Neighbor list builds = 24 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 : 917686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917686 -385.09299 -385.09299 36.678427 263.05594 -251.8106 98.789933 -385.09299 0 917700 -385.09311 -385.09311 -2.9193591 4.2561011 -7.0726503 -5.9415279 -385.09311 0 917800 -385.09313 -385.09313 -8.5035026 -4.6929532 -7.5809816 -13.236573 -385.09313 0 917900 -385.09313 -385.09313 0.37848393 0.37735344 0.54942427 0.20867408 -385.09313 0 918000 -385.09313 -385.09313 0.13477115 0.066802083 -0.091600482 0.42911185 -385.09313 0 918100 -385.09313 -385.09313 -0.067477795 -0.0096030089 -0.052990567 -0.13983981 -385.09313 0 918200 -385.09313 -385.09313 0.022046546 -0.0026100245 0.081628731 -0.012879068 -385.09313 0 918300 -385.09313 -385.09313 0.0058447258 -0.010804435 0.012131417 0.016207195 -385.09313 0 918400 -385.09313 -385.09313 3.9599132e-06 -7.6528696e-05 -0.00011294356 0.000201352 -385.09313 0 918433 -385.09313 -385.09313 -1.8063433e-05 -2.8740667e-07 1.0641757e-05 -6.4544647e-05 -385.09313 0 Loop time of 0.761737 on 1 procs for 747 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.09298501 -385.09313196 -385.09313196 Force two-norm initial, final = 0.292108 1.65046e-07 Force max component initial, final = 0.202724 4.97392e-08 Final line search alpha, max atom move = 1 4.97392e-08 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66607 | 0.66607 | 0.66607 | 0.0 | 87.44 Neigh | 0.0055029 | 0.0055029 | 0.0055029 | 0.0 | 0.72 Comm | 0.02138 | 0.02138 | 0.02138 | 0.0 | 2.81 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.10 Other | | 0.06786 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 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 : 918433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918433 -385.07054 -385.07054 118.45057 240.38952 -225.79628 340.75848 -385.07054 0 918500 -385.07126 -385.07126 2.7522509 9.1663174 -3.0877366 2.1781719 -385.07126 0 918600 -385.07128 -385.07128 4.5371825 8.0416681 6.8051207 -1.2352414 -385.07128 0 918700 -385.07128 -385.07128 -2.3470996 -3.9785587 -1.3399957 -1.7227443 -385.07128 0 918800 -385.07128 -385.07128 -0.021823389 -0.074540966 -0.28863766 0.29770846 -385.07128 0 918900 -385.07128 -385.07128 -0.70949618 -0.6667115 -0.61269043 -0.84908662 -385.07128 0 919000 -385.07128 -385.07128 -0.043408503 -0.039546482 -0.11747797 0.026798938 -385.07128 0 919100 -385.07128 -385.07128 -0.057562123 -0.17098363 -0.10522237 0.10351964 -385.07128 0 919200 -385.07128 -385.07128 0.043476879 0.062481658 -0.022809696 0.090758675 -385.07128 0 919300 -385.07128 -385.07128 0.0049330751 0.0067665219 0.0079316662 0.00010103719 -385.07128 0 919400 -385.07128 -385.07128 0.0071404708 0.030868136 0.0074610651 -0.016907789 -385.07128 0 919500 -385.07128 -385.07128 0.017204959 0.016583413 0.022321761 0.012709702 -385.07128 0 919600 -385.07128 -385.07128 -1.0515334e-06 -6.9797731e-05 2.933654e-05 3.7306591e-05 -385.07128 0 919607 -385.07128 -385.07128 2.299956e-05 2.7894717e-05 3.8912312e-05 2.1916491e-06 -385.07128 0 Loop time of 1.19515 on 1 procs for 1174 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 = -385.070535445 -385.071277336 -385.071277336 Force two-norm initial, final = 0.374886 5.43716e-08 Force max component initial, final = 0.262614 3.00023e-08 Final line search alpha, max atom move = 1 3.00023e-08 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0334 | 1.0334 | 1.0334 | 0.0 | 86.46 Neigh | 0.021908 | 0.021908 | 0.021908 | 0.0 | 1.83 Comm | 0.03419 | 0.03419 | 0.03419 | 0.0 | 2.86 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.0011063 | 0.0011063 | 0.0011063 | 0.0 | 0.09 Other | | 0.1043 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 919607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919607 -385.03188 -385.03188 199.49928 198.75192 -184.67926 584.42517 -385.03188 0 919700 -385.03385 -385.03385 -3.7836949 1.3801717 2.5114751 -15.242731 -385.03385 0 919800 -385.03386 -385.03386 -1.9456994 -1.2258558 -3.4096533 -1.2015892 -385.03386 0 919900 -385.03386 -385.03386 0.92313764 1.1008091 0.17959207 1.4890118 -385.03386 0 920000 -385.03386 -385.03386 0.11213584 -0.091617035 0.29035175 0.1376728 -385.03386 0 920100 -385.03386 -385.03386 -0.016136292 -0.0043182642 0.00084114029 -0.044931753 -385.03386 0 920200 -385.03386 -385.03386 -0.00032304173 -0.0021739433 -0.00026249059 0.0014673087 -385.03386 0 920300 -385.03386 -385.03386 -1.1362265e-05 -1.5231238e-05 -2.2815012e-05 3.9594552e-06 -385.03386 0 920393 -385.03386 -385.03386 1.573289e-10 -1.8934112e-09 -2.0872131e-11 2.3862701e-09 -385.03386 0 Loop time of 0.825817 on 1 procs for 786 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 = -385.031877034 -385.033863869 -385.033863869 Force two-norm initial, final = 0.516914 7.2271e-12 Force max component initial, final = 0.450462 1.83889e-12 Final line search alpha, max atom move = 1 1.83889e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69541 | 0.69541 | 0.69541 | 0.0 | 84.21 Neigh | 0.033898 | 0.033898 | 0.033898 | 0.0 | 4.10 Comm | 0.024678 | 0.024678 | 0.024678 | 0.0 | 2.99 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.09 Other | | 0.07094 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 Neighbor list builds = 63 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 : 920393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920393 -384.98035 -384.98035 262.61074 142.68653 -135.01728 780.16296 -384.98035 0 920400 -384.9827 -384.9827 87.362391 75.474192 60.867155 125.74583 -384.9827 0 920500 -384.98381 -384.98381 2.4143685 -5.6764827 4.93407 7.9855183 -384.98381 0 920600 -384.98383 -384.98383 -0.53005741 -0.055851257 -0.26767262 -1.2666484 -384.98383 0 920700 -384.98383 -384.98383 0.41287428 0.61158057 0.14276408 0.48427819 -384.98383 0 920800 -384.98383 -384.98383 -0.0018794311 0.0015894394 0.0033132308 -0.010540963 -384.98383 0 920900 -384.98383 -384.98383 0.001282299 0.0010017534 0.00059776217 0.0022473814 -384.98383 0 921000 -384.98383 -384.98383 0.0018333621 0.0026490765 0.0035101 -0.00065909011 -384.98383 0 921100 -384.98383 -384.98383 0.00085115362 0.00071297232 0.00038618616 0.0014543024 -384.98383 0 921200 -384.98383 -384.98383 8.6987361e-09 7.2680534e-07 -6.4224661e-07 -5.8462522e-08 -384.98383 0 921234 -384.98383 -384.98383 5.2645352e-07 5.3556503e-07 3.1283789e-07 7.3095765e-07 -384.98383 0 Loop time of 0.845686 on 1 procs for 841 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 = -384.980348353 -384.983825682 -384.983825682 Force two-norm initial, final = 0.649968 7.40023e-10 Force max component initial, final = 0.601464 5.63379e-10 Final line search alpha, max atom move = 1 5.63379e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71667 | 0.71667 | 0.71667 | 0.0 | 84.74 Neigh | 0.029396 | 0.029396 | 0.029396 | 0.0 | 3.48 Comm | 0.025491 | 0.025491 | 0.025491 | 0.0 | 3.01 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.10 Other | | 0.07315 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921234 -384.92057 -384.92057 293.69079 73.687461 -87.917821 895.30274 -384.92057 0 921300 -384.92507 -384.92507 79.46005 34.569749 71.960763 131.84964 -384.92507 0 921400 -384.92513 -384.92513 -5.4597687 -10.657827 2.5384329 -8.2599118 -384.92513 0 921500 -384.92514 -384.92514 -0.024093049 -0.38849113 0.087994179 0.22821781 -384.92514 0 921600 -384.92514 -384.92514 -0.094048658 -0.084185358 -0.18260147 -0.015359144 -384.92514 0 921700 -384.92514 -384.92514 0.087390862 0.056410231 0.10855259 0.097209764 -384.92514 0 921800 -384.92514 -384.92514 0.0037127459 -0.002881179 0.029763878 -0.015744461 -384.92514 0 921900 -384.92514 -384.92514 -0.02142817 -0.015759487 -0.047934612 -0.00059041177 -384.92514 0 922000 -384.92514 -384.92514 6.9103684e-07 2.9993354e-07 3.5599443e-06 -1.7867673e-06 -384.92514 0 922100 -384.92514 -384.92514 -1.4818929e-08 -2.1603147e-07 1.6587313e-07 5.7015523e-09 -384.92514 0 922172 -384.92514 -384.92514 -1.3240218e-08 -6.0246195e-08 6.2375335e-08 -4.1849795e-08 -384.92514 0 Loop time of 0.981945 on 1 procs for 938 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 = -384.920571889 -384.92513711 -384.92513711 Force two-norm initial, final = 0.733144 7.49045e-11 Force max component initial, final = 0.690428 4.81221e-11 Final line search alpha, max atom move = 1 4.81221e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83294 | 0.83294 | 0.83294 | 0.0 | 84.83 Neigh | 0.031823 | 0.031823 | 0.031823 | 0.0 | 3.24 Comm | 0.029367 | 0.029367 | 0.029367 | 0.0 | 2.99 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.10 Other | | 0.08665 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922172 -384.85651 -384.85651 296.43403 4.9581572 -45.534954 929.87888 -384.85651 0 922200 -384.86112 -384.86112 -20.821069 16.434556 -57.814716 -21.083046 -384.86112 0 922300 -384.8615 -384.8615 4.2488413 7.8631169 14.129442 -9.246035 -384.8615 0 922400 -384.8615 -384.8615 -0.70366137 -0.27595279 -1.2826597 -0.55237159 -384.8615 0 922500 -384.8615 -384.8615 -0.77413252 -0.17961544 -1.2836339 -0.85914824 -384.8615 0 922600 -384.86151 -384.86151 -0.26325256 -0.48164886 -0.15665947 -0.15144936 -384.86151 0 922700 -384.86151 -384.86151 -0.43911202 -0.19093215 -0.45755897 -0.66884494 -384.86151 0 922800 -384.86151 -384.86151 -0.14548186 -0.24575079 -0.17991926 -0.010775514 -384.86151 0 922900 -384.86151 -384.86151 -0.033183193 -0.0067638762 -0.054133935 -0.038651768 -384.86151 0 923000 -384.86151 -384.86151 -0.22505551 0.041734506 -0.3053591 -0.41154194 -384.86151 0 923100 -384.86151 -384.86151 -0.050733211 -0.050038899 0.00070544827 -0.10286618 -384.86151 0 923200 -384.86151 -384.86151 -0.072923172 -0.16850061 -0.051896971 0.0016280675 -384.86151 0 923300 -384.86151 -384.86151 -0.00074217404 0.0018024456 -0.0022502015 -0.0017787662 -384.86151 0 923400 -384.86151 -384.86151 -0.00037770182 -0.00042186643 -0.0004969714 -0.00021426763 -384.86151 0 923446 -384.86151 -384.86151 -0.00017936557 -2.2611831e-05 -0.00021282726 -0.00030265762 -384.86151 0 Loop time of 1.26602 on 1 procs for 1274 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 = -384.856509622 -384.861505209 -384.861505209 Force two-norm initial, final = 0.75984 2.92326e-07 Force max component initial, final = 0.71732 2.33415e-07 Final line search alpha, max atom move = 1 2.33415e-07 Iterations, force evaluations = 1274 2548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0804 | 1.0804 | 1.0804 | 0.0 | 85.34 Neigh | 0.036137 | 0.036137 | 0.036137 | 0.0 | 2.85 Comm | 0.037525 | 0.037525 | 0.037525 | 0.0 | 2.96 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.02 Modify | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 0.09 Other | | 0.1104 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923446 -384.7913 -384.7913 292.26746 -43.914707 -8.9237556 929.64083 -384.7913 0 923500 -384.79623 -384.79623 -122.53913 -74.247891 -212.97694 -80.392548 -384.79623 0 923600 -384.79631 -384.79631 3.3254979 0.55579183 5.1077981 4.3129039 -384.79631 0 923700 -384.79632 -384.79632 -0.43376726 -0.35440051 -0.31109748 -0.63580377 -384.79632 0 923800 -384.79632 -384.79632 -1.4880368 -2.7748347 -0.080455172 -1.6088207 -384.79632 0 923900 -384.79632 -384.79632 -0.0023293227 -0.047846211 -0.10685485 0.14771309 -384.79632 0 924000 -384.79632 -384.79632 -0.0087094129 -0.01107187 -0.0073646719 -0.0076916966 -384.79632 0 924100 -384.79632 -384.79632 3.6803754e-05 -0.00037777041 0.00059635961 -0.00010817793 -384.79632 0 924200 -384.79632 -384.79632 -5.137885e-07 -1.3579794e-05 -3.7047361e-06 1.5743165e-05 -384.79632 0 924300 -384.79632 -384.79632 3.4109863e-08 -7.1652256e-08 1.0520914e-07 6.8772703e-08 -384.79632 0 924307 -384.79632 -384.79632 -7.3762401e-09 -5.63186e-09 -1.0983161e-08 -5.5136989e-09 -384.79632 0 Loop time of 0.860766 on 1 procs for 861 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 = -384.791298162 -384.796315857 -384.796315857 Force two-norm initial, final = 0.761399 1.57641e-11 Force max component initial, final = 0.717365 8.47777e-12 Final line search alpha, max atom move = 1 8.47777e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7251 | 0.7251 | 0.7251 | 0.0 | 84.24 Neigh | 0.035154 | 0.035154 | 0.035154 | 0.0 | 4.08 Comm | 0.025794 | 0.025794 | 0.025794 | 0.0 | 3.00 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.09 Other | | 0.07373 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924307 -384.72806 -384.72806 294.88513 -62.167858 20.73238 926.09087 -384.72806 0 924400 -384.73291 -384.73291 -1.52389 -10.240886 6.5528175 -0.88360192 -384.73291 0 924500 -384.73293 -384.73293 -0.11605697 -0.12187916 -0.63544733 0.40915557 -384.73293 0 924600 -384.73293 -384.73293 -0.33796963 -0.73970894 -0.22905983 -0.045140129 -384.73293 0 924700 -384.73293 -384.73293 -0.041034835 0.079356797 -0.038750182 -0.16371112 -384.73293 0 924800 -384.73293 -384.73293 0.081995507 0.046887213 0.093145112 0.1059542 -384.73293 0 924900 -384.73293 -384.73293 0.011408194 0.020678703 -0.028238391 0.04178427 -384.73293 0 925000 -384.73293 -384.73293 -0.016845205 -0.01355935 -0.02196416 -0.015012104 -384.73293 0 925100 -384.73293 -384.73293 -3.0450495e-05 -9.7559129e-05 -4.3495769e-05 4.9703415e-05 -384.73293 0 925200 -384.73293 -384.73293 4.189242e-07 2.5684543e-06 1.6190312e-06 -2.9307129e-06 -384.73293 0 925300 -384.73293 -384.73293 -2.3290871e-08 1.1824596e-07 -1.989133e-07 1.0794724e-08 -384.73293 0 925346 -384.73293 -384.73293 -4.3387385e-09 -4.589758e-09 -1.2189484e-08 3.7630267e-09 -384.73293 0 Loop time of 1.05514 on 1 procs for 1039 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 = -384.728063685 -384.732932939 -384.732932939 Force two-norm initial, final = 0.758369 1.60372e-11 Force max component initial, final = 0.714854 9.41186e-12 Final line search alpha, max atom move = 1 9.41186e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88904 | 0.88904 | 0.88904 | 0.0 | 84.26 Neigh | 0.040849 | 0.040849 | 0.040849 | 0.0 | 3.87 Comm | 0.032151 | 0.032151 | 0.032151 | 0.0 | 3.05 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.09 Other | | 0.09194 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925346 -384.67 -384.67 287.48674 -68.69087 33.525519 897.62556 -384.67 0 925400 -384.67422 -384.67422 -1.9200354 16.755651 -13.125952 -9.3898046 -384.67422 0 925500 -384.67434 -384.67434 3.8271526 0.46159872 -0.56678913 11.586648 -384.67434 0 925600 -384.67434 -384.67434 1.2642925 0.021388066 -0.38923902 4.1607286 -384.67434 0 925700 -384.67434 -384.67434 -0.15968959 0.13044221 0.10112664 -0.71063762 -384.67434 0 925800 -384.67434 -384.67434 0.043865413 0.15737584 0.15384421 -0.17962381 -384.67434 0 925900 -384.67434 -384.67434 0.064479608 0.079323791 0.054788823 0.059326209 -384.67434 0 926000 -384.67434 -384.67434 -0.00030124011 -0.00027009914 -0.00065223484 1.8613637e-05 -384.67434 0 926100 -384.67434 -384.67434 -5.3735552e-06 -5.7805964e-06 -5.5679886e-06 -4.7720807e-06 -384.67434 0 926187 -384.67434 -384.67434 9.9680254e-08 1.0446104e-07 5.5133345e-08 1.3944638e-07 -384.67434 0 Loop time of 0.906176 on 1 procs for 841 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 = -384.669995127 -384.674339293 -384.674339293 Force two-norm initial, final = 0.733518 1.52509e-10 Force max component initial, final = 0.693118 1.07661e-10 Final line search alpha, max atom move = 1 1.07661e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75172 | 0.75172 | 0.75172 | 0.0 | 82.96 Neigh | 0.0467 | 0.0467 | 0.0467 | 0.0 | 5.15 Comm | 0.027919 | 0.027919 | 0.027919 | 0.0 | 3.08 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.10 Other | | 0.0788 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 95 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926187 -384.66896 -384.66896 37.57786 13.378061 -7.5081289 106.86365 -384.66896 0 926200 -384.669 -384.669 6.1585739 11.152292 7.917079 -0.5936491 -384.669 0 926300 -384.66901 -384.66901 -0.91979898 -1.7726092 -1.0418125 0.055024741 -384.66901 0 926400 -384.66901 -384.66901 -0.090756934 -0.0074938636 -0.10111319 -0.16366375 -384.66901 0 926500 -384.66901 -384.66901 -0.080507993 0.053489916 -0.15624875 -0.13876514 -384.66901 0 926600 -384.66901 -384.66901 0.0017145349 -0.0027154017 0.0078360311 2.2975381e-05 -384.66901 0 926700 -384.66901 -384.66901 -0.00097618575 -0.0013085543 -0.00032200925 -0.0012979937 -384.66901 0 926800 -384.66901 -384.66901 -6.1002553e-06 -2.1311501e-05 -1.2313306e-05 1.5324042e-05 -384.66901 0 926900 -384.66901 -384.66901 5.4978193e-08 -6.9657507e-07 1.4227768e-07 7.1923197e-07 -384.66901 0 926986 -384.66901 -384.66901 4.7320453e-09 9.940383e-09 -5.9954596e-09 1.0251213e-08 -384.66901 0 Loop time of 0.849339 on 1 procs for 799 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 = -384.668959643 -384.669005634 -384.669005634 Force two-norm initial, final = 0.0861852 1.34636e-11 Force max component initial, final = 0.082545 7.91823e-12 Final line search alpha, max atom move = 1 7.91823e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74428 | 0.74428 | 0.74428 | 0.0 | 87.63 Neigh | 0.0060105 | 0.0060105 | 0.0060105 | 0.0 | 0.71 Comm | 0.02357 | 0.02357 | 0.02357 | 0.0 | 2.78 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.09 Other | | 0.07452 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 926986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926986 -384.61349 -384.61349 275.78396 -63.555101 42.394941 848.51203 -384.61349 0 927000 -384.61682 -384.61682 52.190381 35.884645 71.001805 49.684694 -384.61682 0 927100 -384.61714 -384.61714 -4.2614433 -3.1924523 -4.012789 -5.5790886 -384.61714 0 927200 -384.61715 -384.61715 -0.012689615 -1.2103303 2.6456804 -1.4734189 -384.61715 0 927300 -384.61715 -384.61715 0.73353082 0.31021618 0.29526194 1.5951143 -384.61715 0 927400 -384.61715 -384.61715 -0.12674802 -0.074617605 -0.13328377 -0.17234267 -384.61715 0 927500 -384.61715 -384.61715 -0.14357744 -0.077493422 -0.20631495 -0.14692396 -384.61715 0 927600 -384.61715 -384.61715 -0.025448599 0.029502158 -0.021226049 -0.084621907 -384.61715 0 927700 -384.61715 -384.61715 -0.025008846 -0.048227164 -0.0038468566 -0.022952518 -384.61715 0 927771 -384.61715 -384.61715 -0.007987315 0.0096097946 -0.011326157 -0.022245582 -384.61715 0 Loop time of 0.822184 on 1 procs for 785 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 = -384.61349319 -384.617153373 -384.617153373 Force two-norm initial, final = 0.691411 2.20802e-05 Force max component initial, final = 0.655444 1.71819e-05 Final line search alpha, max atom move = 1 1.71819e-05 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68701 | 0.68701 | 0.68701 | 0.0 | 83.56 Neigh | 0.038119 | 0.038119 | 0.038119 | 0.0 | 4.64 Comm | 0.024908 | 0.024908 | 0.024908 | 0.0 | 3.03 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.10 Other | | 0.07114 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927771 -384.56977 -384.56977 217.45806 -87.804224 18.126896 722.0515 -384.56977 0 927800 -384.57227 -384.57227 -0.29698186 15.147377 -4.0572429 -11.981079 -384.57227 0 927900 -384.57241 -384.57241 11.928965 19.52397 21.137812 -4.8748861 -384.57241 0 928000 -384.57243 -384.57243 3.1293474 4.2437454 4.4619541 0.68234268 -384.57243 0 928100 -384.57243 -384.57243 -0.15057499 0.028439386 0.040498136 -0.5206625 -384.57243 0 928200 -384.57243 -384.57243 0.033349088 0.095126134 -0.09284662 0.09776775 -384.57243 0 928300 -384.57243 -384.57243 -0.17684846 -0.18294232 -0.15625406 -0.19134899 -384.57243 0 928400 -384.57243 -384.57243 -0.0030613098 -0.00099551356 -0.006702151 -0.001486265 -384.57243 0 928500 -384.57243 -384.57243 -4.6961591e-07 -5.7712853e-06 4.6676491e-06 -3.0521153e-07 -384.57243 0 928599 -384.57243 -384.57243 -2.7884222e-09 -1.1653303e-08 4.0207476e-09 -7.3271117e-10 -384.57243 0 Loop time of 0.917324 on 1 procs for 828 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 = -384.569765304 -384.57242847 -384.57242847 Force two-norm initial, final = 0.590054 2.23269e-11 Force max component initial, final = 0.557942 9.00844e-12 Final line search alpha, max atom move = 1 9.00844e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72564 | 0.72564 | 0.72564 | 0.0 | 79.10 Neigh | 0.085212 | 0.085212 | 0.085212 | 0.0 | 9.29 Comm | 0.030772 | 0.030772 | 0.030772 | 0.0 | 3.35 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.09 Other | | 0.07477 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 170 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928599 -384.53258 -384.53258 167.02234 -88.511581 1.0592501 588.51935 -384.53258 0 928600 -384.53268 -384.53268 -220.46203 -283.68915 -244.55399 -133.14296 -384.53268 0 928700 -384.5343 -384.5343 9.9475987 0.53708114 0.38481022 28.920905 -384.5343 0 928800 -384.53432 -384.53432 2.7523646 0.046958424 -0.094767831 8.3049032 -384.53432 0 928900 -384.53432 -384.53432 0.53657959 -0.12931912 -0.23465232 1.9737102 -384.53432 0 929000 -384.53432 -384.53432 -0.036820859 0.12159287 -0.068311992 -0.16374346 -384.53432 0 929100 -384.53432 -384.53432 -0.23960597 -0.26494374 -0.33882597 -0.1150482 -384.53432 0 929200 -384.53432 -384.53432 -0.11281074 -0.13985497 -0.070605128 -0.12797212 -384.53432 0 929300 -384.53432 -384.53432 -0.085434378 -0.043335728 -0.086453947 -0.12651346 -384.53432 0 929400 -384.53432 -384.53432 -0.0037574543 -0.0028264351 -0.0013462775 -0.0070996504 -384.53432 0 929500 -384.53432 -384.53432 -0.00079956005 -0.0010980807 -0.00088821624 -0.00041238319 -384.53432 0 929600 -384.53432 -384.53432 -5.1666131e-05 -5.3410182e-05 -3.2453062e-05 -6.913515e-05 -384.53432 0 929700 -384.53432 -384.53432 -3.8951844e-06 -2.2265053e-06 -3.4862254e-06 -5.9728225e-06 -384.53432 0 929754 -384.53432 -384.53432 9.1532688e-10 -2.3007768e-09 1.2176392e-09 3.8291182e-09 -384.53432 0 Loop time of 1.23863 on 1 procs for 1155 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 = -384.532576435 -384.53431932 -384.53431932 Force two-norm initial, final = 0.48267 4.96217e-12 Force max component initial, final = 0.454879 2.95931e-12 Final line search alpha, max atom move = 1 2.95931e-12 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0118 | 1.0118 | 1.0118 | 0.0 | 81.68 Neigh | 0.082302 | 0.082302 | 0.082302 | 0.0 | 6.64 Comm | 0.038645 | 0.038645 | 0.038645 | 0.0 | 3.12 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.02 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.09 Other | | 0.1046 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 166 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929754 -384.50169 -384.50169 125.51304 -67.661634 -9.7660432 453.96678 -384.50169 0 929800 -384.50275 -384.50275 0.54566012 6.5656263 -1.6466049 -3.2820411 -384.50275 0 929900 -384.50277 -384.50277 -9.4369241 -13.336198 -13.47083 -1.5037441 -384.50277 0 930000 -384.50278 -384.50278 -4.5698165 -5.9023842 -5.9707964 -1.836269 -384.50278 0 930100 -384.50278 -384.50278 1.1199627 1.4399468 0.9610259 0.95891541 -384.50278 0 930200 -384.50278 -384.50278 0.024205076 0.1887275 -0.26398804 0.14787577 -384.50278 0 930300 -384.50278 -384.50278 0.001720456 -0.012169864 0.033543402 -0.01621217 -384.50278 0 930326 -384.50278 -384.50278 -0.00012839087 -0.0060411272 0.0038785934 0.0017773611 -384.50278 0 Loop time of 0.645117 on 1 procs for 572 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 = -384.501693239 -384.50277851 -384.50277851 Force two-norm initial, final = 0.372916 6.54504e-06 Force max component initial, final = 0.350953 4.67144e-06 Final line search alpha, max atom move = 1 4.67144e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52756 | 0.52756 | 0.52756 | 0.0 | 81.78 Neigh | 0.041803 | 0.041803 | 0.041803 | 0.0 | 6.48 Comm | 0.019954 | 0.019954 | 0.019954 | 0.0 | 3.09 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.10 Other | | 0.05504 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930326 -384.47786 -384.47786 91.939077 -40.684677 -11.136646 327.63855 -384.47786 0 930400 -384.47842 -384.47842 -4.9964525 -3.2876803 -3.2646129 -8.4370645 -384.47842 0 930500 -384.47844 -384.47844 -1.7422299 -0.081329395 -0.10846621 -5.0368942 -384.47844 0 930600 -384.47844 -384.47844 -0.21506553 -0.024986461 -0.030854564 -0.58935555 -384.47844 0 930700 -384.47844 -384.47844 -0.14445443 0.1586066 -0.7396221 0.14765223 -384.47844 0 930800 -384.47844 -384.47844 8.1545343e-06 0.0017005587 -0.0049287636 0.0032526685 -384.47844 0 930900 -384.47844 -384.47844 -2.4339649e-05 3.0124276e-05 9.7765262e-07 -0.00010412087 -384.47844 0 931000 -384.47844 -384.47844 9.8048193e-06 7.5015867e-06 8.656055e-06 1.3256816e-05 -384.47844 0 931100 -384.47844 -384.47844 -6.1814372e-07 -8.5270195e-07 -6.0802725e-07 -3.9370197e-07 -384.47844 0 931141 -384.47844 -384.47844 3.0549582e-09 2.1183982e-08 1.1700233e-08 -2.371934e-08 -384.47844 0 Loop time of 0.892459 on 1 procs for 815 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 = -384.477863606 -384.478437466 -384.478437466 Force two-norm initial, final = 0.268816 3.94283e-11 Force max component initial, final = 0.253335 1.83393e-11 Final line search alpha, max atom move = 1 1.83393e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72605 | 0.72605 | 0.72605 | 0.0 | 81.35 Neigh | 0.063085 | 0.063085 | 0.063085 | 0.0 | 7.07 Comm | 0.027755 | 0.027755 | 0.027755 | 0.0 | 3.11 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.09 Other | | 0.0746 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 131 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931141 -384.46216 -384.46216 57.22218 -20.947833 -9.1305361 201.74491 -384.46216 0 931200 -384.46238 -384.46238 0.75570114 -0.37513071 -0.72972228 3.3719564 -384.46238 0 931300 -384.46238 -384.46238 1.8204907 0.31091748 -0.1895568 5.3401115 -384.46238 0 931400 -384.46238 -384.46238 0.14138718 0.026348635 0.28742156 0.11039135 -384.46238 0 931500 -384.46238 -384.46238 -0.0018143607 -0.0031902086 0.00097933849 -0.0032322121 -384.46238 0 931600 -384.46238 -384.46238 -6.9430561e-05 -0.00088712872 -0.0021253516 0.0028041887 -384.46238 0 931700 -384.46238 -384.46238 -0.00011801322 0.00037342689 0.00030981582 -0.0010372824 -384.46238 0 931800 -384.46238 -384.46238 0.00053731468 0.00019703566 0.00075511031 0.00065979807 -384.46238 0 931900 -384.46238 -384.46238 -6.6840256e-07 -5.1003152e-07 -5.3275221e-07 -9.6242396e-07 -384.46238 0 931947 -384.46238 -384.46238 -6.7075628e-09 -5.9030792e-09 -4.7539638e-09 -9.4656455e-09 -384.46238 0 Loop time of 0.855103 on 1 procs for 806 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 = -384.462158528 -384.462381596 -384.462381596 Force two-norm initial, final = 0.165312 1.1147e-11 Force max component initial, final = 0.156011 7.3196e-12 Final line search alpha, max atom move = 1 7.3196e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72355 | 0.72355 | 0.72355 | 0.0 | 84.62 Neigh | 0.030834 | 0.030834 | 0.030834 | 0.0 | 3.61 Comm | 0.025421 | 0.025421 | 0.025421 | 0.0 | 2.97 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.10 Other | | 0.07424 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 61 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 : 931947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931947 -384.4556 -384.4556 22.978684 -2.2173836 -12.94025 84.093686 -384.4556 0 932000 -384.45564 -384.45564 1.2854488 0.3310844 0.48914199 3.0361201 -384.45564 0 932100 -384.45564 -384.45564 2.2801598 1.6036112 1.6493677 3.5875007 -384.45564 0 932200 -384.45564 -384.45564 -0.033494675 0.072949933 -0.03387096 -0.139563 -384.45564 0 932300 -384.45564 -384.45564 0.01638886 0.42664625 -0.38466779 0.0071881146 -384.45564 0 932348 -384.45564 -384.45564 -0.0098037942 -0.016092964 0.0094447271 -0.022763146 -384.45564 0 Loop time of 0.435571 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 = energy tolerance Energy initial, next-to-last, final = -384.455601853 -384.455644649 -384.455644649 Force two-norm initial, final = 0.0696031 2.88071e-05 Force max component initial, final = 0.0650344 1.76038e-05 Final line search alpha, max atom move = 1 1.76038e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3773 | 0.3773 | 0.3773 | 0.0 | 86.62 Neigh | 0.0057766 | 0.0057766 | 0.0057766 | 0.0 | 1.33 Comm | 0.012403 | 0.012403 | 0.012403 | 0.0 | 2.85 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.02 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.10 Other | | 0.03956 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 932348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932348 -384.45866 -384.45866 -10.297409 24.770661 -16.935286 -38.727603 -384.45866 0 932400 -384.45868 -384.45868 -2.6743737 -3.2747337 -2.2666304 -2.4817569 -384.45868 0 932473 -384.45868 -384.45868 0.15629554 0.13835755 0.17525761 0.15527145 -384.45868 0 Loop time of 0.13221 on 1 procs for 125 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 = -384.458664623 -384.458679194 -384.458679194 Force two-norm initial, final = 0.0402169 0.000253606 Force max component initial, final = 0.0299511 0.000135542 Final line search alpha, max atom move = 1 0.000135542 Iterations, force evaluations = 125 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11471 | 0.11471 | 0.11471 | 0.0 | 86.76 Neigh | 0.0016787 | 0.0016787 | 0.0016787 | 0.0 | 1.27 Comm | 0.0038362 | 0.0038362 | 0.0038362 | 0.0 | 2.90 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.10 Other | | 0.01184 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932473 -384.47106 -384.47106 -48.729285 39.546115 -19.826494 -165.90748 -384.47106 0 932500 -384.4712 -384.4712 10.202945 -0.76016503 8.6301924 22.738808 -384.4712 0 932600 -384.47121 -384.47121 2.0284742 -0.27088533 -0.97977522 7.3360833 -384.47121 0 932700 -384.47121 -384.47121 -0.52281793 -0.84000488 -0.44116485 -0.28728406 -384.47121 0 932800 -384.47121 -384.47121 -0.1126056 0.17333113 -0.16137871 -0.34976922 -384.47121 0 932900 -384.47121 -384.47121 -0.0645641 -0.069757055 -0.054062118 -0.069873128 -384.47121 0 933000 -384.47121 -384.47121 0.0025287729 0.0048593859 0.0031946893 -0.00046775663 -384.47121 0 933100 -384.47121 -384.47121 3.6639701e-05 3.3752582e-05 4.2895577e-05 3.3270945e-05 -384.47121 0 933200 -384.47121 -384.47121 -5.4612373e-09 1.856229e-07 -2.4244261e-07 4.0436003e-08 -384.47121 0 933228 -384.47121 -384.47121 -4.891353e-09 -8.275875e-07 4.9148412e-07 3.2142932e-07 -384.47121 0 Loop time of 0.798646 on 1 procs for 755 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 = -384.471055976 -384.471209464 -384.471209464 Force two-norm initial, final = 0.139215 7.92504e-10 Force max component initial, final = 0.128308 6.39963e-10 Final line search alpha, max atom move = 1 6.39963e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67576 | 0.67576 | 0.67576 | 0.0 | 84.61 Neigh | 0.030119 | 0.030119 | 0.030119 | 0.0 | 3.77 Comm | 0.023704 | 0.023704 | 0.023704 | 0.0 | 2.97 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.09 Other | | 0.06817 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 933228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933228 -384.49193 -384.49193 -95.780214 38.205381 -21.818606 -303.72742 -384.49193 0 933300 -384.49239 -384.49239 -9.9106624 -3.798549 -7.7151661 -18.218272 -384.49239 0 933400 -384.4924 -384.4924 -4.0775509 -0.10689658 -1.4023426 -10.723413 -384.4924 0 933500 -384.49241 -384.49241 -0.74153589 0.32783677 -0.24668353 -2.3057609 -384.49241 0 933600 -384.49241 -384.49241 -0.64869657 -0.8482466 0.89531219 -1.9931553 -384.49241 0 933700 -384.49241 -384.49241 0.39812323 0.068304169 1.0083385 0.11772697 -384.49241 0 933800 -384.49241 -384.49241 0.12319856 0.22750883 0.066151631 0.075935217 -384.49241 0 933900 -384.49241 -384.49241 0.26842607 0.048672471 0.66221892 0.094386819 -384.49241 0 934000 -384.49241 -384.49241 -0.003262913 -0.062929088 0.073457154 -0.020316805 -384.49241 0 934100 -384.49241 -384.49241 -0.0017267396 -0.0054638893 0.0085801381 -0.0082964678 -384.49241 0 934200 -384.49241 -384.49241 0.010563457 -0.00054657421 0.024320082 0.0079168617 -384.49241 0 934215 -384.49241 -384.49241 0.00041167633 -0.00072293782 0.002279609 -0.00032164216 -384.49241 0 Loop time of 1.10372 on 1 procs for 987 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 = -384.491932459 -384.492407832 -384.492407832 Force two-norm initial, final = 0.248081 4.74357e-06 Force max component initial, final = 0.23488 1.76272e-06 Final line search alpha, max atom move = 1 1.76272e-06 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91029 | 0.91029 | 0.91029 | 0.0 | 82.47 Neigh | 0.065602 | 0.065602 | 0.065602 | 0.0 | 5.94 Comm | 0.033547 | 0.033547 | 0.033547 | 0.0 | 3.04 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.001039 | 0.001039 | 0.001039 | 0.0 | 0.09 Other | | 0.09302 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 138 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934215 -384.52042 -384.52042 -134.98281 48.27611 -15.970054 -437.25449 -384.52042 0 934300 -384.5214 -384.5214 -6.540859 -8.1027842 -13.755032 2.2352396 -384.5214 0 934400 -384.52142 -384.52142 0.71258375 0.74028233 0.84221755 0.55525137 -384.52142 0 934500 -384.52142 -384.52142 -0.59565289 -0.66550798 -0.29421883 -0.82723184 -384.52142 0 934600 -384.52142 -384.52142 0.24462281 0.2818562 0.22335391 0.22865831 -384.52142 0 934700 -384.52142 -384.52142 0.0054148493 -0.0025855426 0.0097786809 0.0090514096 -384.52142 0 934800 -384.52142 -384.52142 0.00025267347 -0.0020890345 0.0063081708 -0.0034611159 -384.52142 0 934900 -384.52142 -384.52142 -0.0012041131 -0.00051509754 -0.003931732 0.00083449039 -384.52142 0 935000 -384.52142 -384.52142 -1.0394147e-07 -9.6502197e-09 -2.5718761e-07 -4.4986583e-08 -384.52142 0 935100 -384.52142 -384.52142 9.1490252e-09 6.2081806e-08 -8.9398597e-09 -2.5694871e-08 -384.52142 0 935107 -384.52142 -384.52142 -7.2764364e-09 -1.0006925e-08 -3.581487e-09 -8.2408972e-09 -384.52142 0 Loop time of 0.941166 on 1 procs for 892 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 = -384.520415398 -384.521415729 -384.521415729 Force two-norm initial, final = 0.35505 1.90836e-11 Force max component initial, final = 0.338102 7.73569e-12 Final line search alpha, max atom move = 1 7.73569e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7982 | 0.7982 | 0.7982 | 0.0 | 84.81 Neigh | 0.033519 | 0.033519 | 0.033519 | 0.0 | 3.56 Comm | 0.027844 | 0.027844 | 0.027844 | 0.0 | 2.96 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.09 Other | | 0.08057 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935107 -384.55617 -384.55617 -172.48015 66.725346 -14.458146 -569.70764 -384.55617 0 935200 -384.55782 -384.55782 18.379726 4.6772357 51.705667 -1.2437236 -384.55782 0 935300 -384.55784 -384.55784 4.4026679 7.1224357 5.9130385 0.17252957 -384.55784 0 935400 -384.55784 -384.55784 2.7061255 3.7211562 3.3444553 1.0527649 -384.55784 0 935500 -384.55784 -384.55784 -0.45314936 -1.0934859 -0.87535743 0.60939526 -384.55784 0 935600 -384.55784 -384.55784 0.043265328 0.046229326 0.035312474 0.048254183 -384.55784 0 935700 -384.55784 -384.55784 0.0053471673 0.014273947 0.0029941296 -0.0012265751 -384.55784 0 935800 -384.55784 -384.55784 0.011148581 0.019605319 0.014964832 -0.0011244079 -384.55784 0 935900 -384.55784 -384.55784 -0.0002211568 -0.00028302483 -0.00024945475 -0.00013099083 -384.55784 0 936000 -384.55784 -384.55784 4.2196416e-07 1.1759127e-06 9.210193e-08 -2.1221044e-09 -384.55784 0 936100 -384.55784 -384.55784 -2.5860423e-08 -1.0657115e-07 -9.5999117e-09 3.858979e-08 -384.55784 0 936141 -384.55784 -384.55784 -4.6335712e-09 1.3714052e-09 -1.1285708e-08 -3.986411e-09 -384.55784 0 Loop time of 1.11005 on 1 procs for 1034 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 = -384.556173742 -384.557842469 -384.557842469 Force two-norm initial, final = 0.462011 9.39651e-12 Force max component initial, final = 0.440437 8.72299e-12 Final line search alpha, max atom move = 1 8.72299e-12 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92282 | 0.92282 | 0.92282 | 0.0 | 83.13 Neigh | 0.058967 | 0.058967 | 0.058967 | 0.0 | 5.31 Comm | 0.033784 | 0.033784 | 0.033784 | 0.0 | 3.04 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.09 Other | | 0.09324 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 126 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936141 -384.59943 -384.59943 -215.22562 70.487832 -24.143733 -692.02096 -384.59943 0 936200 -384.60176 -384.60176 14.019213 29.135541 19.375839 -6.4537398 -384.60176 0 936300 -384.60188 -384.60188 5.6065034 7.9927779 3.0650052 5.7617271 -384.60188 0 936400 -384.60189 -384.60189 0.35474549 0.2545218 0.29442683 0.51528783 -384.60189 0 936500 -384.60189 -384.60189 -0.055532912 0.16197355 0.17937853 -0.50795081 -384.60189 0 936600 -384.60189 -384.60189 -0.005198978 -0.0042405884 -0.010263258 -0.0010930875 -384.60189 0 936700 -384.60189 -384.60189 -0.011529518 -0.024073268 -0.01808578 0.0075704944 -384.60189 0 936800 -384.60189 -384.60189 -4.647598e-05 -0.00040482556 0.0012888821 -0.0010234845 -384.60189 0 936875 -384.60189 -384.60189 -2.613961e-05 -2.9434614e-05 -3.0623822e-05 -1.8360396e-05 -384.60189 0 Loop time of 0.835103 on 1 procs for 734 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 = -384.599429014 -384.601885866 -384.601885866 Force two-norm initial, final = 0.560392 6.9247e-08 Force max component initial, final = 0.534871 2.36632e-08 Final line search alpha, max atom move = 1 2.36632e-08 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67502 | 0.67502 | 0.67502 | 0.0 | 80.83 Neigh | 0.063836 | 0.063836 | 0.063836 | 0.0 | 7.64 Comm | 0.026156 | 0.026156 | 0.026156 | 0.0 | 3.13 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.08 Other | | 0.06923 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 128 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936875 -384.65077 -384.65077 -261.48189 53.79847 -38.047934 -800.19621 -384.65077 0 936900 -384.65385 -384.65385 19.021543 4.2224448 -10.21695 63.059135 -384.65385 0 937000 -384.65418 -384.65418 6.9530478 12.115522 12.231487 -3.487866 -384.65418 0 937100 -384.65419 -384.65419 5.4390317 8.5410523 8.9732979 -1.197255 -384.65419 0 937200 -384.6542 -384.6542 3.7322696 4.9315656 5.0122976 1.2529456 -384.6542 0 937300 -384.6542 -384.6542 0.15944754 0.25747522 0.012547456 0.20831995 -384.6542 0 937400 -384.6542 -384.6542 0.051758203 0.023513404 0.067685968 0.064075236 -384.6542 0 937500 -384.6542 -384.6542 0.090588998 0.11963454 0.10907865 0.043053801 -384.6542 0 937600 -384.6542 -384.6542 -0.025300449 -0.030889227 -0.0028072878 -0.042204834 -384.6542 0 937662 -384.6542 -384.6542 0.035981223 0.11313865 -0.021259994 0.016065012 -384.6542 0 Loop time of 0.876381 on 1 procs for 787 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 = -384.650768754 -384.654197794 -384.654197794 Force two-norm initial, final = 0.64761 9.00895e-05 Force max component initial, final = 0.618306 8.73781e-05 Final line search alpha, max atom move = 1 8.73781e-05 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68091 | 0.68091 | 0.68091 | 0.0 | 77.70 Neigh | 0.098115 | 0.098115 | 0.098115 | 0.0 | 11.20 Comm | 0.028521 | 0.028521 | 0.028521 | 0.0 | 3.25 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.09 Other | | 0.0679 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 197 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937662 -384.71071 -384.71071 -302.34001 25.51174 -50.228973 -882.30278 -384.71071 0 937700 -384.71479 -384.71479 -110.14167 -57.651788 -135.36455 -137.40868 -384.71479 0 937800 -384.715 -384.715 -0.68110825 -11.065675 13.713041 -4.6906903 -384.715 0 937900 -384.715 -384.715 -1.8838823 -2.2041137 -1.8792283 -1.5683049 -384.715 0 938000 -384.715 -384.715 -0.38082804 -1.1439746 -0.33325763 0.33474807 -384.715 0 938100 -384.715 -384.715 -0.025168469 0.034017479 0.0090519704 -0.11857486 -384.715 0 938155 -384.715 -384.715 0.012500977 0.017264429 -0.0022152862 0.022453788 -384.715 0 Loop time of 0.530399 on 1 procs for 493 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 = -384.710711943 -384.715002375 -384.715002375 Force two-norm initial, final = 0.714631 3.59218e-05 Force max component initial, final = 0.681514 1.73463e-05 Final line search alpha, max atom move = 1 1.73463e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42952 | 0.42952 | 0.42952 | 0.0 | 80.98 Neigh | 0.040802 | 0.040802 | 0.040802 | 0.0 | 7.69 Comm | 0.016545 | 0.016545 | 0.016545 | 0.0 | 3.12 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.09 Other | | 0.04295 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938155 -384.77835 -384.77835 -314.54059 16.429302 -38.695948 -921.35511 -384.77835 0 938200 -384.78301 -384.78301 58.004627 79.272964 62.638151 32.102765 -384.78301 0 938300 -384.78322 -384.78322 -4.6165368 -7.0317688 -1.4552554 -5.3625864 -384.78322 0 938400 -384.78322 -384.78322 1.2063573 -1.7899278 2.3034855 3.1055142 -384.78322 0 938500 -384.78322 -384.78322 -0.067100689 -0.051947083 -0.15095759 0.0016026061 -384.78322 0 938502 -384.78322 -384.78322 0.033275643 0.023209267 0.039427251 0.037190409 -384.78322 0 Loop time of 0.427508 on 1 procs for 347 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 = -384.778352842 -384.783223751 -384.783223751 Force two-norm initial, final = 0.747806 5.40959e-05 Force max component initial, final = 0.711411 3.04322e-05 Final line search alpha, max atom move = 1 3.04322e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32562 | 0.32562 | 0.32562 | 0.0 | 76.17 Neigh | 0.053441 | 0.053441 | 0.053441 | 0.0 | 12.50 Comm | 0.014224 | 0.014224 | 0.014224 | 0.0 | 3.33 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.07 Other | | 0.03381 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 Neighbor list builds = 105 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938502 -384.8511 -384.8511 -298.74379 19.677654 -5.5352783 -910.37375 -384.8511 0 938600 -384.85611 -384.85611 -7.3111319 -9.3988648 -12.989554 0.45502342 -384.85611 0 938700 -384.85612 -384.85612 4.6618137 6.5382364 1.427719 6.0194856 -384.85612 0 938800 -384.85612 -384.85612 -0.87173495 -0.74035234 -1.4856456 -0.38920692 -384.85612 0 938900 -384.85612 -384.85612 -0.16962587 -0.23232243 -0.27200604 -0.0045491247 -384.85612 0 939000 -384.85612 -384.85612 -0.1465984 0.029640985 -0.23966223 -0.22977394 -384.85612 0 939100 -384.85612 -384.85612 -0.040001437 0.016085455 -0.064371228 -0.071718538 -384.85612 0 939200 -384.85612 -384.85612 -0.046985879 0.013145493 -0.096209678 -0.057893453 -384.85612 0 939300 -384.85612 -384.85612 -0.018521414 -0.052266434 0.011454832 -0.014752639 -384.85612 0 939400 -384.85612 -384.85612 -0.00026327435 -0.00032443278 -0.00089400901 0.00042861872 -384.85612 0 939500 -384.85612 -384.85612 -0.0002183239 0.00025741095 -0.00064834912 -0.00026403354 -384.85612 0 939600 -384.85612 -384.85612 8.7269815e-08 4.7546833e-08 1.565637e-08 1.9860624e-07 -384.85612 0 939670 -384.85612 -384.85612 5.7751335e-09 -8.6002939e-09 1.1201744e-08 1.4723951e-08 -384.85612 0 Loop time of 1.23123 on 1 procs for 1168 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 = -384.85110377 -384.856120056 -384.856120056 Force two-norm initial, final = 0.741077 1.74983e-11 Force max component initial, final = 0.702665 1.13669e-11 Final line search alpha, max atom move = 1 1.13669e-11 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0527 | 1.0527 | 1.0527 | 0.0 | 85.50 Neigh | 0.036216 | 0.036216 | 0.036216 | 0.0 | 2.94 Comm | 0.035712 | 0.035712 | 0.035712 | 0.0 | 2.90 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.0011954 | 0.0011954 | 0.0011954 | 0.0 | 0.10 Other | | 0.1052 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 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 : 939670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939670 -384.92486 -384.92486 -267.24131 15.342735 41.028173 -858.09483 -384.92486 0 939700 -384.92928 -384.92928 -39.376473 -73.016628 -15.46052 -29.65227 -384.92928 0 939800 -384.92963 -384.92963 5.1282923 -0.57302437 4.6483523 11.309549 -384.92963 0 939900 -384.92964 -384.92964 -1.0449944 -1.8498178 -1.4171221 0.13195663 -384.92964 0 940000 -384.92964 -384.92964 0.84366684 0.71456544 0.86157946 0.95485562 -384.92964 0 940100 -384.92964 -384.92964 -0.10618171 -0.10853237 -0.099056819 -0.11095593 -384.92964 0 940200 -384.92964 -384.92964 -0.00016103464 -0.00014707773 -0.00038515697 4.9130771e-05 -384.92964 0 940300 -384.92964 -384.92964 -6.4256607e-06 -8.5398238e-05 -2.5826604e-05 9.194786e-05 -384.92964 0 940400 -384.92964 -384.92964 3.1289236e-07 3.2693071e-07 3.2194504e-07 2.8980132e-07 -384.92964 0 940475 -384.92964 -384.92964 2.4939388e-08 2.7336584e-08 2.7558102e-08 1.9923479e-08 -384.92964 0 Loop time of 0.880648 on 1 procs for 805 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 = -384.924859894 -384.929637577 -384.929637577 Force two-norm initial, final = 0.702143 3.48047e-11 Force max component initial, final = 0.66209 2.12561e-11 Final line search alpha, max atom move = 1 2.12561e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74033 | 0.74033 | 0.74033 | 0.0 | 84.07 Neigh | 0.038374 | 0.038374 | 0.038374 | 0.0 | 4.36 Comm | 0.026154 | 0.026154 | 0.026154 | 0.0 | 2.97 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.10 Other | | 0.0748 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940475 -384.99493 -384.99493 -228.71493 -8.2359619 89.333851 -767.24268 -384.99493 0 940500 -384.99871 -384.99871 -13.249218 -25.746407 -15.893193 1.8919468 -384.99871 0 940600 -384.999 -384.999 1.6981486 4.1429372 5.1912375 -4.2397289 -384.999 0 940700 -384.99901 -384.99901 0.30515919 0.2282084 0.39976673 0.28750243 -384.99901 0 940800 -384.99901 -384.99901 -0.19626732 0.027607268 -0.30516743 -0.31124181 -384.99901 0 940900 -384.99901 -384.99901 -0.04245076 -0.093887151 -0.099403593 0.065938464 -384.99901 0 941000 -384.99901 -384.99901 -0.0056716456 -0.00097374911 -0.010935668 -0.0051055196 -384.99901 0 941100 -384.99901 -384.99901 -0.00022541578 0.00017645651 -0.00022583522 -0.00062686863 -384.99901 0 941200 -384.99901 -384.99901 -5.360879e-05 -7.9653629e-05 -5.4157086e-05 -2.7015656e-05 -384.99901 0 941285 -384.99901 -384.99901 -2.3919399e-09 3.4977686e-10 -1.4229986e-08 6.7043897e-09 -384.99901 0 Loop time of 0.887497 on 1 procs for 810 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 = -384.994928744 -384.999010991 -384.999010991 Force two-norm initial, final = 0.633482 1.36558e-11 Force max component initial, final = 0.591818 1.09726e-11 Final line search alpha, max atom move = 1 1.09726e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7425 | 0.7425 | 0.7425 | 0.0 | 83.66 Neigh | 0.042405 | 0.042405 | 0.042405 | 0.0 | 4.78 Comm | 0.026417 | 0.026417 | 0.026417 | 0.0 | 2.98 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.10 Other | | 0.07517 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941285 -385.05639 -385.05639 -186.16733 -50.350444 135.29676 -643.4483 -385.05639 0 941300 -385.0591 -385.0591 -85.095976 -106.1936 -43.121658 -105.97267 -385.0591 0 941400 -385.05941 -385.05941 3.3735831 -2.1124529 12.144648 0.088553803 -385.05941 0 941500 -385.05941 -385.05941 -0.12285277 -0.14286351 -0.10686259 -0.11883221 -385.05941 0 941600 -385.05941 -385.05941 -0.18828502 -0.10487067 -0.21367382 -0.24631057 -385.05941 0 941700 -385.05941 -385.05941 -0.0073675664 -0.02459463 0.019801539 -0.017309608 -385.05941 0 941800 -385.05941 -385.05941 -0.00042738601 -0.00036313585 -0.00045276676 -0.00046625544 -385.05941 0 941900 -385.05941 -385.05941 -3.0412519e-05 -3.1569903e-05 -6.0964746e-06 -5.357118e-05 -385.05941 0 941924 -385.05941 -385.05941 4.5993379e-06 5.8367622e-06 3.6137996e-06 4.3474519e-06 -385.05941 0 Loop time of 0.676733 on 1 procs for 639 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 = -385.056392708 -385.059409132 -385.059409132 Force two-norm initial, final = 0.541506 6.59492e-09 Force max component initial, final = 0.496208 4.49985e-09 Final line search alpha, max atom move = 1 4.49985e-09 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57217 | 0.57217 | 0.57217 | 0.0 | 84.55 Neigh | 0.025853 | 0.025853 | 0.025853 | 0.0 | 3.82 Comm | 0.020307 | 0.020307 | 0.020307 | 0.0 | 3.00 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.09 Other | | 0.05766 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 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 : 941924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941924 -385.10472 -385.10472 -141.75356 -104.3789 175.80996 -496.69175 -385.10472 0 942000 -385.1066 -385.1066 8.3327581 11.403961 6.0226379 7.5716755 -385.1066 0 942100 -385.10663 -385.10663 -0.82713146 -1.4306733 -0.55885079 -0.49187026 -385.10663 0 942200 -385.10663 -385.10663 -0.82142342 -1.0585282 -0.30187335 -1.1038687 -385.10663 0 942300 -385.10663 -385.10663 2.0395565 2.5730135 2.4617723 1.0838836 -385.10663 0 942400 -385.10663 -385.10663 -0.3655571 -0.47889742 -0.30403208 -0.31374178 -385.10663 0 942500 -385.10663 -385.10663 -0.01231452 -0.028363784 0.071052297 -0.079632072 -385.10663 0 942600 -385.10663 -385.10663 -0.0040935766 0.012140637 -0.0019649473 -0.02245642 -385.10663 0 942700 -385.10663 -385.10663 0.00030927458 -0.0010639411 0.00087554722 0.0011162176 -385.10663 0 942800 -385.10663 -385.10663 -1.3045772e-06 -3.6048213e-06 -1.3096859e-05 1.2787949e-05 -385.10663 0 942814 -385.10663 -385.10663 -3.4618844e-06 6.1346249e-06 7.4893543e-06 -2.4009632e-05 -385.10663 0 Loop time of 0.945577 on 1 procs for 890 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 = -385.104718656 -385.106633933 -385.106633933 Force two-norm initial, final = 0.439548 2.01511e-08 Force max component initial, final = 0.382962 1.85162e-08 Final line search alpha, max atom move = 1 1.85162e-08 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80326 | 0.80326 | 0.80326 | 0.0 | 84.95 Neigh | 0.034496 | 0.034496 | 0.034496 | 0.0 | 3.65 Comm | 0.027642 | 0.027642 | 0.027642 | 0.0 | 2.92 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.09 Other | | 0.07915 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942814 -385.13698 -385.13698 -90.974841 -160.11555 207.97461 -320.78358 -385.13698 0 942900 -385.13784 -385.13784 -0.7708619 -5.9700404 11.324516 -7.6670611 -385.13784 0 943000 -385.13785 -385.13785 -0.6276694 -0.61789385 -0.72550401 -0.53961033 -385.13785 0 943100 -385.13785 -385.13785 0.31325172 0.37845692 -0.12089622 0.68219446 -385.13785 0 943200 -385.13785 -385.13785 0.10898682 0.10928425 0.11168746 0.10598874 -385.13785 0 943300 -385.13785 -385.13785 -0.0069163426 -0.0064306857 -0.0042984588 -0.010019883 -385.13785 0 943400 -385.13785 -385.13785 -0.00017513496 -0.00017746497 -0.00013136857 -0.00021657133 -385.13785 0 943500 -385.13785 -385.13785 2.5866624e-07 -2.6659829e-05 1.0241541e-05 1.7194287e-05 -385.13785 0 943600 -385.13785 -385.13785 -5.2548187e-09 -3.609252e-09 -1.4332215e-08 2.1770108e-09 -385.13785 0 943617 -385.13785 -385.13785 2.8492506e-09 2.8476182e-09 -3.9171468e-09 9.6172803e-09 -385.13785 0 Loop time of 0.839288 on 1 procs for 803 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 = -385.13698179 -385.137847096 -385.137847096 Force two-norm initial, final = 0.33407 8.9495e-12 Force max component initial, final = 0.247298 7.41524e-12 Final line search alpha, max atom move = 1 7.41524e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72181 | 0.72181 | 0.72181 | 0.0 | 86.00 Neigh | 0.020342 | 0.020342 | 0.020342 | 0.0 | 2.42 Comm | 0.024081 | 0.024081 | 0.024081 | 0.0 | 2.87 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.09 Other | | 0.07212 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 943617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943617 -385.1521 -385.1521 -41.404913 -210.49914 232.58105 -146.29665 -385.1521 0 943700 -385.15234 -385.15234 -1.2440163 0.076488044 -3.1825734 -0.62596366 -385.15234 0 943800 -385.15234 -385.15234 -0.09579493 1.3788402 -1.2152805 -0.45094451 -385.15234 0 943900 -385.15234 -385.15234 -0.24111113 -0.39978353 -0.36776582 0.044215952 -385.15234 0 944000 -385.15234 -385.15234 0.034191144 -0.035082191 0.081697481 0.055958142 -385.15234 0 944100 -385.15234 -385.15234 0.00029132343 0.00088477651 4.1388777e-05 -5.2194983e-05 -385.15234 0 944200 -385.15234 -385.15234 6.0129389e-05 2.8432622e-05 0.000107544 4.4411545e-05 -385.15234 0 944300 -385.15234 -385.15234 4.2037208e-07 1.030301e-06 -4.1145821e-07 6.4227346e-07 -385.15234 0 944355 -385.15234 -385.15234 1.997692e-08 8.9707644e-08 2.7941764e-08 -5.7718647e-08 -385.15234 0 Loop time of 0.771531 on 1 procs for 738 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 = -385.152098618 -385.152342 -385.152342 Force two-norm initial, final = 0.270995 8.55773e-11 Force max component initial, final = 0.179284 6.91645e-11 Final line search alpha, max atom move = 1 6.91645e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67269 | 0.67269 | 0.67269 | 0.0 | 87.19 Neigh | 0.0085711 | 0.0085711 | 0.0085711 | 0.0 | 1.11 Comm | 0.021605 | 0.021605 | 0.021605 | 0.0 | 2.80 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.09 Other | | 0.0678 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 944355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944355 -385.15158 -385.15158 3.7220847 -246.85614 246.2242 11.798201 -385.15158 0 944400 -385.15165 -385.15165 0.15063693 0.28390053 -0.068790075 0.23680032 -385.15165 0 944500 -385.15165 -385.15165 -0.43119693 -0.66048884 -0.84348149 0.21037953 -385.15165 0 944600 -385.15165 -385.15165 -0.15004081 -0.22489185 0.036051409 -0.26128199 -385.15165 0 944700 -385.15165 -385.15165 -0.011751439 0.0044069354 -0.031995286 -0.0076659658 -385.15165 0 944800 -385.15165 -385.15165 -2.541445e-06 -1.6706198e-05 -3.982513e-06 1.3064376e-05 -385.15165 0 944900 -385.15165 -385.15165 -4.4270461e-08 2.1736275e-08 -1.1219688e-07 -4.2350775e-08 -385.15165 0 944985 -385.15165 -385.15165 -6.7086432e-09 -2.6324995e-09 -8.9135735e-09 -8.5798565e-09 -385.15165 0 Loop time of 0.639067 on 1 procs for 630 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 = -385.151576404 -385.151649579 -385.151649579 Force two-norm initial, final = 0.269184 1.14908e-11 Force max component initial, final = 0.190279 6.86847e-12 Final line search alpha, max atom move = 1 6.86847e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56181 | 0.56181 | 0.56181 | 0.0 | 87.91 Neigh | 0.0016658 | 0.0016658 | 0.0016658 | 0.0 | 0.26 Comm | 0.01791 | 0.01791 | 0.01791 | 0.0 | 2.80 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.10 Other | | 0.05695 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 944985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944985 -385.13878 -385.13878 35.200006 -267.97028 246.95989 126.61041 -385.13878 0 945000 -385.13897 -385.13897 29.849658 63.812524 11.013667 14.722783 -385.13897 0 945100 -385.13898 -385.13898 1.5376938 2.9258809 1.2179513 0.46924925 -385.13898 0 945200 -385.13898 -385.13898 0.4345437 0.69315819 0.093387516 0.51708539 -385.13898 0 945300 -385.13898 -385.13898 0.20753654 0.20535244 0.079027896 0.33822929 -385.13898 0 945400 -385.13898 -385.13898 -0.0060793544 0.0012322468 -0.019650211 0.00017990084 -385.13898 0 945500 -385.13898 -385.13898 -0.0029555854 -0.0019438143 -0.0024653124 -0.0044576295 -385.13898 0 945600 -385.13898 -385.13898 -4.9060483e-05 0.00024904552 -0.00016645944 -0.00022976752 -385.13898 0 945700 -385.13898 -385.13898 -3.3689468e-07 1.8432869e-06 -2.4180318e-06 -4.3593914e-07 -385.13898 0 945800 -385.13898 -385.13898 -4.173199e-09 -8.1549977e-09 -1.6368423e-09 -2.727757e-09 -385.13898 0 945868 -385.13898 -385.13898 2.3399343e-08 1.7892038e-08 4.5405397e-09 4.7765453e-08 -385.13898 0 Loop time of 0.899566 on 1 procs for 883 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 = -385.13878414 -385.138982806 -385.138982806 Force two-norm initial, final = 0.300228 4.01377e-11 Force max component initial, final = 0.206556 3.6817e-11 Final line search alpha, max atom move = 1 3.6817e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78715 | 0.78715 | 0.78715 | 0.0 | 87.50 Neigh | 0.00822 | 0.00822 | 0.00822 | 0.0 | 0.91 Comm | 0.025239 | 0.025239 | 0.025239 | 0.0 | 2.81 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.10 Other | | 0.07787 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 945868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945868 -385.11786 -385.11786 50.524228 -268.72761 233.11012 187.19017 -385.11786 0 945900 -385.11822 -385.11822 -0.86050834 -6.9578601 12.85908 -8.4827449 -385.11822 0 946000 -385.11823 -385.11823 -0.75597886 -0.75142043 -1.3773269 -0.13918924 -385.11823 0 946100 -385.11823 -385.11823 -0.62098966 -1.2501699 -0.18403127 -0.42876779 -385.11823 0 946200 -385.11823 -385.11823 -0.18393663 -0.31981628 0.056624319 -0.28861793 -385.11823 0 946300 -385.11823 -385.11823 0.1069881 0.15323172 0.065385303 0.10234728 -385.11823 0 946400 -385.11823 -385.11823 0.0017466303 -0.0005284624 0.0091339801 -0.0033656268 -385.11823 0 946500 -385.11823 -385.11823 0.00022541265 6.646332e-05 0.00026994141 0.00033983323 -385.11823 0 946600 -385.11823 -385.11823 5.5206597e-05 0.00015461104 -7.4982777e-05 8.5991533e-05 -385.11823 0 946658 -385.11823 -385.11823 4.2419826e-07 3.3644334e-07 5.0155595e-07 4.3459549e-07 -385.11823 0 Loop time of 0.82544 on 1 procs for 790 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.117858642 -385.118232915 -385.118232915 Force two-norm initial, final = 0.316354 5.75883e-10 Force max component initial, final = 0.20715 3.86549e-10 Final line search alpha, max atom move = 1 3.86549e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7175 | 0.7175 | 0.7175 | 0.0 | 86.92 Neigh | 0.012049 | 0.012049 | 0.012049 | 0.0 | 1.46 Comm | 0.023401 | 0.023401 | 0.023401 | 0.0 | 2.84 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.09 Other | | 0.07156 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 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 : 946658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946658 -385.09266 -385.09266 67.882382 -225.19276 210.11667 218.72323 -385.09266 0 946700 -385.09311 -385.09311 2.6785695 6.8601218 2.5806842 -1.4050976 -385.09311 0 946800 -385.09312 -385.09312 0.60169547 0.84882127 0.65008062 0.30618451 -385.09312 0 946900 -385.09312 -385.09312 0.2511409 0.28013405 0.15796708 0.31532156 -385.09312 0 947000 -385.09312 -385.09312 0.048408757 0.065617432 0.054998192 0.024610646 -385.09312 0 947100 -385.09312 -385.09312 0.057289635 -0.078360164 0.1059391 0.14428997 -385.09312 0 947200 -385.09312 -385.09312 -0.0026620362 0.0015801173 -0.0038135415 -0.0057526844 -385.09312 0 947300 -385.09312 -385.09312 0.0014302414 0.0025385286 0.0016213591 0.00013083649 -385.09312 0 947327 -385.09312 -385.09312 0.00042154022 0.00075455054 -0.00024694051 0.00075701065 -385.09312 0 Loop time of 0.699079 on 1 procs for 669 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 = -385.092658899 -385.093124872 -385.093124872 Force two-norm initial, final = 0.30076 8.55608e-07 Force max component initial, final = 0.173602 5.83534e-07 Final line search alpha, max atom move = 1 5.83534e-07 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59262 | 0.59262 | 0.59262 | 0.0 | 84.77 Neigh | 0.026969 | 0.026969 | 0.026969 | 0.0 | 3.86 Comm | 0.02031 | 0.02031 | 0.02031 | 0.0 | 2.91 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.10 Other | | 0.05833 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22458 ave 22458 max 22458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22458 Ave neighs/atom = 193.603 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947327 -385.06628 -385.06628 95.957342 -135.53259 182.41443 240.99018 -385.06628 0 947400 -385.06676 -385.06676 4.3125501 8.4789499 -7.0868072 11.545507 -385.06676 0 947500 -385.06676 -385.06676 1.3347759 0.54781643 2.0677411 1.3887702 -385.06676 0 947600 -385.06676 -385.06676 0.031951161 0.037862964 0.023451573 0.034538947 -385.06676 0 947700 -385.06676 -385.06676 0.00075701057 0.0024548638 0.0062021344 -0.0063859665 -385.06676 0 947800 -385.06676 -385.06676 -2.0757734e-05 2.5016792e-06 -0.00017820608 0.0001134312 -385.06676 0 947859 -385.06676 -385.06676 7.2797163e-06 7.1941604e-06 1.2825505e-05 1.8194831e-06 -385.06676 0 Loop time of 0.568748 on 1 procs for 532 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.066281044 -385.066761911 -385.066761911 Force two-norm initial, final = 0.266954 2.51915e-08 Force max component initial, final = 0.185792 9.88746e-09 Final line search alpha, max atom move = 1 9.88746e-09 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48274 | 0.48274 | 0.48274 | 0.0 | 84.88 Neigh | 0.02065 | 0.02065 | 0.02065 | 0.0 | 3.63 Comm | 0.01664 | 0.01664 | 0.01664 | 0.0 | 2.93 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.09 Other | | 0.04811 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 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 : 947859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947859 -385.04135 -385.04135 119.28226 -38.548054 147.18014 249.2147 -385.04135 0 947900 -385.04176 -385.04176 11.294815 29.949605 -10.576868 14.511708 -385.04176 0 948000 -385.04178 -385.04178 -0.39547714 1.0220501 0.19127453 -2.3997561 -385.04178 0 948100 -385.04178 -385.04178 1.4547353 1.5944586 0.94097544 1.828772 -385.04178 0 948200 -385.04178 -385.04178 -0.054594124 1.3637274e-07 -0.05183111 -0.1119514 -385.04178 0 948218 -385.04178 -385.04178 -0.0015781249 0.012132209 -0.018731266 0.001864682 -385.04178 0 Loop time of 0.374479 on 1 procs for 359 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 = -385.041347585 -385.041777751 -385.041777751 Force two-norm initial, final = 0.236401 4.76845e-05 Force max component initial, final = 0.19215 1.44431e-05 Final line search alpha, max atom move = 1 1.44431e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31084 | 0.31084 | 0.31084 | 0.0 | 83.01 Neigh | 0.021007 | 0.021007 | 0.021007 | 0.0 | 5.61 Comm | 0.011392 | 0.011392 | 0.011392 | 0.0 | 3.04 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.08 Other | | 0.03084 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22458 ave 22458 max 22458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22458 Ave neighs/atom = 193.603 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 : 948218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948218 -385.02039 -385.02039 118.66128 23.519397 104.4124 228.05205 -385.02039 0 948300 -385.02068 -385.02068 -0.24136558 1.4208611 0.098086717 -2.2430445 -385.02068 0 948400 -385.02069 -385.02069 0.29507945 0.54501958 0.29841315 0.041805611 -385.02069 0 948500 -385.02069 -385.02069 0.5804799 0.63066559 0.39183922 0.71893489 -385.02069 0 948600 -385.02069 -385.02069 0.02484821 0.035674361 0.0037414252 0.035128844 -385.02069 0 948700 -385.02069 -385.02069 -0.0010823523 0.00013768588 -0.00086660156 -0.0025181413 -385.02069 0 948800 -385.02069 -385.02069 -0.0018156268 -0.0013954102 -0.0015268302 -0.00252464 -385.02069 0 948900 -385.02069 -385.02069 -3.7431901e-05 -0.00024777588 0.00039036786 -0.00025488769 -385.02069 0 949000 -385.02069 -385.02069 1.1708565e-08 1.3080669e-08 4.4675906e-09 1.7577436e-08 -385.02069 0 949059 -385.02069 -385.02069 -1.5992e-08 -4.7290892e-09 -7.0329474e-09 -3.6213964e-08 -385.02069 0 Loop time of 0.808734 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.02038627 -385.020686938 -385.020686938 Force two-norm initial, final = 0.202495 2.88827e-11 Force max component initial, final = 0.175854 2.79249e-11 Final line search alpha, max atom move = 1 2.79249e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71086 | 0.71086 | 0.71086 | 0.0 | 87.90 Neigh | 0.0060592 | 0.0060592 | 0.0060592 | 0.0 | 0.75 Comm | 0.022426 | 0.022426 | 0.022426 | 0.0 | 2.77 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.09 Other | | 0.06849 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949059 -385.00583 -385.00583 90.922443 40.930385 57.239491 174.59745 -385.00583 0 949100 -385.00596 -385.00596 -2.3108518 -13.418758 6.8520893 -0.36588661 -385.00596 0 949200 -385.00597 -385.00597 0.44431154 0.35862533 0.52404725 0.45026204 -385.00597 0 949300 -385.00597 -385.00597 -0.30814765 -0.4878881 -0.030147509 -0.40640735 -385.00597 0 949400 -385.00597 -385.00597 0.027190091 0.017611179 0.025356931 0.038602163 -385.00597 0 949442 -385.00597 -385.00597 0.0077650171 0.0093479778 0.0096402491 0.0043068244 -385.00597 0 Loop time of 0.378879 on 1 procs for 383 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.005830518 -385.005971257 -385.005971257 Force two-norm initial, final = 0.149564 1.21239e-05 Force max component initial, final = 0.134651 7.43554e-06 Final line search alpha, max atom move = 1 7.43554e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32356 | 0.32356 | 0.32356 | 0.0 | 85.40 Neigh | 0.012074 | 0.012074 | 0.012074 | 0.0 | 3.19 Comm | 0.010946 | 0.010946 | 0.010946 | 0.0 | 2.89 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.09 Other | | 0.03189 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 949442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949442 -384.99944 -384.99944 44.109138 34.699849 7.4706772 90.156889 -384.99944 0 949500 -384.99947 -384.99947 0.50430713 -0.48743233 -1.3977131 3.3980668 -384.99947 0 949600 -384.99947 -384.99947 0.68238976 0.64389893 0.93031592 0.47295443 -384.99947 0 949700 -384.99947 -384.99947 -0.28034459 -0.30751425 -0.24184711 -0.2916724 -384.99947 0 949800 -384.99947 -384.99947 -0.0020677072 -0.028763928 0.016461707 0.0060990992 -384.99947 0 949900 -384.99947 -384.99947 0.0031888362 0.0019479379 0.0042415304 0.0033770402 -384.99947 0 950000 -384.99947 -384.99947 -2.5926042e-06 -1.5453802e-05 1.4043782e-05 -6.3677924e-06 -384.99947 0 950100 -384.99947 -384.99947 -6.1453983e-07 -4.701265e-07 -7.9909974e-07 -5.7439326e-07 -384.99947 0 950200 -384.99947 -384.99947 3.672749e-08 1.0341382e-07 -1.7643982e-08 2.4412631e-08 -384.99947 0 950261 -384.99947 -384.99947 6.4863921e-09 1.4838029e-09 7.1547537e-09 1.082062e-08 -384.99947 0 Loop time of 0.775891 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.999444467 -384.999471514 -384.999471514 Force two-norm initial, final = 0.0758112 1.01883e-11 Force max component initial, final = 0.0695362 8.3456e-12 Final line search alpha, max atom move = 1 8.3456e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68265 | 0.68265 | 0.68265 | 0.0 | 87.98 Neigh | 0.0038781 | 0.0038781 | 0.0038781 | 0.0 | 0.50 Comm | 0.021734 | 0.021734 | 0.021734 | 0.0 | 2.80 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.09 Other | | 0.06679 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950261 -385.00149 -385.00149 -18.84509 11.247735 -44.955393 -22.827612 -385.00149 0 950300 -385.00152 -385.00152 -0.14788928 -0.57892023 1.6672564 -1.532004 -385.00152 0 950400 -385.00152 -385.00152 -0.92102931 -1.1306155 -0.68447696 -0.94799551 -385.00152 0 950500 -385.00152 -385.00152 0.0095179691 -0.016925655 -0.024484752 0.069964314 -385.00152 0 950600 -385.00152 -385.00152 0.0018623422 0.0021759082 0.0014752108 0.0019359075 -385.00152 0 950700 -385.00152 -385.00152 2.2885978e-09 1.9634458e-07 -8.5958948e-08 -1.0351984e-07 -385.00152 0 950711 -385.00152 -385.00152 -1.6617767e-08 -3.413172e-08 4.3680981e-08 -5.9402564e-08 -385.00152 0 Loop time of 0.430047 on 1 procs for 450 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 = -385.001490648 -385.001521476 -385.001521476 Force two-norm initial, final = 0.0451306 8.12521e-11 Force max component initial, final = 0.0346746 4.58173e-11 Final line search alpha, max atom move = 1 4.58173e-11 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37635 | 0.37635 | 0.37635 | 0.0 | 87.51 Neigh | 0.0043499 | 0.0043499 | 0.0043499 | 0.0 | 1.01 Comm | 0.012267 | 0.012267 | 0.012267 | 0.0 | 2.85 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.09 Other | | 0.03659 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950711 -385.01076 -385.01076 -86.421213 -17.720254 -95.85626 -145.68712 -385.01076 0 950800 -385.01095 -385.01095 0.29524688 -4.8265766 1.8479485 3.8643687 -385.01095 0 950900 -385.01095 -385.01095 0.4834542 0.90746492 1.9199924 -1.3770947 -385.01095 0 951000 -385.01095 -385.01095 0.10783444 0.89642051 -0.0058122244 -0.56710497 -385.01095 0 951100 -385.01095 -385.01095 -0.20698358 -0.64032031 0.0043034802 0.015066099 -385.01095 0 951175 -385.01095 -385.01095 0.0074116395 -0.028065358 -0.043184989 0.093485266 -385.01095 0 Loop time of 0.463778 on 1 procs for 464 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 = -385.010764718 -385.010948651 -385.010948651 Force two-norm initial, final = 0.142839 8.47721e-05 Force max component initial, final = 0.112368 7.21043e-05 Final line search alpha, max atom move = 1 7.21043e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3936 | 0.3936 | 0.3936 | 0.0 | 84.87 Neigh | 0.017201 | 0.017201 | 0.017201 | 0.0 | 3.71 Comm | 0.01368 | 0.01368 | 0.01368 | 0.0 | 2.95 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.09 Other | | 0.03882 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 951175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951175 -385.02561 -385.02561 -139.59915 -15.148196 -142.30489 -261.34436 -385.02561 0 951200 -385.02601 -385.02601 11.910766 -13.994931 -30.033505 79.760735 -385.02601 0 951300 -385.02606 -385.02606 -0.73504952 -0.91878558 -2.6294947 1.3431317 -385.02606 0 951400 -385.02607 -385.02607 0.41070475 0.075446424 0.60521846 0.55144938 -385.02607 0 951500 -385.02607 -385.02607 0.26275932 0.48335655 0.38839822 -0.083476798 -385.02607 0 951600 -385.02607 -385.02607 0.034935309 0.15327901 0.0464012 -0.094874282 -385.02607 0 951700 -385.02607 -385.02607 0.089345237 0.11393914 0.072138341 0.081958233 -385.02607 0 951800 -385.02607 -385.02607 0.22050544 0.21745255 0.21069317 0.2333706 -385.02607 0 951900 -385.02607 -385.02607 0.0051572951 0.0081885386 0.0089673127 -0.0016839661 -385.02607 0 952000 -385.02607 -385.02607 -0.0019793604 -0.0029531375 -0.00063763244 -0.0023473112 -385.02607 0 952100 -385.02607 -385.02607 -0.00010242404 -4.7918915e-05 -0.00011382929 -0.00014552392 -385.02607 0 952200 -385.02607 -385.02607 -2.7899438e-07 -2.8118651e-07 -2.1551774e-07 -3.4027888e-07 -385.02607 0 952300 -385.02607 -385.02607 -7.1879769e-10 5.4435845e-09 -3.357079e-09 -4.2428985e-09 -385.02607 0 952318 -385.02607 -385.02607 6.8906062e-09 9.1852308e-09 -2.9849231e-09 1.4471511e-08 -385.02607 0 Loop time of 1.11692 on 1 procs for 1143 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 = -385.025610427 -385.02606536 -385.02606536 Force two-norm initial, final = 0.239431 1.57056e-11 Force max component initial, final = 0.201556 1.11609e-11 Final line search alpha, max atom move = 1 1.11609e-11 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96243 | 0.96243 | 0.96243 | 0.0 | 86.17 Neigh | 0.026409 | 0.026409 | 0.026409 | 0.0 | 2.36 Comm | 0.032394 | 0.032394 | 0.032394 | 0.0 | 2.90 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.02 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.09 Other | | 0.0944 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952318 -385.04459 -385.04459 -162.31358 40.797957 -183.76885 -343.96986 -385.04459 0 952400 -385.04528 -385.04528 -2.0053564 -4.5780878 7.3762313 -8.8142129 -385.04528 0 952500 -385.04529 -385.04529 -0.19178539 -0.54253441 0.29910748 -0.33192925 -385.04529 0 952600 -385.04529 -385.04529 -0.24199097 -0.37105865 -0.81108015 0.45616588 -385.04529 0 952700 -385.04529 -385.04529 -0.035487583 -0.030821587 -0.028889318 -0.046751845 -385.04529 0 952800 -385.04529 -385.04529 -0.00023686887 0.00080272181 -0.0022110917 0.00069776322 -385.04529 0 952900 -385.04529 -385.04529 -0.0013260653 -0.0011027049 -0.0015573784 -0.0013181127 -385.04529 0 953000 -385.04529 -385.04529 -0.00075279492 -0.0005026226 -0.0011450157 -0.00061074642 -385.04529 0 953100 -385.04529 -385.04529 7.581993e-08 -7.649318e-07 8.4923005e-07 1.4316154e-07 -385.04529 0 953200 -385.04529 -385.04529 -6.6824458e-09 -4.4601812e-09 -6.2367195e-08 4.6780039e-08 -385.04529 0 953212 -385.04529 -385.04529 -2.5263759e-08 -4.2697261e-08 -2.309082e-08 -1.0003197e-08 -385.04529 0 Loop time of 0.905784 on 1 procs for 894 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 = -385.044587986 -385.045292173 -385.045292173 Force two-norm initial, final = 0.313006 4.14678e-11 Force max component initial, final = 0.265237 3.29145e-11 Final line search alpha, max atom move = 1 3.29145e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76562 | 0.76562 | 0.76562 | 0.0 | 84.53 Neigh | 0.035928 | 0.035928 | 0.035928 | 0.0 | 3.97 Comm | 0.027061 | 0.027061 | 0.027061 | 0.0 | 2.99 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.10 Other | | 0.07613 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953212 -385.06589 -385.06589 -155.08283 124.9027 -218.87285 -371.27835 -385.06589 0 953300 -385.06666 -385.06666 5.0721087 5.6703418 11.605027 -2.0590431 -385.06666 0 953400 -385.06668 -385.06668 2.4065202 1.55093 3.033982 2.6346485 -385.06668 0 953500 -385.06668 -385.06668 -0.11289344 -0.18626233 -0.10474525 -0.04767273 -385.06668 0 953600 -385.06668 -385.06668 -0.027582474 0.10373126 -0.089754017 -0.096724665 -385.06668 0 953700 -385.06668 -385.06668 -0.087280113 -0.21703523 0.036831301 -0.081636409 -385.06668 0 953800 -385.06668 -385.06668 -0.036054285 0.022756003 -0.10626614 -0.024652722 -385.06668 0 953900 -385.06668 -385.06668 -0.011610514 0.0045201811 -0.02825118 -0.011100544 -385.06668 0 953996 -385.06668 -385.06668 0.0056628645 0.0050539065 0.0058281005 0.0061065867 -385.06668 0 Loop time of 0.760377 on 1 procs for 784 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 = -385.065885306 -385.066681857 -385.066681857 Force two-norm initial, final = 0.356063 7.87068e-06 Force max component initial, final = 0.286244 4.70845e-06 Final line search alpha, max atom move = 1 4.70845e-06 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64869 | 0.64869 | 0.64869 | 0.0 | 85.31 Neigh | 0.024837 | 0.024837 | 0.024837 | 0.0 | 3.27 Comm | 0.022342 | 0.022342 | 0.022342 | 0.0 | 2.94 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.09 Other | | 0.06369 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22474 ave 22474 max 22474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22474 Ave neighs/atom = 193.741 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 : 953996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953996 -385.08652 -385.08652 -126.54878 203.02892 -247.31946 -335.35579 -385.08652 0 954000 -385.08669 -385.08669 -202.73621 -111.56911 -77.681347 -418.95816 -385.08669 0 954100 -385.08721 -385.08721 -9.050745 -2.7801637 -19.057609 -5.3144624 -385.08721 0 954200 -385.08721 -385.08721 1.2708462 1.3486125 0.75139899 1.7125271 -385.08721 0 954300 -385.08721 -385.08721 -0.33942458 -0.55954896 -0.66623419 0.20750941 -385.08721 0 954400 -385.08721 -385.08721 -0.23798856 -0.19837349 -0.2967423 -0.21884991 -385.08721 0 954500 -385.08721 -385.08721 -0.0052167735 -0.017795335 -0.0092464137 0.011391428 -385.08721 0 954600 -385.08721 -385.08721 -0.00079535112 -0.0008541625 -0.00078431548 -0.00074757538 -385.08721 0 954700 -385.08721 -385.08721 -3.2510716e-07 2.9251254e-05 -4.0601852e-05 1.0375276e-05 -385.08721 0 954800 -385.08721 -385.08721 3.69769e-07 3.4047799e-07 3.0906439e-07 4.5976461e-07 -385.08721 0 954884 -385.08721 -385.08721 -4.6378498e-08 -3.6403989e-08 -2.9029253e-08 -7.3702252e-08 -385.08721 0 Loop time of 0.900986 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.086519196 -385.087213004 -385.087213004 Force two-norm initial, final = 0.365445 6.80544e-11 Force max component initial, final = 0.258504 5.68182e-11 Final line search alpha, max atom move = 1 5.68182e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76579 | 0.76579 | 0.76579 | 0.0 | 84.99 Neigh | 0.030336 | 0.030336 | 0.030336 | 0.0 | 3.37 Comm | 0.026599 | 0.026599 | 0.026599 | 0.0 | 2.95 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.09 Other | | 0.07732 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22494 ave 22494 max 22494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22494 Ave neighs/atom = 193.914 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954884 -385.10215 -385.10215 -83.62348 250.30903 -266.17775 -235.00171 -385.10215 0 954900 -385.10246 -385.10246 85.233472 30.635344 106.94182 118.12325 -385.10246 0 955000 -385.10254 -385.10254 5.3294473 7.6700131 7.6859386 0.63239004 -385.10254 0 955100 -385.10254 -385.10254 -0.46269667 0.64917428 0.43016531 -2.4674296 -385.10254 0 955200 -385.10254 -385.10254 -0.66358347 -0.061685323 -0.474993 -1.4540721 -385.10254 0 955300 -385.10254 -385.10254 -0.53051879 -0.34467739 -0.74101932 -0.50585967 -385.10254 0 955400 -385.10254 -385.10254 -0.093308019 -0.0091514125 -0.1479112 -0.12286144 -385.10254 0 955500 -385.10254 -385.10254 -0.021285679 -0.034292388 -0.023268443 -0.0062962053 -385.10254 0 955600 -385.10254 -385.10254 -0.0015809266 -0.01311623 -0.023083482 0.031456932 -385.10254 0 955700 -385.10254 -385.10254 -0.00064163602 -0.0013224519 -0.0014493761 0.00084691997 -385.10254 0 955770 -385.10254 -385.10254 -0.0011267356 -0.0014409023 -0.0010799901 -0.00085931432 -385.10254 0 Loop time of 0.896631 on 1 procs for 886 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 = -385.102149474 -385.102540299 -385.102540299 Force two-norm initial, final = 0.33939 1.54539e-06 Force max component initial, final = 0.205148 1.11002e-06 Final line search alpha, max atom move = 1 1.11002e-06 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77161 | 0.77161 | 0.77161 | 0.0 | 86.06 Neigh | 0.02184 | 0.02184 | 0.02184 | 0.0 | 2.44 Comm | 0.025652 | 0.025652 | 0.025652 | 0.0 | 2.86 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.09 Other | | 0.07656 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22502 ave 22502 max 22502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22502 Ave neighs/atom = 193.983 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 : 955770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955770 -385.10762 -385.10762 -25.948969 270.74823 -272.56034 -76.034794 -385.10762 0 955800 -385.10774 -385.10774 -1.2047518 -2.1133921 -2.0734426 0.57257939 -385.10774 0 955900 -385.10775 -385.10775 -0.26252937 1.4472527 -0.52178236 -1.7130584 -385.10775 0 956000 -385.10775 -385.10775 0.25872703 0.24385862 0.22664828 0.3056742 -385.10775 0 956100 -385.10775 -385.10775 0.32325168 0.7000424 -0.059584186 0.32929682 -385.10775 0 956200 -385.10775 -385.10775 0.0029024862 0.0068438417 0.020401584 -0.018537967 -385.10775 0 956300 -385.10775 -385.10775 0.0016563035 0.00041224392 0.0016123485 0.002944318 -385.10775 0 956400 -385.10775 -385.10775 -5.8864875e-06 -1.5014135e-05 -5.5337477e-06 2.8884202e-06 -385.10775 0 956500 -385.10775 -385.10775 6.7579764e-07 -4.6658381e-06 -9.7174583e-06 1.6410689e-05 -385.10775 0 956578 -385.10775 -385.10775 7.9512831e-09 7.1722202e-09 8.2748159e-09 8.4068132e-09 -385.10775 0 Loop time of 0.818406 on 1 procs for 808 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 = -385.107618999 -385.107747068 -385.107747068 Force two-norm initial, final = 0.302666 1.17727e-11 Force max component initial, final = 0.210047 6.47879e-12 Final line search alpha, max atom move = 1 6.47879e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71422 | 0.71422 | 0.71422 | 0.0 | 87.27 Neigh | 0.0085988 | 0.0085988 | 0.0085988 | 0.0 | 1.05 Comm | 0.023196 | 0.023196 | 0.023196 | 0.0 | 2.83 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.09 Other | | 0.0715 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22514 ave 22514 max 22514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22514 Ave neighs/atom = 194.086 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 : 956578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956578 -385.09851 -385.09851 49.060652 268.72633 -261.35177 139.80739 -385.09851 0 956600 -385.0987 -385.0987 -6.1271932 -4.3931452 -8.5774083 -5.4110261 -385.0987 0 956700 -385.09871 -385.09871 0.29626376 -1.3110915 0.39122868 1.8086541 -385.09871 0 956800 -385.09872 -385.09872 0.32378233 -0.085591551 0.57884084 0.47809771 -385.09872 0 956900 -385.09872 -385.09872 0.12827593 0.12133846 0.16721398 0.096275344 -385.09872 0 957000 -385.09872 -385.09872 -0.091619571 -0.1097882 -0.10381387 -0.061256646 -385.09872 0 957100 -385.09872 -385.09872 -0.068914246 -0.051129685 -0.10700924 -0.048603815 -385.09872 0 957196 -385.09872 -385.09872 0.015075376 0.0069206817 0.023968355 0.014337092 -385.09872 0 Loop time of 0.635432 on 1 procs for 618 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 = -385.098511341 -385.098715361 -385.098715361 Force two-norm initial, final = 0.310548 2.30161e-05 Force max component initial, final = 0.207086 1.84781e-05 Final line search alpha, max atom move = 1 1.84781e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55298 | 0.55298 | 0.55298 | 0.0 | 87.02 Neigh | 0.008805 | 0.008805 | 0.008805 | 0.0 | 1.39 Comm | 0.017916 | 0.017916 | 0.017916 | 0.0 | 2.82 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.09 Other | | 0.05504 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22502 ave 22502 max 22502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22502 Ave neighs/atom = 193.983 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957196 -385.07252 -385.07252 132.80829 244.26161 -233.90986 388.07312 -385.07252 0 957200 -385.0727 -385.0727 -169.67923 -288.43458 -305.37985 84.776733 -385.0727 0 957300 -385.07344 -385.07344 -3.8720826 -8.0823212 -3.0827286 -0.45119787 -385.07344 0 957400 -385.07344 -385.07344 -0.97668453 0.75532596 -1.7508616 -1.934518 -385.07344 0 957500 -385.07344 -385.07344 -0.37889722 -0.20930551 -0.41823907 -0.50914708 -385.07344 0 957600 -385.07344 -385.07344 0.18328056 0.036586971 0.97824652 -0.4649918 -385.07344 0 957700 -385.07344 -385.07344 0.025817718 0.052900694 0.024647212 -9.4752323e-05 -385.07344 0 957800 -385.07344 -385.07344 0.019030403 0.00010235011 0.05168587 0.00530299 -385.07344 0 957900 -385.07344 -385.07344 -2.2927435e-05 0.0010571378 -0.00032502005 -0.00080090008 -385.07344 0 958000 -385.07344 -385.07344 -3.1602408e-07 -3.204711e-07 -3.0716245e-07 -3.2043869e-07 -385.07344 0 958063 -385.07344 -385.07344 -5.6353557e-09 -4.5330293e-09 -6.5924128e-09 -5.7806251e-09 -385.07344 0 Loop time of 0.926875 on 1 procs for 867 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 = -385.072517923 -385.073444583 -385.073444583 Force two-norm initial, final = 0.408061 8.96354e-12 Force max component initial, final = 0.299069 5.08285e-12 Final line search alpha, max atom move = 1 5.08285e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79301 | 0.79301 | 0.79301 | 0.0 | 85.56 Neigh | 0.025063 | 0.025063 | 0.025063 | 0.0 | 2.70 Comm | 0.027063 | 0.027063 | 0.027063 | 0.0 | 2.92 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.10 Other | | 0.08058 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 958063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958063 -385.03056 -385.03056 211.50236 198.52711 -193.3914 629.37139 -385.03056 0 958100 -385.0327 -385.0327 -178.15441 -89.038688 -268.7522 -176.67236 -385.0327 0 958200 -385.03287 -385.03287 0.23012794 -0.82045249 0.12287724 1.3879591 -385.03287 0 958300 -385.03287 -385.03287 -0.90005272 -1.1887764 -0.45245815 -1.0589237 -385.03287 0 958400 -385.03287 -385.03287 -0.49967885 -0.31171276 -0.83399157 -0.35333221 -385.03287 0 958500 -385.03287 -385.03287 -0.82897216 -0.28918571 -0.86175845 -1.3359723 -385.03287 0 958600 -385.03287 -385.03287 -0.19999011 -0.27670994 -0.20070665 -0.12255374 -385.03287 0 958611 -385.03287 -385.03287 0.010078827 0.0079867015 0.021280307 0.00096947119 -385.03287 0 Loop time of 0.576784 on 1 procs for 548 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 = -385.030564519 -385.032870468 -385.032870468 Force two-norm initial, final = 0.552171 2.86936e-05 Force max component initial, final = 0.485095 1.64104e-05 Final line search alpha, max atom move = 1 1.64104e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48206 | 0.48206 | 0.48206 | 0.0 | 83.58 Neigh | 0.027267 | 0.027267 | 0.027267 | 0.0 | 4.73 Comm | 0.01786 | 0.01786 | 0.01786 | 0.0 | 3.10 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.10 Other | | 0.0489 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 958611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958611 -384.9765 -384.9765 272.83423 140.53248 -142.92783 820.89805 -384.9765 0 958700 -384.98025 -384.98025 -32.083864 -86.720957 -21.774014 12.243378 -384.98025 0 958800 -384.98028 -384.98028 2.8272183 1.5482801 1.7469145 5.1864604 -384.98028 0 958900 -384.98029 -384.98029 0.2999488 0.91932578 -0.086256422 0.066777047 -384.98029 0 959000 -384.98029 -384.98029 -0.01554507 -0.022809071 0.013084801 -0.036910939 -384.98029 0 959100 -384.98029 -384.98029 0.0020374777 0.00066418038 -0.00027171895 0.0057199715 -384.98029 0 959200 -384.98029 -384.98029 0.0006196264 0.00086564273 0.00037050101 0.00062273546 -384.98029 0 959300 -384.98029 -384.98029 5.2814464e-05 -7.2459866e-06 0.00010096716 6.4722216e-05 -384.98029 0 959400 -384.98029 -384.98029 -1.5591949e-08 8.8361176e-08 -1.4292483e-07 7.7878068e-09 -384.98029 0 959494 -384.98029 -384.98029 2.4040989e-09 2.3680092e-09 1.6566357e-09 3.1876519e-09 -384.98029 0 Loop time of 0.9265 on 1 procs for 883 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 = -384.976496241 -384.980285573 -384.980285573 Force two-norm initial, final = 0.682709 3.73055e-12 Force max component initial, final = 0.632864 2.45679e-12 Final line search alpha, max atom move = 1 2.45679e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78099 | 0.78099 | 0.78099 | 0.0 | 84.29 Neigh | 0.035675 | 0.035675 | 0.035675 | 0.0 | 3.85 Comm | 0.028052 | 0.028052 | 0.028052 | 0.0 | 3.03 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.09 Other | | 0.08076 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 Neighbor list builds = 69 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 : 959494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959494 -384.91493 -384.91493 299.1961 69.842958 -94.652665 922.39802 -384.91493 0 959500 -384.91832 -384.91832 -8.5189728 2.4803418 70.738872 -98.776132 -384.91832 0 959600 -384.91976 -384.91976 3.3046976 8.6629713 -8.0849441 9.3360655 -384.91976 0 959700 -384.91976 -384.91976 1.7011519 2.6641243 -0.98864917 3.4279804 -384.91976 0 959800 -384.91976 -384.91976 0.13736451 0.32676941 0.68633777 -0.60101364 -384.91976 0 959900 -384.91976 -384.91976 -0.010363485 -0.075463681 0.049714315 -0.0053410884 -384.91976 0 960000 -384.91976 -384.91976 0.00077832754 0.19513658 -0.031078854 -0.16172274 -384.91976 0 960100 -384.91976 -384.91976 0.021851429 0.043495186 0.043234801 -0.021175698 -384.91976 0 960200 -384.91976 -384.91976 -0.01037074 -0.011271738 -0.0087737881 -0.011066694 -384.91976 0 960300 -384.91976 -384.91976 -3.9578719e-05 -3.0284312e-05 -3.9901926e-05 -4.854992e-05 -384.91976 0 960400 -384.91976 -384.91976 -2.6273487e-07 1.9880661e-07 1.1808812e-06 -2.1678925e-06 -384.91976 0 960471 -384.91976 -384.91976 8.1022647e-08 9.8452643e-08 7.2728635e-08 7.1886664e-08 -384.91976 0 Loop time of 1.01742 on 1 procs for 977 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 = -384.914933862 -384.919762993 -384.919762993 Force two-norm initial, final = 0.755251 1.1182e-10 Force max component initial, final = 0.711326 7.59619e-11 Final line search alpha, max atom move = 1 7.59619e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86631 | 0.86631 | 0.86631 | 0.0 | 85.15 Neigh | 0.029162 | 0.029162 | 0.029162 | 0.0 | 2.87 Comm | 0.030437 | 0.030437 | 0.030437 | 0.0 | 2.99 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.02 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.10 Other | | 0.09029 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960471 -384.84971 -384.84971 301.77687 2.8362929 -48.1619 950.6562 -384.84971 0 960500 -384.85451 -384.85451 99.335841 143.56195 10.846243 143.59933 -384.85451 0 960600 -384.85489 -384.85489 3.3061207 -3.391873 13.004421 0.30581422 -384.85489 0 960700 -384.85489 -384.85489 1.693345 4.1034587 -0.35294305 1.3295193 -384.85489 0 960800 -384.85489 -384.85489 -0.53840647 -0.11686122 0.35268478 -1.851043 -384.85489 0 960900 -384.85489 -384.85489 0.18448664 0.058295877 0.11052094 0.38464309 -384.85489 0 961000 -384.85489 -384.85489 0.25056896 0.42747685 0.44088034 -0.11665032 -384.85489 0 961100 -384.85489 -384.85489 0.12491846 0.28309121 0.13409465 -0.04243048 -384.85489 0 961200 -384.85489 -384.85489 0.023962567 0.033515206 0.015726621 0.022645875 -384.85489 0 961300 -384.85489 -384.85489 0.0098274078 0.027513067 -0.014999085 0.016968242 -384.85489 0 961400 -384.85489 -384.85489 0.0060978272 0.0018730994 0.0020797981 0.014340584 -384.85489 0 961500 -384.85489 -384.85489 0.00035630224 5.5569518e-05 0.00030722955 0.00070610766 -384.85489 0 961600 -384.85489 -384.85489 2.5938949e-06 -2.7059554e-06 5.4830649e-06 5.0045753e-06 -384.85489 0 961652 -384.85489 -384.85489 7.3553005e-08 3.9151658e-07 3.1159712e-07 -4.8245468e-07 -384.85489 0 Loop time of 1.15763 on 1 procs for 1181 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 = -384.849706326 -384.854893081 -384.854893081 Force two-norm initial, final = 0.776858 5.46849e-10 Force max component initial, final = 0.733356 3.72081e-10 Final line search alpha, max atom move = 1 3.72081e-10 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98393 | 0.98393 | 0.98393 | 0.0 | 84.99 Neigh | 0.038066 | 0.038066 | 0.038066 | 0.0 | 3.29 Comm | 0.03463 | 0.03463 | 0.03463 | 0.0 | 2.99 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.02 Modify | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 0.09 Other | | 0.0997 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961652 -384.78376 -384.78376 298.02059 -42.667424 -7.6607423 944.38994 -384.78376 0 961700 -384.78884 -384.78884 6.1951284 -2.9253169 6.4097618 15.10094 -384.78884 0 961800 -384.78893 -384.78893 -1.0271485 -1.1345043 -1.468119 -0.47882221 -384.78893 0 961900 -384.78894 -384.78894 -0.80877909 -0.58862102 -0.73156022 -1.106156 -384.78894 0 962000 -384.78894 -384.78894 -0.25359822 -0.55775457 -0.26902219 0.065982088 -384.78894 0 962100 -384.78894 -384.78894 0.10413111 0.027860775 0.12032914 0.1642034 -384.78894 0 962200 -384.78894 -384.78894 0.0084763723 -0.0054140657 0.0033618867 0.027481296 -384.78894 0 962300 -384.78894 -384.78894 0.014204911 0.014591779 0.010172403 0.017850551 -384.78894 0 962400 -384.78894 -384.78894 -0.027829196 -0.057543305 -0.018507558 -0.0074367249 -384.78894 0 962500 -384.78894 -384.78894 -5.9217057e-08 7.2345377e-06 2.1082029e-06 -9.5203919e-06 -384.78894 0 962600 -384.78894 -384.78894 1.6134125e-08 -1.7064682e-08 -1.0527679e-08 7.5994736e-08 -384.78894 0 962700 -384.78894 -384.78894 -4.1733447e-08 -5.0403282e-08 -3.5487848e-08 -3.9309212e-08 -384.78894 0 962786 -384.78894 -384.78894 -4.9091161e-11 4.7765368e-09 -4.1937363e-09 -7.3007395e-10 -384.78894 0 Loop time of 1.12914 on 1 procs for 1134 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 = -384.783762287 -384.788936685 -384.788936685 Force two-norm initial, final = 0.773295 5.31494e-12 Force max component initial, final = 0.72876 3.68801e-12 Final line search alpha, max atom move = 1 3.68801e-12 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96508 | 0.96508 | 0.96508 | 0.0 | 85.47 Neigh | 0.030788 | 0.030788 | 0.030788 | 0.0 | 2.73 Comm | 0.033397 | 0.033397 | 0.033397 | 0.0 | 2.96 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.09 Other | | 0.0986 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 69 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 : 962786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962786 -384.72023 -384.72023 303.74398 -54.869753 26.632632 939.46905 -384.72023 0 962800 -384.72468 -384.72468 -109.86081 -251.12184 10.263052 -88.723631 -384.72468 0 962900 -384.72521 -384.72521 16.836878 -6.178969 15.453748 41.235854 -384.72521 0 963000 -384.72523 -384.72523 -1.3629378 -1.3401398 -1.5792192 -1.1694543 -384.72523 0 963100 -384.72523 -384.72523 -0.91967785 -1.5235607 -0.69549649 -0.53997634 -384.72523 0 963200 -384.72524 -384.72524 0.17658508 0.14482348 0.31099285 0.073938921 -384.72524 0 963300 -384.72524 -384.72524 0.070474503 0.12535323 0.025943143 0.060127135 -384.72524 0 963400 -384.72524 -384.72524 0.038738083 0.016665568 0.05358824 0.045960441 -384.72524 0 963500 -384.72524 -384.72524 0.064579831 -0.03115152 0.19498754 0.029903471 -384.72524 0 963600 -384.72524 -384.72524 4.4656998e-06 0.00052571755 -8.2546741e-05 -0.00042977371 -384.72524 0 963649 -384.72524 -384.72524 -8.6316582e-06 -5.5514711e-07 -6.1399774e-06 -1.919985e-05 -384.72524 0 Loop time of 0.871898 on 1 procs for 863 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.720233539 -384.725235028 -384.725235028 Force two-norm initial, final = 0.768769 1.78687e-08 Force max component initial, final = 0.725201 1.48184e-08 Final line search alpha, max atom move = 1 1.48184e-08 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72713 | 0.72713 | 0.72713 | 0.0 | 83.40 Neigh | 0.042497 | 0.042497 | 0.042497 | 0.0 | 4.87 Comm | 0.026674 | 0.026674 | 0.026674 | 0.0 | 3.06 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.10 Other | | 0.07458 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963649 -384.66231 -384.66231 301.90915 -53.045636 46.138252 912.63483 -384.66231 0 963700 -384.66667 -384.66667 20.984133 58.808348 -6.5331211 10.677174 -384.66667 0 963800 -384.66676 -384.66676 -3.59878 -3.3346603 0.040428122 -7.5021079 -384.66676 0 963900 -384.66676 -384.66676 -2.2328778 -2.6016158 -0.94199741 -3.15502 -384.66676 0 964000 -384.66676 -384.66676 0.60181365 0.70993819 0.49437272 0.60113005 -384.66676 0 964100 -384.66676 -384.66676 -0.35810152 -0.74222609 -0.75835753 0.42627906 -384.66676 0 964200 -384.66676 -384.66676 0.12601978 0.062424977 0.21160093 0.10403345 -384.66676 0 964300 -384.66676 -384.66676 0.034013454 0.049236042 0.026105874 0.026698446 -384.66676 0 964400 -384.66676 -384.66676 0.0055901963 0.023570806 -0.016921975 0.010121757 -384.66676 0 964500 -384.66676 -384.66676 0.0001080893 4.0658878e-06 3.5538815e-05 0.0002846632 -384.66676 0 964533 -384.66676 -384.66676 -0.00012598979 -0.00041644555 1.3030178e-05 2.5446003e-05 -384.66676 0 Loop time of 0.948675 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.662308683 -384.666759791 -384.666759791 Force two-norm initial, final = 0.744817 3.24179e-07 Force max component initial, final = 0.704736 3.21754e-07 Final line search alpha, max atom move = 1 3.21754e-07 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79839 | 0.79839 | 0.79839 | 0.0 | 84.16 Neigh | 0.036478 | 0.036478 | 0.036478 | 0.0 | 3.85 Comm | 0.028676 | 0.028676 | 0.028676 | 0.0 | 3.02 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.10 Other | | 0.08404 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964533 -384.66411 -384.66411 20.26034 6.9238157 -2.869998 56.727202 -384.66411 0 964600 -384.66412 -384.66412 -0.23986492 -0.18069495 -0.21967032 -0.3192295 -384.66412 0 964700 -384.66412 -384.66412 -0.28515531 -0.38952581 -0.30389544 -0.16204467 -384.66412 0 964800 -384.66412 -384.66412 0.020541989 0.0089091415 0.057255594 -0.0045387693 -384.66412 0 964900 -384.66412 -384.66412 7.7409255e-06 0.00053302731 -0.00024288072 -0.00026692382 -384.66412 0 965000 -384.66412 -384.66412 2.1436564e-06 2.8962999e-06 1.7473727e-06 1.7872966e-06 -384.66412 0 965038 -384.66412 -384.66412 4.4408145e-09 5.0502264e-08 5.7776862e-08 -9.4956682e-08 -384.66412 0 Loop time of 0.50797 on 1 procs for 505 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 = -384.664112454 -384.664124555 -384.664124555 Force two-norm initial, final = 0.0456909 1.83071e-10 Force max component initial, final = 0.0438203 7.3351e-11 Final line search alpha, max atom move = 1 7.3351e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44499 | 0.44499 | 0.44499 | 0.0 | 87.60 Neigh | 0.0017192 | 0.0017192 | 0.0017192 | 0.0 | 0.34 Comm | 0.014466 | 0.014466 | 0.014466 | 0.0 | 2.85 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.10 Other | | 0.04619 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 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 : 965038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965038 -384.60897 -384.60897 278.3446 -59.27192 46.430412 847.87531 -384.60897 0 965100 -384.61258 -384.61258 37.376823 -3.3169914 56.839342 58.608118 -384.61258 0 965200 -384.61264 -384.61264 -2.1156231 -1.2327946 -3.06392 -2.0501548 -384.61264 0 965300 -384.61264 -384.61264 -0.051462143 0.0045830634 -0.067078612 -0.091890881 -384.61264 0 965400 -384.61264 -384.61264 0.0097347687 0.0054847845 0.01365604 0.010063482 -384.61264 0 965500 -384.61264 -384.61264 -0.00049412348 0.0044101371 0.005380001 -0.011272509 -384.61264 0 965600 -384.61264 -384.61264 -0.0045768362 -0.016487459 -0.0048916553 0.007648606 -384.61264 0 965700 -384.61264 -384.61264 -0.0015826994 -0.0021083881 -0.0016211351 -0.001018575 -384.61264 0 965721 -384.61264 -384.61264 0.00014997577 0.0032758671 0.00059123458 -0.0034171744 -384.61264 0 Loop time of 0.732618 on 1 procs for 683 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 = -384.608968945 -384.612639317 -384.612639317 Force two-norm initial, final = 0.690764 3.88021e-06 Force max component initial, final = 0.654975 2.63945e-06 Final line search alpha, max atom move = 1 2.63945e-06 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61299 | 0.61299 | 0.61299 | 0.0 | 83.67 Neigh | 0.032924 | 0.032924 | 0.032924 | 0.0 | 4.49 Comm | 0.022245 | 0.022245 | 0.022245 | 0.0 | 3.04 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.09 Other | | 0.06363 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965721 -384.56562 -384.56562 216.11726 -88.002757 19.859676 716.49486 -384.56562 0 965800 -384.56821 -384.56821 -41.150988 -42.93667 -23.574064 -56.942231 -384.56821 0 965900 -384.56823 -384.56823 -4.9837093 -6.7199984 -7.1902496 -1.0408799 -384.56823 0 966000 -384.56823 -384.56823 -1.0241137 -1.4629537 -1.5227397 -0.086647716 -384.56823 0 966100 -384.56823 -384.56823 0.32075557 2.3653446 1.7980969 -3.2011748 -384.56823 0 966200 -384.56823 -384.56823 0.043136875 0.024739373 0.074271413 0.03039984 -384.56823 0 966300 -384.56823 -384.56823 -0.002993733 -0.00012802707 -0.0094989378 0.00064576593 -384.56823 0 966400 -384.56823 -384.56823 -0.00045357941 0.0018958227 -0.001121253 -0.0021353079 -384.56823 0 966500 -384.56823 -384.56823 -4.4620888e-05 -5.1350583e-05 -5.9463968e-05 -2.3048114e-05 -384.56823 0 966573 -384.56823 -384.56823 -2.4216522e-08 -8.1357004e-09 -2.8787537e-08 -3.5726329e-08 -384.56823 0 Loop time of 0.904452 on 1 procs for 852 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 = -384.565624432 -384.568233396 -384.568233396 Force two-norm initial, final = 0.585672 5.24906e-11 Force max component initial, final = 0.553672 2.76043e-11 Final line search alpha, max atom move = 1 2.76043e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74497 | 0.74497 | 0.74497 | 0.0 | 82.37 Neigh | 0.053838 | 0.053838 | 0.053838 | 0.0 | 5.95 Comm | 0.027863 | 0.027863 | 0.027863 | 0.0 | 3.08 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.09 Other | | 0.07681 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966573 -384.52859 -384.52859 162.90639 -90.413642 -0.18557026 579.31838 -384.52859 0 966600 -384.53018 -384.53018 22.096144 32.575241 31.076386 2.6368041 -384.53018 0 966700 -384.53028 -384.53028 12.812975 19.145051 18.708354 0.58551981 -384.53028 0 966800 -384.53029 -384.53029 4.4420634 6.5499185 6.4181343 0.35813747 -384.53029 0 966900 -384.53029 -384.53029 1.6137408 2.6024503 2.5279509 -0.28917885 -384.53029 0 967000 -384.53029 -384.53029 0.38663401 0.92118955 0.2450798 -0.0063673285 -384.53029 0 967100 -384.53029 -384.53029 0.30732786 0.14128018 0.5598799 0.22082351 -384.53029 0 967200 -384.53029 -384.53029 0.09881619 0.21252478 -0.024797508 0.1087213 -384.53029 0 967300 -384.53029 -384.53029 0.047615392 0.037854061 0.027264241 0.077727874 -384.53029 0 967400 -384.53029 -384.53029 -0.011150351 -0.007021236 -0.01853197 -0.0078978463 -384.53029 0 967500 -384.53029 -384.53029 -0.0005123709 0.0010990557 0.0041869312 -0.0068230996 -384.53029 0 967600 -384.53029 -384.53029 -0.00056405821 -0.001027178 -0.0005063089 -0.00015868771 -384.53029 0 967700 -384.53029 -384.53029 -5.3420506e-07 -1.0149905e-06 -4.131816e-08 -5.4630657e-07 -384.53029 0 967781 -384.53029 -384.53029 -2.0238893e-10 5.143154e-09 -1.9541344e-08 1.3791024e-08 -384.53029 0 Loop time of 1.37033 on 1 procs for 1208 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 = -384.528589602 -384.530292964 -384.530292964 Force two-norm initial, final = 0.475653 2.10358e-11 Force max component initial, final = 0.447784 1.51072e-11 Final line search alpha, max atom move = 1 1.51072e-11 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.092 | 1.092 | 1.092 | 0.0 | 79.69 Neigh | 0.11768 | 0.11768 | 0.11768 | 0.0 | 8.59 Comm | 0.04395 | 0.04395 | 0.04395 | 0.0 | 3.21 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.02 Modify | 0.0011864 | 0.0011864 | 0.0011864 | 0.0 | 0.09 Other | | 0.1153 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 240 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967781 -384.49778 -384.49778 121.03648 -68.602101 -13.422149 445.1337 -384.49778 0 967800 -384.49875 -384.49875 -127.76475 -106.90953 -92.390813 -183.9939 -384.49875 0 967900 -384.49883 -384.49883 2.8734775 4.1553055 4.9401938 -0.47506674 -384.49883 0 968000 -384.49883 -384.49883 2.689724 3.3264911 3.7978457 0.9448353 -384.49883 0 968100 -384.49883 -384.49883 -1.6421365 -1.5855167 -1.4599111 -1.8809816 -384.49883 0 968200 -384.49883 -384.49883 -0.2285179 -0.23389442 -0.88842707 0.43676779 -384.49883 0 968300 -384.49883 -384.49883 0.019336672 0.036220174 0.049534205 -0.027744364 -384.49883 0 968400 -384.49883 -384.49883 -0.061289842 -0.047402112 -0.039727052 -0.096740363 -384.49883 0 968500 -384.49883 -384.49883 0.008038699 0.012997965 0.022839502 -0.01172137 -384.49883 0 968600 -384.49883 -384.49883 -0.0050144169 -0.0082130942 -0.0029347518 -0.0038954047 -384.49883 0 968700 -384.49883 -384.49883 -4.6233138e-07 -9.5271604e-07 -2.845772e-07 -1.4970088e-07 -384.49883 0 968800 -384.49883 -384.49883 -5.3294722e-08 -5.76475e-08 -4.953828e-08 -5.2698387e-08 -384.49883 0 968849 -384.49883 -384.49883 -2.6358152e-09 -1.2915529e-08 -1.0618777e-09 6.0699611e-09 -384.49883 0 Loop time of 1.11674 on 1 procs for 1068 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 = -384.49778255 -384.498831192 -384.498831192 Force two-norm initial, final = 0.36619 2.12434e-11 Force max component initial, final = 0.344136 9.9875e-12 Final line search alpha, max atom move = 1 9.9875e-12 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95454 | 0.95454 | 0.95454 | 0.0 | 85.48 Neigh | 0.029205 | 0.029205 | 0.029205 | 0.0 | 2.62 Comm | 0.032717 | 0.032717 | 0.032717 | 0.0 | 2.93 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.09 Other | | 0.099 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968849 -384.47405 -384.47405 87.062536 -40.345407 -15.557102 317.09012 -384.47405 0 968900 -384.47457 -384.47457 -12.79051 -6.1082667 -7.0630177 -25.200245 -384.47457 0 969000 -384.47459 -384.47459 -3.5759108 0.04779515 0.15862547 -10.934153 -384.47459 0 969100 -384.47459 -384.47459 -0.14313348 0.67092306 -0.48981391 -0.6105096 -384.47459 0 969200 -384.47459 -384.47459 -0.075032713 -0.066563187 -0.082082466 -0.076452486 -384.47459 0 969300 -384.47459 -384.47459 -0.0006458154 0.00096089657 0.0015045565 -0.0044028993 -384.47459 0 969400 -384.47459 -384.47459 -0.0002076207 -0.00029835152 -6.1135649e-05 -0.00026337494 -384.47459 0 969500 -384.47459 -384.47459 -5.9974058e-07 -1.4351794e-07 -4.1769222e-07 -1.2380116e-06 -384.47459 0 969574 -384.47459 -384.47459 -7.6129746e-09 -2.5467705e-08 2.1663783e-09 4.6240242e-10 -384.47459 0 Loop time of 0.810827 on 1 procs for 725 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 = -384.47404594 -384.474589135 -384.474589135 Force two-norm initial, final = 0.260633 2.18057e-11 Force max component initial, final = 0.245186 1.96955e-11 Final line search alpha, max atom move = 1 1.96955e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65382 | 0.65382 | 0.65382 | 0.0 | 80.64 Neigh | 0.063676 | 0.063676 | 0.063676 | 0.0 | 7.85 Comm | 0.025541 | 0.025541 | 0.025541 | 0.0 | 3.15 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.09 Other | | 0.06694 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 126 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969574 -384.45853 -384.45853 53.37021 -20.164096 -13.393923 193.66865 -384.45853 0 969600 -384.45872 -384.45872 -1.8982525 -8.1096408 -8.7721261 11.187009 -384.45872 0 969700 -384.45873 -384.45873 0.11055165 -3.7909529 2.8190737 1.3035342 -384.45873 0 969800 -384.45873 -384.45873 0.52383907 0.29214343 0.82382442 0.45554935 -384.45873 0 969900 -384.45873 -384.45873 0.05040804 0.064450324 0.094078144 -0.0073043501 -384.45873 0 970000 -384.45873 -384.45873 -0.062006833 -0.10487629 -0.14052707 0.05938286 -384.45873 0 970100 -384.45873 -384.45873 0.0078371013 0.041465948 0.0090807293 -0.027035374 -384.45873 0 970200 -384.45873 -384.45873 0.017124217 0.0087805709 0.090776306 -0.048184225 -384.45873 0 970300 -384.45873 -384.45873 -0.031345026 -0.079769788 0.0013691839 -0.015634475 -384.45873 0 970400 -384.45873 -384.45873 0.00033669364 0.00027622718 0.0003792729 0.00035458084 -384.45873 0 970500 -384.45873 -384.45873 1.5794416e-06 1.1135279e-06 2.3570269e-06 1.26777e-06 -384.45873 0 970600 -384.45873 -384.45873 1.631285e-08 -2.6615312e-08 -1.2690815e-08 8.8244677e-08 -384.45873 0 970627 -384.45873 -384.45873 -1.1243909e-08 -1.2560975e-08 -7.8266871e-09 -1.3344065e-08 -384.45873 0 Loop time of 1.10008 on 1 procs for 1053 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.458525562 -384.458734777 -384.458734777 Force two-norm initial, final = 0.159125 1.86753e-11 Force max component initial, final = 0.149768 1.03189e-11 Final line search alpha, max atom move = 1 1.03189e-11 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94943 | 0.94943 | 0.94943 | 0.0 | 86.31 Neigh | 0.019613 | 0.019613 | 0.019613 | 0.0 | 1.78 Comm | 0.03201 | 0.03201 | 0.03201 | 0.0 | 2.91 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.09 Other | | 0.09777 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 970627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970627 -384.45228 -384.45228 19.995685 -1.502197 -15.861036 77.350287 -384.45228 0 970700 -384.45231 -384.45231 -0.30534762 0.15930766 0.3129625 -1.388313 -384.45231 0 970800 -384.45232 -384.45232 -0.25080451 -0.60679223 0.041777538 -0.18739882 -384.45232 0 970900 -384.45232 -384.45232 -0.30391174 -0.45401869 -0.11414436 -0.34357216 -384.45232 0 971000 -384.45232 -384.45232 0.059772828 -0.061502832 0.089161529 0.15165979 -384.45232 0 971100 -384.45232 -384.45232 -0.022481792 -0.13247779 -0.0052536168 0.070286031 -384.45232 0 971200 -384.45232 -384.45232 0.0094612768 0.011931356 0.0075735071 0.0088789677 -384.45232 0 971265 -384.45232 -384.45232 0.0019458897 0.0011645992 0.0034769576 0.0011961122 -384.45232 0 Loop time of 0.646516 on 1 procs for 638 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 = -384.452277296 -384.452315467 -384.452315467 Force two-norm initial, final = 0.064738 2.98754e-06 Force max component initial, final = 0.0598204 2.68908e-06 Final line search alpha, max atom move = 1 2.68908e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56228 | 0.56228 | 0.56228 | 0.0 | 86.97 Neigh | 0.0078235 | 0.0078235 | 0.0078235 | 0.0 | 1.21 Comm | 0.018424 | 0.018424 | 0.018424 | 0.0 | 2.85 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.09 Other | | 0.05729 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 971265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971265 -384.45573 -384.45573 -12.450919 25.239693 -16.610001 -45.98245 -384.45573 0 971300 -384.45575 -384.45575 -0.69729126 -1.0346021 -1.9271941 0.86992241 -384.45575 0 971400 -384.45575 -384.45575 -0.30386875 -0.26828133 -0.39193198 -0.25139292 -384.45575 0 971500 -384.45575 -384.45575 0.093545587 0.1316974 0.063928172 0.08501119 -384.45575 0 971600 -384.45575 -384.45575 0.0079610564 0.023428377 -0.01870191 0.019156703 -384.45575 0 971700 -384.45575 -384.45575 0.0021285664 0.0014544838 0.0028443707 0.0020868448 -384.45575 0 971800 -384.45575 -384.45575 1.7845099e-06 -1.5081269e-05 1.4970214e-05 5.4645843e-06 -384.45575 0 971900 -384.45575 -384.45575 4.5422722e-08 7.0573772e-08 -7.2956112e-09 7.2990004e-08 -384.45575 0 971995 -384.45575 -384.45575 2.3324181e-08 1.8562478e-08 2.0501478e-08 3.0908586e-08 -384.45575 0 Loop time of 0.737686 on 1 procs for 730 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 = -384.455734821 -384.455752098 -384.455752098 Force two-norm initial, final = 0.0449057 3.24833e-11 Force max component initial, final = 0.0355624 2.39045e-11 Final line search alpha, max atom move = 1 2.39045e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64601 | 0.64601 | 0.64601 | 0.0 | 87.57 Neigh | 0.0037587 | 0.0037587 | 0.0037587 | 0.0 | 0.51 Comm | 0.021009 | 0.021009 | 0.021009 | 0.0 | 2.85 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.09 Other | | 0.06608 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 971995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971995 -384.46859 -384.46859 -49.217482 39.972123 -17.129735 -170.49483 -384.46859 0 972000 -384.4687 -384.4687 52.8115 99.849104 136.63921 -78.053816 -384.4687 0 972100 -384.46875 -384.46875 3.4962931 5.03461 4.971679 0.48259016 -384.46875 0 972200 -384.46875 -384.46875 -0.1052476 0.015647824 0.039078032 -0.37046867 -384.46875 0 972300 -384.46875 -384.46875 0.11477355 0.45267179 -0.052574054 -0.055777099 -384.46875 0 972366 -384.46875 -384.46875 0.058454084 0.11197911 0.050807622 0.012575522 -384.46875 0 Loop time of 0.409218 on 1 procs for 371 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 = -384.468590966 -384.468752349 -384.468752349 Force two-norm initial, final = 0.142615 9.63103e-05 Force max component initial, final = 0.131857 8.65929e-05 Final line search alpha, max atom move = 1 8.65929e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32905 | 0.32905 | 0.32905 | 0.0 | 80.41 Neigh | 0.033688 | 0.033688 | 0.033688 | 0.0 | 8.23 Comm | 0.0132 | 0.0132 | 0.0132 | 0.0 | 3.23 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.09 Other | | 0.03284 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 66 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 : 972366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972366 -384.48998 -384.48998 -96.094663 38.424289 -18.098848 -308.60943 -384.48998 0 972400 -384.49044 -384.49044 -15.363274 -26.172119 -11.219063 -8.6986399 -384.49044 0 972500 -384.49047 -384.49047 4.0327861 2.2169216 1.0194614 8.8619754 -384.49047 0 972600 -384.49047 -384.49047 0.46692662 -0.039767009 -0.21572556 1.6562724 -384.49047 0 972700 -384.49047 -384.49047 0.31025612 0.34716207 0.36085069 0.22275561 -384.49047 0 972800 -384.49047 -384.49047 0.080217658 0.10823778 0.13410469 -0.0016894948 -384.49047 0 972841 -384.49047 -384.49047 -0.017291137 0.0059582593 -0.01630645 -0.041525219 -384.49047 0 Loop time of 0.53994 on 1 procs for 475 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.489983646 -384.49047417 -384.49047417 Force two-norm initial, final = 0.251817 4.44555e-05 Force max component initial, final = 0.238658 3.21143e-05 Final line search alpha, max atom move = 1 3.21143e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43868 | 0.43868 | 0.43868 | 0.0 | 81.25 Neigh | 0.038984 | 0.038984 | 0.038984 | 0.0 | 7.22 Comm | 0.016715 | 0.016715 | 0.016715 | 0.0 | 3.10 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.09 Other | | 0.04494 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972841 -384.51899 -384.51899 -135.25266 49.930328 -13.485332 -442.20297 -384.51899 0 972900 -384.51999 -384.51999 -24.533932 -24.00941 -11.698415 -37.893972 -384.51999 0 973000 -384.52001 -384.52001 -8.2272538 -0.96268125 -0.62704136 -23.092039 -384.52001 0 973100 -384.52002 -384.52002 -2.2156796 0.37684692 0.48559014 -7.5094758 -384.52002 0 973200 -384.52002 -384.52002 -0.39276243 0.65820491 -1.1979073 -0.63858491 -384.52002 0 973300 -384.52002 -384.52002 0.13574482 -0.168869 0.36158535 0.21451811 -384.52002 0 973400 -384.52002 -384.52002 0.040824763 0.15895531 -0.06511339 0.028632372 -384.52002 0 973500 -384.52002 -384.52002 0.057211427 0.090130622 0.14513626 -0.063632603 -384.52002 0 973501 -384.52002 -384.52002 -0.021604647 -0.073407294 -0.0045811139 0.013174466 -384.52002 0 Loop time of 0.784115 on 1 procs for 660 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 = -384.518994603 -384.520016529 -384.520016529 Force two-norm initial, final = 0.359078 8.77087e-05 Force max component initial, final = 0.341932 5.67467e-05 Final line search alpha, max atom move = 1 5.67467e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5927 | 0.5927 | 0.5927 | 0.0 | 75.59 Neigh | 0.10387 | 0.10387 | 0.10387 | 0.0 | 13.25 Comm | 0.026287 | 0.026287 | 0.026287 | 0.0 | 3.35 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.08 Other | | 0.06046 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 208 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973501 -384.55524 -384.55524 -172.73979 69.909902 -13.746279 -574.38298 -384.55524 0 973600 -384.55691 -384.55691 8.62479 -16.382122 3.1950588 39.061433 -384.55691 0 973700 -384.55693 -384.55693 3.7489087 -0.10512084 0.61328925 10.738558 -384.55693 0 973800 -384.55693 -384.55693 1.0154644 -0.32594514 -0.25464602 3.6269844 -384.55693 0 973900 -384.55693 -384.55693 -0.059009594 -0.069720338 -0.046352014 -0.060956431 -384.55693 0 974000 -384.55693 -384.55693 0.0035272955 0.015166278 0.0013529145 -0.0059373057 -384.55693 0 974093 -384.55693 -384.55693 0.0012076001 0.0010591375 0.0012875289 0.0012761338 -384.55693 0 Loop time of 0.722062 on 1 procs for 592 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 = -384.555238158 -384.556933435 -384.556933435 Force two-norm initial, final = 0.466066 1.90001e-06 Force max component initial, final = 0.444055 9.95169e-07 Final line search alpha, max atom move = 1 9.95169e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55588 | 0.55588 | 0.55588 | 0.0 | 76.99 Neigh | 0.084552 | 0.084552 | 0.084552 | 0.0 | 11.71 Comm | 0.023561 | 0.023561 | 0.023561 | 0.0 | 3.26 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.08 Other | | 0.05736 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 168 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974093 -384.59889 -384.59889 -217.72334 71.545371 -26.999662 -697.71572 -384.59889 0 974100 -384.60063 -384.60063 -36.484093 -40.904869 -81.765701 13.21829 -384.60063 0 974200 -384.60137 -384.60137 -2.5834091 -2.4552047 4.1083401 -9.4033627 -384.60137 0 974300 -384.60138 -384.60138 1.3370753 1.2041396 1.5175577 1.2895286 -384.60138 0 974400 -384.60139 -384.60139 0.26348033 0.32994815 0.31147838 0.14901446 -384.60139 0 974500 -384.60139 -384.60139 0.11771518 -0.014054653 0.16197376 0.20522644 -384.60139 0 974600 -384.60139 -384.60139 0.052848305 0.13539669 0.090960148 -0.067811929 -384.60139 0 974700 -384.60139 -384.60139 0.01458518 0.016505208 -0.0081884997 0.035438832 -384.60139 0 974800 -384.60139 -384.60139 0.0019034597 0.021757659 -0.014203949 -0.0018433307 -384.60139 0 974900 -384.60139 -384.60139 -0.00074070499 -0.00069577071 -0.0014722472 -5.4097021e-05 -384.60139 0 974978 -384.60139 -384.60139 -1.4044788e-06 1.4965109e-06 -1.1473399e-05 5.7634515e-06 -384.60139 0 Loop time of 0.977559 on 1 procs for 885 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 = -384.598887863 -384.601385247 -384.601385247 Force two-norm initial, final = 0.565197 1.01117e-08 Force max component initial, final = 0.539277 8.86563e-09 Final line search alpha, max atom move = 1 8.86563e-09 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80729 | 0.80729 | 0.80729 | 0.0 | 82.58 Neigh | 0.057777 | 0.057777 | 0.057777 | 0.0 | 5.91 Comm | 0.029688 | 0.029688 | 0.029688 | 0.0 | 3.04 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.09 Other | | 0.08178 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 116 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974978 -384.65058 -384.65058 -267.33239 48.851873 -43.755968 -807.09309 -384.65058 0 975000 -384.65367 -384.65367 6.5052068 -23.235426 -14.619008 57.370055 -384.65367 0 975100 -384.65406 -384.65406 -3.9908763 0.26605428 2.6382749 -14.876958 -384.65406 0 975200 -384.65408 -384.65408 -2.3533527 -0.38511041 -0.1182931 -6.5566547 -384.65408 0 975300 -384.65408 -384.65408 -0.70043917 0.21306096 0.026965229 -2.3413437 -384.65408 0 975400 -384.65408 -384.65408 -0.40968931 -0.86603342 0.077547496 -0.44058201 -384.65408 0 975500 -384.65408 -384.65408 -0.033337747 0.011970477 -0.042808092 -0.069175628 -384.65408 0 975600 -384.65408 -384.65408 -0.0014715386 -0.002138782 -0.00061211822 -0.0016637156 -384.65408 0 975700 -384.65408 -384.65408 8.3323418e-07 -3.3015089e-05 3.6013783e-05 -4.9899175e-07 -384.65408 0 975800 -384.65408 -384.65408 1.7897079e-09 1.7731153e-09 -4.8819755e-09 8.4779839e-09 -384.65408 0 975847 -384.65408 -384.65408 -4.4014497e-09 -8.6158291e-09 -2.8802197e-09 -1.7083003e-09 -384.65408 0 Loop time of 0.975751 on 1 procs for 869 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 = -384.650583187 -384.654077838 -384.654077838 Force two-norm initial, final = 0.653273 1.01985e-11 Force max component initial, final = 0.623638 6.65409e-12 Final line search alpha, max atom move = 1 6.65409e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7952 | 0.7952 | 0.7952 | 0.0 | 81.50 Neigh | 0.068414 | 0.068414 | 0.068414 | 0.0 | 7.01 Comm | 0.030015 | 0.030015 | 0.030015 | 0.0 | 3.08 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.09 Other | | 0.08102 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 134 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975847 -384.71096 -384.71096 -309.47305 17.827371 -56.154214 -890.09232 -384.71096 0 975900 -384.71508 -384.71508 -20.448183 -35.675314 -20.300808 -5.3684261 -384.71508 0 976000 -384.71533 -384.71533 8.0385641 14.385805 25.760178 -16.03029 -384.71533 0 976100 -384.71534 -384.71534 -0.1110392 -0.024703006 0.15688279 -0.46529738 -384.71534 0 976200 -384.71534 -384.71534 1.6339277 0.56473717 1.8475892 2.4894566 -384.71534 0 976300 -384.71534 -384.71534 0.077089039 0.085366789 0.03506559 0.11083474 -384.71534 0 976400 -384.71534 -384.71534 0.012788666 0.035289339 0.016105426 -0.013028768 -384.71534 0 976499 -384.71534 -384.71534 -0.015074612 -0.018187333 -0.028192622 0.0011561176 -384.71534 0 Loop time of 0.741173 on 1 procs for 652 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 = -384.710962475 -384.71533816 -384.71533816 Force two-norm initial, final = 0.721121 3.69824e-05 Force max component initial, final = 0.68753 2.17689e-05 Final line search alpha, max atom move = 1 2.17689e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59544 | 0.59544 | 0.59544 | 0.0 | 80.34 Neigh | 0.0603 | 0.0603 | 0.0603 | 0.0 | 8.14 Comm | 0.023566 | 0.023566 | 0.023566 | 0.0 | 3.18 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.09 Other | | 0.06108 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 122 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976499 -384.77916 -384.77916 -318.96023 11.502518 -41.123763 -927.25943 -384.77916 0 976500 -384.77938 -384.77938 312.93481 436.57682 405.95946 96.268147 -384.77938 0 976600 -384.78408 -384.78408 -3.8394766 -52.269954 13.328472 27.423052 -384.78408 0 976700 -384.78411 -384.78411 -0.51012225 0.81420852 -0.15328199 -2.1912933 -384.78411 0 976800 -384.78411 -384.78411 -0.5683009 -0.96002155 0.37175357 -1.1166347 -384.78411 0 976900 -384.78411 -384.78411 -0.21294369 -0.37518288 -0.31356999 0.0499218 -384.78411 0 977000 -384.78411 -384.78411 -0.11539067 -0.16640196 -0.20830778 0.028537711 -384.78411 0 977100 -384.78411 -384.78411 -0.028026256 -0.0092010849 -0.059554944 -0.015322739 -384.78411 0 977115 -384.78411 -384.78411 0.057781646 0.054557 -0.0088664602 0.1276544 -384.78411 0 Loop time of 0.678703 on 1 procs for 616 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 = -384.779164027 -384.784111765 -384.784111765 Force two-norm initial, final = 0.752702 0.000111784 Force max component initial, final = 0.715964 9.85815e-05 Final line search alpha, max atom move = 1 9.85815e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55683 | 0.55683 | 0.55683 | 0.0 | 82.04 Neigh | 0.043776 | 0.043776 | 0.043776 | 0.0 | 6.45 Comm | 0.020847 | 0.020847 | 0.020847 | 0.0 | 3.07 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.08 Other | | 0.05656 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 Neighbor list builds = 85 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977115 -384.85252 -384.85252 -300.07163 17.673717 -3.7680688 -914.12055 -384.85252 0 977200 -384.85754 -384.85754 35.207205 50.205656 38.291694 17.124265 -384.85754 0 977300 -384.85758 -384.85758 -9.8252987 -7.7705387 -7.2869122 -14.418445 -384.85758 0 977400 -384.85758 -384.85758 -5.2039047 -3.2702542 -3.0336774 -9.3077825 -384.85758 0 977500 -384.85759 -384.85759 -0.59719592 -1.9531042 -0.69218735 0.8537038 -384.85759 0 977600 -384.85759 -384.85759 0.62980527 0.13999767 0.72323214 1.026186 -384.85759 0 977700 -384.85759 -384.85759 0.090855231 -0.0034478579 0.16548824 0.11052531 -384.85759 0 977800 -384.85759 -384.85759 0.13976816 -0.004801661 0.24334413 0.18076201 -384.85759 0 977900 -384.85759 -384.85759 -0.072732228 -0.035915707 -0.01259805 -0.16968293 -384.85759 0 978000 -384.85759 -384.85759 -0.019408368 -0.020786078 -0.046826004 0.0093869793 -384.85759 0 978100 -384.85759 -384.85759 -0.00399055 -0.0086710108 -0.004412619 0.00111198 -384.85759 0 978200 -384.85759 -384.85759 -0.0017751311 -0.0017021761 -0.0018708537 -0.0017523636 -384.85759 0 978300 -384.85759 -384.85759 -9.7940217e-05 0.00037598223 -0.00060086513 -6.8937743e-05 -384.85759 0 978400 -384.85759 -384.85759 -7.31709e-06 -5.189568e-06 -9.7721591e-06 -6.989543e-06 -384.85759 0 978500 -384.85759 -384.85759 -1.8086152e-07 -2.6312526e-07 -2.30589e-07 -4.8870319e-08 -384.85759 0 978524 -384.85759 -384.85759 3.0459843e-09 1.6348538e-08 -2.4604289e-08 1.7393704e-08 -384.85759 0 Loop time of 1.59976 on 1 procs for 1409 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 = -384.85252022 -384.85758688 -384.85758688 Force two-norm initial, final = 0.744265 2.71075e-11 Force max component initial, final = 0.705547 1.89837e-11 Final line search alpha, max atom move = 1 1.89837e-11 Iterations, force evaluations = 1409 2818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3025 | 1.3025 | 1.3025 | 0.0 | 81.42 Neigh | 0.11327 | 0.11327 | 0.11327 | 0.0 | 7.08 Comm | 0.049601 | 0.049601 | 0.049601 | 0.0 | 3.10 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.02 Modify | 0.0014129 | 0.0014129 | 0.0014129 | 0.0 | 0.09 Other | | 0.1327 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 Neighbor list builds = 220 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978524 -384.92684 -384.92684 -265.61488 15.56894 46.878891 -859.29248 -384.92684 0 978600 -384.9316 -384.9316 -78.491968 -102.31494 -38.51323 -94.647736 -384.9316 0 978700 -384.93165 -384.93165 0.11352526 3.4678604 0.34625234 -3.4735369 -384.93165 0 978800 -384.93165 -384.93165 0.2025916 0.24250126 0.16529578 0.19997775 -384.93165 0 978900 -384.93165 -384.93165 -0.049535956 -0.25936986 -0.097380473 0.20814247 -384.93165 0 979000 -384.93165 -384.93165 -0.011457411 -0.011035344 -0.0071689961 -0.016167894 -384.93165 0 979100 -384.93165 -384.93165 0.00022256248 -0.0005703334 -0.0072295102 0.008467531 -384.93165 0 979200 -384.93165 -384.93165 -0.00022447473 -0.00015159195 -4.4174041e-06 -0.00051741484 -384.93165 0 979300 -384.93165 -384.93165 -9.7323938e-07 -1.0042379e-06 -8.8035701e-07 -1.0351233e-06 -384.93165 0 979314 -384.93165 -384.93165 -6.6397532e-08 -2.3421071e-07 -4.8310419e-08 8.3328531e-08 -384.93165 0 Loop time of 0.826193 on 1 procs for 790 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.926838995 -384.931647749 -384.931647749 Force two-norm initial, final = 0.703649 2.26654e-10 Force max component initial, final = 0.663003 1.80621e-10 Final line search alpha, max atom move = 1 1.80621e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69354 | 0.69354 | 0.69354 | 0.0 | 83.94 Neigh | 0.038076 | 0.038076 | 0.038076 | 0.0 | 4.61 Comm | 0.024679 | 0.024679 | 0.024679 | 0.0 | 2.99 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.09 Other | | 0.06899 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979314 -384.99739 -384.99739 -225.66056 -7.368036 97.417038 -767.03069 -384.99739 0 979400 -385.00148 -385.00148 -15.491577 -2.0095825 -27.174096 -17.291052 -385.00148 0 979500 -385.0015 -385.0015 -1.7482883 -0.22338364 -1.4817295 -3.5397516 -385.0015 0 979600 -385.0015 -385.0015 -4.0746503 -5.4056572 -4.9289739 -1.8893199 -385.0015 0 979700 -385.0015 -385.0015 0.071839418 0.028134622 0.24265687 -0.055273241 -385.0015 0 979800 -385.0015 -385.0015 -0.2461499 -0.32319194 -0.18708651 -0.22817126 -385.0015 0 979900 -385.0015 -385.0015 0.028434297 0.025633685 0.043126963 0.016542244 -385.0015 0 980000 -385.0015 -385.0015 -0.0027924667 -0.0025445069 -0.004578206 -0.0012546873 -385.0015 0 980100 -385.0015 -385.0015 -4.4113422e-07 -8.7670746e-07 -1.582285e-07 -2.884667e-07 -385.0015 0 980200 -385.0015 -385.0015 5.3724576e-09 1.0163921e-08 8.2299299e-09 -2.276478e-09 -385.0015 0 980216 -385.0015 -385.0015 -1.0670677e-07 -1.0800496e-07 -1.0989609e-07 -1.0221926e-07 -385.0015 0 Loop time of 0.962405 on 1 procs for 902 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 = -384.997391995 -385.001502414 -385.001502414 Force two-norm initial, final = 0.634392 1.42925e-10 Force max component initial, final = 0.591647 8.47388e-11 Final line search alpha, max atom move = 1 8.47388e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81803 | 0.81803 | 0.81803 | 0.0 | 85.00 Neigh | 0.032405 | 0.032405 | 0.032405 | 0.0 | 3.37 Comm | 0.028174 | 0.028174 | 0.028174 | 0.0 | 2.93 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.09 Other | | 0.08274 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 62 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 : 980216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980216 -385.0593 -385.0593 -183.42482 -50.078208 143.47501 -643.67125 -385.0593 0 980300 -385.06231 -385.06231 13.201489 24.442376 2.5864802 12.57561 -385.06231 0 980400 -385.06234 -385.06234 -0.046313784 0.10724446 -0.020943464 -0.22524235 -385.06234 0 980500 -385.06234 -385.06234 1.4448664 0.98799502 1.8529401 1.4936641 -385.06234 0 980600 -385.06234 -385.06234 -0.051467739 -0.097526841 0.0079241533 -0.06480053 -385.06234 0 980700 -385.06234 -385.06234 -0.00048713584 -0.00093316196 0.00072504808 -0.0012532936 -385.06234 0 980800 -385.06234 -385.06234 -0.00019177378 2.2628933e-05 -0.00012572014 -0.00047223014 -385.06234 0 980900 -385.06234 -385.06234 -4.2004174e-06 -4.3878416e-06 -1.9686557e-05 1.1473146e-05 -385.06234 0 980957 -385.06234 -385.06234 3.479527e-07 1.3340704e-05 2.9555237e-05 -4.1852083e-05 -385.06234 0 Loop time of 0.788954 on 1 procs for 741 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 = -385.059295045 -385.062337362 -385.062337362 Force two-norm initial, final = 0.543258 4.10598e-08 Force max component initial, final = 0.496375 3.22834e-08 Final line search alpha, max atom move = 1 3.22834e-08 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65913 | 0.65913 | 0.65913 | 0.0 | 83.55 Neigh | 0.038602 | 0.038602 | 0.038602 | 0.0 | 4.89 Comm | 0.023504 | 0.023504 | 0.023504 | 0.0 | 2.98 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.09 Other | | 0.06688 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980957 -385.10806 -385.10806 -140.87045 -105.81776 182.55406 -499.34765 -385.10806 0 981000 -385.1099 -385.1099 -5.2067978 -8.3100573 -18.052142 10.741806 -385.1099 0 981100 -385.11 -385.11 -1.5259105 -1.1030629 0.94114825 -4.4158169 -385.11 0 981200 -385.11 -385.11 0.69384316 0.97039859 2.5974611 -1.4863302 -385.11 0 981300 -385.11 -385.11 -1.1709358 -0.42733123 -1.9683691 -1.1171072 -385.11 0 981400 -385.11 -385.11 -0.069373627 -0.077810494 -0.041985831 -0.088324555 -385.11 0 981500 -385.11 -385.11 -0.0023563119 -0.0068587768 -0.0032960111 0.0030858522 -385.11 0 981600 -385.11 -385.11 -0.0025587859 -0.0023845395 0.011134643 -0.016426461 -385.11 0 981700 -385.11 -385.11 8.3444309e-05 -0.0016225503 0.0014243218 0.00044856137 -385.11 0 981800 -385.11 -385.11 -1.517631e-07 -1.7089281e-07 -5.9679365e-08 -2.2471714e-07 -385.11 0 981900 -385.11 -385.11 -1.0329295e-09 -8.6490336e-10 -5.4550579e-10 -1.6883794e-09 -385.11 0 981901 -385.11 -385.11 1.6898005e-09 7.4392062e-10 1.854275e-09 2.4712059e-09 -385.11 0 Loop time of 1.05041 on 1 procs for 944 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 = -385.108057741 -385.110001198 -385.110001198 Force two-norm initial, final = 0.443561 3.01525e-12 Force max component initial, final = 0.385008 1.90579e-12 Final line search alpha, max atom move = 1 1.90579e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88861 | 0.88861 | 0.88861 | 0.0 | 84.60 Neigh | 0.039581 | 0.039581 | 0.039581 | 0.0 | 3.77 Comm | 0.030717 | 0.030717 | 0.030717 | 0.0 | 2.92 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.09 Other | | 0.09031 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22494 ave 22494 max 22494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22494 Ave neighs/atom = 193.914 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981901 -385.14079 -385.14079 -92.625447 -163.00794 212.39259 -327.26099 -385.14079 0 982000 -385.14169 -385.14169 -2.0766477 4.7090907 -5.5511508 -5.3878829 -385.14169 0 982100 -385.14169 -385.14169 0.42600506 0.70606155 0.69730346 -0.12534982 -385.14169 0 982200 -385.14169 -385.14169 0.039790156 -0.067838976 0.11446907 0.072740373 -385.14169 0 982300 -385.14169 -385.14169 -0.12792268 -0.13834584 -0.097111513 -0.14831069 -385.14169 0 982385 -385.14169 -385.14169 -0.00063620876 -0.0023375069 0.0081555253 -0.0077266447 -385.14169 0 Loop time of 0.519581 on 1 procs for 484 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 = -385.14078968 -385.141689711 -385.141689711 Force two-norm initial, final = 0.340694 1.87369e-05 Force max component initial, final = 0.25229 6.28481e-06 Final line search alpha, max atom move = 1 6.28481e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43842 | 0.43842 | 0.43842 | 0.0 | 84.38 Neigh | 0.02152 | 0.02152 | 0.02152 | 0.0 | 4.14 Comm | 0.015206 | 0.015206 | 0.015206 | 0.0 | 2.93 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.10 Other | | 0.04385 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 982385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982385 -385.15643 -385.15643 -45.213222 -214.31382 235.78118 -157.10703 -385.15643 0 982400 -385.15667 -385.15667 -17.236406 -41.113085 3.693949 -14.290082 -385.15667 0 982500 -385.15669 -385.15669 -1.3606152 -0.86461267 -3.6516985 0.4344656 -385.15669 0 982600 -385.15669 -385.15669 0.45240742 0.78796753 0.12878784 0.44046689 -385.15669 0 982700 -385.15669 -385.15669 0.061246339 0.08895073 0.058043665 0.036744623 -385.15669 0 982800 -385.15669 -385.15669 -0.29404649 -0.16605031 -0.28013394 -0.43595523 -385.15669 0 982803 -385.15669 -385.15669 0.052095987 0.086882476 -0.016107122 0.085512609 -385.15669 0 Loop time of 0.434968 on 1 procs for 418 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 = -385.156428768 -385.156693541 -385.156693541 Force two-norm initial, final = 0.278298 0.000128716 Force max component initial, final = 0.181749 6.69857e-05 Final line search alpha, max atom move = 1 6.69857e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37472 | 0.37472 | 0.37472 | 0.0 | 86.15 Neigh | 0.0098808 | 0.0098808 | 0.0098808 | 0.0 | 2.27 Comm | 0.012429 | 0.012429 | 0.012429 | 0.0 | 2.86 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.09 Other | | 0.03746 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 982803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982803 -385.15645 -385.15645 -0.42099488 -250.38915 249.06392 0.062238383 -385.15645 0 982900 -385.15652 -385.15652 0.14870924 0.44397635 0.53017379 -0.52802243 -385.15652 0 983000 -385.15652 -385.15652 0.22140296 0.19805862 0.24139027 0.22476001 -385.15652 0 983100 -385.15652 -385.15652 -0.00037435618 0.029513201 -0.026253026 -0.0043832436 -385.15652 0 983200 -385.15652 -385.15652 2.2252516e-06 -6.4317435e-05 -6.9114158e-05 0.00014010735 -385.15652 0 983300 -385.15652 -385.15652 1.3099886e-07 1.3348387e-07 1.3161663e-07 1.2789609e-07 -385.15652 0 983382 -385.15652 -385.15652 -6.2977856e-08 -1.2431555e-07 -9.7796477e-08 3.3178458e-08 -385.15652 0 Loop time of 0.603853 on 1 procs for 579 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 = -385.156450723 -385.156524702 -385.156524702 Force two-norm initial, final = 0.272469 1.2573e-10 Force max component initial, final = 0.193 9.58544e-11 Final line search alpha, max atom move = 1 9.58544e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53 | 0.53 | 0.53 | 0.0 | 87.77 Neigh | 0.0026031 | 0.0026031 | 0.0026031 | 0.0 | 0.43 Comm | 0.016768 | 0.016768 | 0.016768 | 0.0 | 2.78 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.09 Other | | 0.05383 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 983382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983382 -385.14419 -385.14419 29.805475 -271.2349 248.67223 111.97909 -385.14419 0 983400 -385.14436 -385.14436 -8.7163932 -7.4595935 -4.3676586 -14.321927 -385.14436 0 983500 -385.14437 -385.14437 -0.057405491 2.2746754 -1.7915513 -0.65534062 -385.14437 0 983600 -385.14437 -385.14437 -0.045240831 -0.076305611 -0.010740092 -0.048676792 -385.14437 0 983648 -385.14437 -385.14437 -0.0064623849 -0.020414383 0.010704761 -0.0096775328 -385.14437 0 Loop time of 0.267675 on 1 procs for 266 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 = -385.144185373 -385.14436901 -385.14436901 Force two-norm initial, final = 0.298965 1.9442e-05 Force max component initial, final = 0.20907 1.57416e-05 Final line search alpha, max atom move = 1 1.57416e-05 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22786 | 0.22786 | 0.22786 | 0.0 | 85.13 Neigh | 0.0095739 | 0.0095739 | 0.0095739 | 0.0 | 3.58 Comm | 0.007829 | 0.007829 | 0.007829 | 0.0 | 2.92 Output | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.02 Modify | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.09 Other | | 0.02211 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 983648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983648 -385.12375 -385.12375 46.998175 -270.84516 235.74419 176.0955 -385.12375 0 983700 -385.1241 -385.1241 6.144699 8.8869776 -10.532473 20.079593 -385.1241 0 983800 -385.1241 -385.1241 0.50157439 0.13252259 0.36615993 1.0060407 -385.1241 0 983900 -385.1241 -385.1241 -0.18032158 -0.072598845 -0.11164697 -0.35671893 -385.1241 0 984000 -385.1241 -385.1241 -0.0021442978 -0.0036125475 -0.0065981118 0.0037777659 -385.1241 0 984100 -385.1241 -385.1241 -0.0012213722 -0.0049392144 0.0021488975 -0.00087379971 -385.1241 0 984200 -385.1241 -385.1241 -1.4062994e-05 3.1220489e-06 -2.6094449e-05 -1.9216581e-05 -385.1241 0 984300 -385.1241 -385.1241 -2.2069464e-06 -3.9857184e-07 -2.6348433e-06 -3.5874242e-06 -385.1241 0 984400 -385.1241 -385.1241 -7.9077194e-08 -1.0600182e-07 -3.1236761e-08 -9.9993003e-08 -385.1241 0 984407 -385.1241 -385.1241 4.3672067e-09 -1.2992663e-08 1.9648305e-08 6.4459773e-09 -385.1241 0 Loop time of 0.78139 on 1 procs for 759 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 = -385.123751923 -385.124102093 -385.124102093 Force two-norm initial, final = 0.314383 2.1383e-11 Force max component initial, final = 0.208778 1.51425e-11 Final line search alpha, max atom move = 1 1.51425e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67589 | 0.67589 | 0.67589 | 0.0 | 86.50 Neigh | 0.015587 | 0.015587 | 0.015587 | 0.0 | 1.99 Comm | 0.022095 | 0.022095 | 0.022095 | 0.0 | 2.83 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.09 Other | | 0.06693 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22482 ave 22482 max 22482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22482 Ave neighs/atom = 193.81 Neighbor list builds = 28 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 : 984407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984407 -385.09899 -385.09899 66.79812 -224.83479 213.36378 211.86537 -385.09899 0 984500 -385.09944 -385.09944 8.5071478 4.7260694 12.865231 7.9301435 -385.09944 0 984600 -385.09944 -385.09944 0.4437696 0.37503258 0.42823522 0.52804101 -385.09944 0 984700 -385.09944 -385.09944 -0.076851003 -0.30257002 -0.094293732 0.16631074 -385.09944 0 984800 -385.09944 -385.09944 0.0017814805 0.017490658 0.0001159759 -0.012262193 -385.09944 0 984807 -385.09944 -385.09944 -0.0087403682 -0.017900419 -0.0026226836 -0.0056980018 -385.09944 0 Loop time of 0.449229 on 1 procs for 400 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.09898773 -385.099437681 -385.099437681 Force two-norm initial, final = 0.298745 1.46677e-05 Force max component initial, final = 0.173321 1.38039e-05 Final line search alpha, max atom move = 1 1.38039e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3815 | 0.3815 | 0.3815 | 0.0 | 84.92 Neigh | 0.015136 | 0.015136 | 0.015136 | 0.0 | 3.37 Comm | 0.012938 | 0.012938 | 0.012938 | 0.0 | 2.88 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.10 Other | | 0.03909 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 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 : 984807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984807 -385.07299 -385.07299 95.883594 -133.03373 185.10685 235.57767 -385.07299 0 984900 -385.07345 -385.07345 -2.2924986 -2.976721 -3.2706653 -0.63010943 -385.07345 0 985000 -385.07345 -385.07345 0.49508129 0.55425723 0.091801475 0.83918515 -385.07345 0 985100 -385.07345 -385.07345 -0.049564356 0.008206967 0.00054861682 -0.15744865 -385.07345 0 985200 -385.07345 -385.07345 0.0028282237 -0.0074061568 0.015495051 0.00039577687 -385.07345 0 985300 -385.07345 -385.07345 0.00020401988 0.0002831135 0.00024581261 8.3133537e-05 -385.07345 0 985400 -385.07345 -385.07345 -1.6887672e-07 7.1373948e-07 -3.9594024e-06 2.7390327e-06 -385.07345 0 985500 -385.07345 -385.07345 1.7347518e-09 3.7399582e-09 -5.7390169e-10 2.0381988e-09 -385.07345 0 985542 -385.07345 -385.07345 -7.7871382e-09 -8.3230786e-09 -8.1101413e-09 -6.9281947e-09 -385.07345 0 Loop time of 0.759887 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 = energy tolerance Energy initial, next-to-last, final = -385.072987368 -385.073451037 -385.073451037 Force two-norm initial, final = 0.264157 1.30784e-11 Force max component initial, final = 0.181615 6.41829e-12 Final line search alpha, max atom move = 1 6.41829e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6586 | 0.6586 | 0.6586 | 0.0 | 86.67 Neigh | 0.013016 | 0.013016 | 0.013016 | 0.0 | 1.71 Comm | 0.02169 | 0.02169 | 0.02169 | 0.0 | 2.85 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.09 Other | | 0.06574 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 985542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985542 -385.04834 -385.04834 119.52199 -36.004909 149.08087 245.49 -385.04834 0 985600 -385.04875 -385.04875 -1.6846377 16.164661 -1.4027013 -19.815873 -385.04875 0 985700 -385.04876 -385.04876 1.6516331 2.0752524 2.1547329 0.72491405 -385.04876 0 985800 -385.04876 -385.04876 -0.91602946 -0.61064722 -1.5258724 -0.61156881 -385.04876 0 985900 -385.04876 -385.04876 -0.040629871 -0.14007868 0.086521264 -0.068332195 -385.04876 0 986000 -385.04876 -385.04876 -0.37115299 -0.65686297 -0.2144266 -0.24216941 -385.04876 0 986096 -385.04876 -385.04876 -0.032409 -0.020114441 -0.036593858 -0.0405187 -385.04876 0 Loop time of 0.585233 on 1 procs for 554 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 = -385.048344071 -385.048761643 -385.048761643 Force two-norm initial, final = 0.23426 5.54998e-05 Force max component initial, final = 0.189273 3.12393e-05 Final line search alpha, max atom move = 1 3.12393e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48789 | 0.48789 | 0.48789 | 0.0 | 83.37 Neigh | 0.030754 | 0.030754 | 0.030754 | 0.0 | 5.26 Comm | 0.017506 | 0.017506 | 0.017506 | 0.0 | 2.99 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.09 Other | | 0.04847 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986096 -385.02762 -385.02762 118.86597 23.521521 105.81329 227.2631 -385.02762 0 986100 -385.02776 -385.02776 -122.75684 -94.309053 -328.93087 54.969403 -385.02776 0 986200 -385.02791 -385.02791 0.10833099 2.2721459 -3.5397276 1.5925746 -385.02791 0 986300 -385.02791 -385.02791 0.060904631 0.0827766 -0.20153371 0.301471 -385.02791 0 986400 -385.02791 -385.02791 -0.0058451016 -0.0030363681 -0.052514045 0.038015108 -385.02791 0 986500 -385.02791 -385.02791 0.0027035123 0.0033089824 0.0013559426 0.0034456119 -385.02791 0 986600 -385.02791 -385.02791 -5.411436e-08 -1.8627443e-06 8.1887984e-07 8.8152141e-07 -385.02791 0 986700 -385.02791 -385.02791 -3.8383362e-08 -2.8286914e-09 -4.0018952e-08 -7.2302443e-08 -385.02791 0 986776 -385.02791 -385.02791 8.0975775e-09 1.5170465e-08 -3.2628862e-09 1.2385153e-08 -385.02791 0 Loop time of 0.712885 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 = -385.027618321 -385.027914533 -385.027914533 Force two-norm initial, final = 0.202304 1.55108e-11 Force max component initial, final = 0.175241 1.16993e-11 Final line search alpha, max atom move = 1 1.16993e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61895 | 0.61895 | 0.61895 | 0.0 | 86.82 Neigh | 0.010492 | 0.010492 | 0.010492 | 0.0 | 1.47 Comm | 0.020432 | 0.020432 | 0.020432 | 0.0 | 2.87 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.09 Other | | 0.06221 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 986776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986776 -385.01332 -385.01332 88.765663 38.882 56.19778 171.21721 -385.01332 0 986800 -385.01344 -385.01344 -1.0815072 3.4433561 -6.1256663 -0.56221134 -385.01344 0 986900 -385.01345 -385.01345 0.3818459 -0.65378656 0.91324743 0.88607684 -385.01345 0 987000 -385.01345 -385.01345 -0.25849348 -0.25865283 -0.20646531 -0.31036229 -385.01345 0 987100 -385.01345 -385.01345 -0.080153152 -0.079054183 0.0019761285 -0.1633814 -385.01345 0 987200 -385.01345 -385.01345 -0.0034810893 -0.0012041173 -0.004051847 -0.0051873037 -385.01345 0 987300 -385.01345 -385.01345 -2.0454959e-05 -3.2256e-05 -1.2055123e-05 -1.7053755e-05 -385.01345 0 987400 -385.01345 -385.01345 -5.7504462e-07 -3.5962515e-07 -2.0210906e-07 -1.1633996e-06 -385.01345 0 987466 -385.01345 -385.01345 8.4712384e-09 4.0394193e-08 1.6042803e-08 -3.1023281e-08 -385.01345 0 Loop time of 0.720049 on 1 procs for 690 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 = -385.013319146 -385.013454574 -385.013454574 Force two-norm initial, final = 0.14639 4.1823e-11 Force max component initial, final = 0.13204 3.11537e-11 Final line search alpha, max atom move = 1 3.11537e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62289 | 0.62289 | 0.62289 | 0.0 | 86.51 Neigh | 0.012822 | 0.012822 | 0.012822 | 0.0 | 1.78 Comm | 0.020524 | 0.020524 | 0.020524 | 0.0 | 2.85 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.09 Other | | 0.063 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 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 : 987466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987466 -385.00722 -385.00722 42.217379 33.926753 5.6481308 87.077252 -385.00722 0 987500 -385.00724 -385.00724 -7.1278241 -11.224947 -2.3426115 -7.8159137 -385.00724 0 987600 -385.00724 -385.00724 -0.2491133 -0.5941207 -0.074568138 -0.078651056 -385.00724 0 987700 -385.00724 -385.00724 0.065155789 0.14832563 0.071194691 -0.024052951 -385.00724 0 987800 -385.00724 -385.00724 0.001491493 0.0039232073 0.0017503369 -0.0011990653 -385.00724 0 987900 -385.00724 -385.00724 -2.2935858e-05 6.8485093e-06 -9.5053159e-05 1.9397076e-05 -385.00724 0 988000 -385.00724 -385.00724 -6.9554913e-07 -3.1561506e-06 1.3720035e-06 -3.0250034e-07 -385.00724 0 988100 -385.00724 -385.00724 -2.6605985e-08 2.3728674e-09 -9.4072782e-09 -7.2783545e-08 -385.00724 0 988184 -385.00724 -385.00724 -1.8006552e-09 -1.4144105e-08 2.9407002e-09 5.8014396e-09 -385.00724 0 Loop time of 0.739801 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.007218691 -385.00724388 -385.00724388 Force two-norm initial, final = 0.0732621 1.39034e-11 Force max component initial, final = 0.0671589 1.09089e-11 Final line search alpha, max atom move = 1 1.09089e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64982 | 0.64982 | 0.64982 | 0.0 | 87.84 Neigh | 0.0022161 | 0.0022161 | 0.0022161 | 0.0 | 0.30 Comm | 0.02056 | 0.02056 | 0.02056 | 0.0 | 2.78 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.10 Other | | 0.06634 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 988184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988184 -385.00954 -385.00954 -19.89961 12.269448 -47.103329 -24.864947 -385.00954 0 988200 -385.00957 -385.00957 15.108118 19.531665 23.716466 2.0762217 -385.00957 0 988300 -385.00957 -385.00957 -0.7304526 -0.37806568 -0.3354913 -1.4778008 -385.00957 0 988400 -385.00957 -385.00957 0.21892131 0.76874308 0.48135204 -0.59333119 -385.00957 0 988500 -385.00957 -385.00957 -0.0052550152 -0.032876296 -0.0077232315 0.024834482 -385.00957 0 988600 -385.00957 -385.00957 -0.00093517393 0.0036212337 -0.0052446362 -0.0011821192 -385.00957 0 988647 -385.00957 -385.00957 0.017536921 0.019424793 0.0079961972 0.025189774 -385.00957 0 Loop time of 0.458905 on 1 procs for 463 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 = -385.00953555 -385.009567766 -385.009567766 Force two-norm initial, final = 0.047307 2.60147e-05 Force max component initial, final = 0.0363302 1.94283e-05 Final line search alpha, max atom move = 1 1.94283e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40106 | 0.40106 | 0.40106 | 0.0 | 87.40 Neigh | 0.0048542 | 0.0048542 | 0.0048542 | 0.0 | 1.06 Comm | 0.0129 | 0.0129 | 0.0129 | 0.0 | 2.81 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.09 Other | | 0.03958 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988647 -385.01899 -385.01899 -89.522882 -17.415354 -99.588011 -151.56528 -385.01899 0 988700 -385.01918 -385.01918 2.3767529 -1.1228146 -4.1821916 12.435265 -385.01918 0 988800 -385.01919 -385.01919 0.11307362 0.15964082 -0.2946972 0.47427724 -385.01919 0 988900 -385.01919 -385.01919 -0.35036026 -0.55053369 0.017370074 -0.51791718 -385.01919 0 989000 -385.01919 -385.01919 0.00069129523 -0.014149249 -0.0072980733 0.023521208 -385.01919 0 989100 -385.01919 -385.01919 -3.0489669e-06 -2.0153509e-06 1.4450139e-05 -2.1581689e-05 -385.01919 0 989200 -385.01919 -385.01919 8.2086215e-09 -7.9883758e-09 -5.0940623e-10 3.3123646e-08 -385.01919 0 989211 -385.01919 -385.01919 -1.9969406e-08 -2.0406627e-08 -2.8746244e-08 -1.0755347e-08 -385.01919 0 Loop time of 0.591697 on 1 procs for 564 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 = -385.018994661 -385.019189648 -385.019189648 Force two-norm initial, final = 0.148096 3.53939e-11 Force max component initial, final = 0.116898 2.21695e-11 Final line search alpha, max atom move = 1 2.21695e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50757 | 0.50757 | 0.50757 | 0.0 | 85.78 Neigh | 0.014986 | 0.014986 | 0.014986 | 0.0 | 2.53 Comm | 0.017007 | 0.017007 | 0.017007 | 0.0 | 2.87 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.09 Other | | 0.05148 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 989211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989211 -385.03391 -385.03391 -143.77773 -14.25614 -147.89911 -269.17796 -385.03391 0 989300 -385.03438 -385.03438 -12.305981 -24.268418 -20.920592 8.2710666 -385.03438 0 989400 -385.03438 -385.03438 -0.36791451 -2.1108793 0.88544813 0.12168764 -385.03438 0 989500 -385.03438 -385.03438 0.043576404 -0.30012303 -0.22245186 0.65330411 -385.03438 0 989600 -385.03438 -385.03438 0.050538105 0.21859252 0.40731372 -0.47429192 -385.03438 0 989700 -385.03438 -385.03438 0.012608203 0.018109743 0.0079809142 0.011733953 -385.03438 0 989800 -385.03438 -385.03438 -0.00090148376 -0.0015256337 -0.0023728384 0.0011940208 -385.03438 0 989900 -385.03438 -385.03438 -1.0378073e-05 -5.6957054e-05 -9.5048015e-05 0.00012087085 -385.03438 0 990000 -385.03438 -385.03438 -1.9912002e-07 -1.8587936e-07 -2.0505086e-07 -2.0642982e-07 -385.03438 0 990035 -385.03438 -385.03438 -1.4767194e-09 -5.6527741e-09 8.1528901e-09 -6.9302743e-09 -385.03438 0 Loop time of 0.894782 on 1 procs for 824 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.033911334 -385.034383535 -385.034383535 Force two-norm initial, final = 0.246701 1.07684e-11 Force max component initial, final = 0.207589 6.28664e-12 Final line search alpha, max atom move = 1 6.28664e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75903 | 0.75903 | 0.75903 | 0.0 | 84.83 Neigh | 0.030158 | 0.030158 | 0.030158 | 0.0 | 3.37 Comm | 0.026495 | 0.026495 | 0.026495 | 0.0 | 2.96 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.09 Other | | 0.0781 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990035 -385.05281 -385.05281 -165.00852 43.277366 -190.12086 -348.18205 -385.05281 0 990100 -385.0535 -385.0535 20.261664 23.912662 4.9488659 31.923463 -385.0535 0 990200 -385.05352 -385.05352 -0.048023807 0.13904512 -0.65418584 0.3710693 -385.05352 0 990300 -385.05352 -385.05352 0.93439562 1.760679 0.78514443 0.25736344 -385.05352 0 990400 -385.05352 -385.05352 0.0099258179 -0.033936114 0.083568347 -0.01985478 -385.05352 0 990500 -385.05352 -385.05352 0.011127601 0.011422097 0.0071671811 0.014793525 -385.05352 0 990600 -385.05352 -385.05352 0.00027900565 -0.00025638662 0.00051522717 0.0005781764 -385.05352 0 990634 -385.05352 -385.05352 9.442699e-06 1.3240257e-06 5.2774706e-05 -2.5770635e-05 -385.05352 0 Loop time of 0.640706 on 1 procs for 599 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 = -385.052810973 -385.05351628 -385.05351628 Force two-norm initial, final = 0.318147 1.02919e-07 Force max component initial, final = 0.268474 4.06883e-08 Final line search alpha, max atom move = 1 4.06883e-08 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5368 | 0.5368 | 0.5368 | 0.0 | 83.78 Neigh | 0.029044 | 0.029044 | 0.029044 | 0.0 | 4.53 Comm | 0.019354 | 0.019354 | 0.019354 | 0.0 | 3.02 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.09 Other | | 0.0548 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 56 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 : 990634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990634 -385.07378 -385.07378 -154.09629 130.98196 -225.35529 -367.91554 -385.07378 0 990700 -385.07454 -385.07454 -22.347775 -21.189979 4.5766712 -50.430016 -385.07454 0 990800 -385.07456 -385.07456 -5.5964512 -2.9205502 -7.616265 -6.2525383 -385.07456 0 990900 -385.07456 -385.07456 0.74306494 -1.5464046 3.5730503 0.20254919 -385.07456 0 991000 -385.07456 -385.07456 0.052669023 0.052107816 0.096525052 0.0093742009 -385.07456 0 991100 -385.07456 -385.07456 0.002915558 0.0032638411 0.0027113051 0.0027715277 -385.07456 0 991200 -385.07456 -385.07456 0.0013087232 0.0016913462 0.0010233338 0.0012114896 -385.07456 0 991218 -385.07456 -385.07456 0.00038410477 0.00020744096 0.00052960593 0.00041526741 -385.07456 0 Loop time of 0.644477 on 1 procs for 584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.073780469 -385.07456376 -385.07456376 Force two-norm initial, final = 0.357363 5.44202e-07 Force max component initial, final = 0.283639 4.08273e-07 Final line search alpha, max atom move = 1 4.08273e-07 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53419 | 0.53419 | 0.53419 | 0.0 | 82.89 Neigh | 0.035349 | 0.035349 | 0.035349 | 0.0 | 5.48 Comm | 0.019541 | 0.019541 | 0.019541 | 0.0 | 3.03 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.09 Other | | 0.05467 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22474 ave 22474 max 22474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22474 Ave neighs/atom = 193.741 Neighbor list builds = 74 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 : 991218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991218 -385.09373 -385.09373 -123.16 209.14085 -253.5701 -325.05075 -385.09373 0 991300 -385.09437 -385.09437 -8.3000178 -21.835717 -1.6495234 -1.414813 -385.09437 0 991400 -385.09438 -385.09438 0.53597767 0.26163496 1.3697743 -0.02347627 -385.09438 0 991500 -385.09438 -385.09438 1.0587877 0.9448583 0.42468927 1.8068157 -385.09438 0 991600 -385.09438 -385.09438 0.40628074 0.45534506 0.4120006 0.35149655 -385.09438 0 991700 -385.09438 -385.09438 0.00034495239 -0.043574295 0.077416944 -0.032807792 -385.09438 0 991800 -385.09438 -385.09438 0.00061014404 -0.0068764415 0.0096516111 -0.00094473751 -385.09438 0 991900 -385.09438 -385.09438 -0.00011231214 -0.0016887119 0.00067153094 0.00068024451 -385.09438 0 992000 -385.09438 -385.09438 -5.3856375e-08 1.1690793e-07 4.0062732e-07 -6.7910437e-07 -385.09438 0 992100 -385.09438 -385.09438 -8.6101948e-09 -4.3416174e-08 -2.253155e-08 4.0117139e-08 -385.09438 0 992155 -385.09438 -385.09438 -3.9435166e-09 -6.1626226e-09 1.6676722e-09 -7.3355995e-09 -385.09438 0 Loop time of 1.05925 on 1 procs for 937 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 = -385.09373153 -385.094384445 -385.094384445 Force two-norm initial, final = 0.363918 8.52074e-12 Force max component initial, final = 0.250549 5.65486e-12 Final line search alpha, max atom move = 1 5.65486e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88682 | 0.88682 | 0.88682 | 0.0 | 83.72 Neigh | 0.048608 | 0.048608 | 0.048608 | 0.0 | 4.59 Comm | 0.031591 | 0.031591 | 0.031591 | 0.0 | 2.98 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.09 Other | | 0.09104 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22502 ave 22502 max 22502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22502 Ave neighs/atom = 193.983 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992155 -385.10818 -385.10818 -78.461604 255.82576 -272.79556 -218.41502 -385.10818 0 992200 -385.1085 -385.1085 -34.356111 -25.783044 -31.851751 -45.433538 -385.1085 0 992300 -385.10853 -385.10853 1.3722471 -0.33033242 4.9092837 -0.46220985 -385.10853 0 992400 -385.10853 -385.10853 -0.73992771 -1.6527915 -0.60457609 0.037584427 -385.10853 0 992500 -385.10853 -385.10853 -0.01352565 -0.1805574 0.0984786 0.041501854 -385.10853 0 992600 -385.10853 -385.10853 -0.022423381 0.039145011 -0.060530339 -0.045884816 -385.10853 0 992700 -385.10853 -385.10853 -0.00012464939 -0.0012063023 0.00043885781 0.00039349629 -385.10853 0 992800 -385.10853 -385.10853 -1.2318156e-05 -1.9166782e-05 0.0001071247 -0.00012491238 -385.10853 0 992833 -385.10853 -385.10853 6.9219653e-05 0.00010645479 3.0545342e-05 7.0658831e-05 -385.10853 0 Loop time of 0.692664 on 1 procs for 678 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 = -385.108178764 -385.108526223 -385.108526223 Force two-norm initial, final = 0.337702 1.05318e-07 Force max component initial, final = 0.210241 8.20064e-08 Final line search alpha, max atom move = 1 8.20064e-08 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59264 | 0.59264 | 0.59264 | 0.0 | 85.56 Neigh | 0.019932 | 0.019932 | 0.019932 | 0.0 | 2.88 Comm | 0.020014 | 0.020014 | 0.020014 | 0.0 | 2.89 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.10 Other | | 0.05927 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22502 ave 22502 max 22502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22502 Ave neighs/atom = 193.983 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 : 992833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992833 -385.11197 -385.11197 -18.124368 275.09663 -277.52825 -51.941478 -385.11197 0 992900 -385.11208 -385.11208 -2.2854072 -4.5021725 1.3722094 -3.7262585 -385.11208 0 993000 -385.11209 -385.11209 -0.5145119 -1.7097323 0.5726222 -0.40642565 -385.11209 0 993100 -385.11209 -385.11209 0.0051557469 0.15556493 0.18480794 -0.32490563 -385.11209 0 993200 -385.11209 -385.11209 -0.082629534 -0.080693308 -0.091660004 -0.075535289 -385.11209 0 993300 -385.11209 -385.11209 -5.3238812e-05 0.00016626415 -0.00023596264 -9.0017942e-05 -385.11209 0 993400 -385.11209 -385.11209 6.1658305e-06 5.7465068e-07 5.3974301e-06 1.2525411e-05 -385.11209 0 993500 -385.11209 -385.11209 -8.4359605e-09 -3.2397636e-08 -1.8508219e-08 2.5597973e-08 -385.11209 0 993586 -385.11209 -385.11209 -2.2497069e-08 -2.7871364e-08 -9.1656852e-09 -3.0454159e-08 -385.11209 0 Loop time of 0.771978 on 1 procs for 753 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 = -385.111973321 -385.112085993 -385.112085993 Force two-norm initial, final = 0.304334 3.58034e-11 Force max component initial, final = 0.21387 2.34688e-11 Final line search alpha, max atom move = 1 2.34688e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67358 | 0.67358 | 0.67358 | 0.0 | 87.25 Neigh | 0.0079317 | 0.0079317 | 0.0079317 | 0.0 | 1.03 Comm | 0.021884 | 0.021884 | 0.021884 | 0.0 | 2.83 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.09 Other | | 0.06774 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22526 ave 22526 max 22526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22526 Ave neighs/atom = 194.19 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 : 993586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993586 -385.10082 -385.10082 57.018988 270.86374 -265.8088 166.00203 -385.10082 0 993600 -385.10104 -385.10104 12.875084 0.54003386 10.344973 27.740245 -385.10104 0 993700 -385.10108 -385.10108 -4.7675007 -3.9178439 -7.4024187 -2.9822396 -385.10108 0 993800 -385.10108 -385.10108 0.6282792 -0.58342423 1.3386488 1.129613 -385.10108 0 993900 -385.10108 -385.10108 0.1050943 0.0042527206 0.21801571 0.093014473 -385.10108 0 994000 -385.10108 -385.10108 -0.00036232054 0.00030292375 0.0012912506 -0.002681136 -385.10108 0 994100 -385.10108 -385.10108 -0.00011330787 -0.00010537446 -0.00013102603 -0.00010352313 -385.10108 0 994200 -385.10108 -385.10108 -1.9002373e-06 -2.7764119e-06 -2.708486e-06 -2.1581409e-07 -385.10108 0 994300 -385.10108 -385.10108 1.092549e-07 1.0700807e-08 1.433092e-07 1.7375468e-07 -385.10108 0 994400 -385.10108 -385.10108 2.73658e-09 2.1495567e-09 -3.0432264e-09 9.1034097e-09 -385.10108 0 994407 -385.10108 -385.10108 -4.4292165e-09 -4.4928075e-09 -3.157038e-09 -5.6378041e-09 -385.10108 0 Loop time of 0.857778 on 1 procs for 821 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 = -385.10082135 -385.101078042 -385.101078042 Force two-norm initial, final = 0.322148 6.74974e-12 Force max component initial, final = 0.208728 4.34416e-12 Final line search alpha, max atom move = 1 4.34416e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75057 | 0.75057 | 0.75057 | 0.0 | 87.50 Neigh | 0.0059936 | 0.0059936 | 0.0059936 | 0.0 | 0.70 Comm | 0.023886 | 0.023886 | 0.023886 | 0.0 | 2.78 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.10 Other | | 0.07625 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22502 ave 22502 max 22502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22502 Ave neighs/atom = 193.983 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 : 994407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994407 -385.07267 -385.07267 140.89532 244.71253 -237.37151 415.34495 -385.07267 0 994500 -385.07373 -385.07373 -7.3204944 -17.27359 -5.8832733 1.1953799 -385.07373 0 994600 -385.07374 -385.07374 1.9251664 1.142183 2.4440138 2.1893023 -385.07374 0 994700 -385.07374 -385.07374 -0.67306904 -0.48804443 -0.8808203 -0.65034239 -385.07374 0 994800 -385.07374 -385.07374 0.10688599 0.14348183 0.16673425 0.010441896 -385.07374 0 994900 -385.07374 -385.07374 -0.0056167509 0.020359401 -0.026726379 -0.010483275 -385.07374 0 995000 -385.07374 -385.07374 0.00076752022 -0.0013994628 0.0048668023 -0.0011647789 -385.07374 0 995038 -385.07374 -385.07374 0.020268883 0.018105641 0.062758145 -0.020057137 -385.07374 0 Loop time of 0.680021 on 1 procs for 631 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 = -385.072670239 -385.073738253 -385.073738253 Force two-norm initial, final = 0.426558 5.32041e-05 Force max component initial, final = 0.320081 4.83875e-05 Final line search alpha, max atom move = 1 4.83875e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57979 | 0.57979 | 0.57979 | 0.0 | 85.26 Neigh | 0.020955 | 0.020955 | 0.020955 | 0.0 | 3.08 Comm | 0.019863 | 0.019863 | 0.019863 | 0.0 | 2.92 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.10 Other | | 0.05864 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 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 : 995038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995038 -385.02881 -385.02881 218.487 197.01609 -196.80012 655.24504 -385.02881 0 995100 -385.03122 -385.03122 -40.293486 -62.959763 14.5897 -72.510396 -385.03122 0 995200 -385.03129 -385.03129 2.9128343 0.14028588 4.2408255 4.3573914 -385.03129 0 995300 -385.03129 -385.03129 1.4058167 0.56514775 1.665253 1.9870495 -385.03129 0 995400 -385.03129 -385.03129 -0.022999444 -0.025379501 -0.028899239 -0.014719592 -385.03129 0 995500 -385.03129 -385.03129 -0.0043092956 -0.003026048 -0.0041870804 -0.0057147585 -385.03129 0 995600 -385.03129 -385.03129 4.012509e-06 -3.4643317e-05 1.591327e-05 3.0767574e-05 -385.03129 0 995700 -385.03129 -385.03129 -4.7439813e-07 -2.5742313e-06 2.9144418e-06 -1.7634048e-06 -385.03129 0 995800 -385.03129 -385.03129 -9.0269365e-09 -2.4632048e-08 -1.2658375e-08 1.0209613e-08 -385.03129 0 995876 -385.03129 -385.03129 -5.7204938e-08 -3.7758554e-08 -8.4312137e-08 -4.9544122e-08 -385.03129 0 Loop time of 0.87163 on 1 procs for 838 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 = -385.028812994 -385.031294744 -385.031294744 Force two-norm initial, final = 0.571878 8.12431e-11 Force max component initial, final = 0.505034 6.50178e-11 Final line search alpha, max atom move = 1 6.50178e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74176 | 0.74176 | 0.74176 | 0.0 | 85.10 Neigh | 0.027283 | 0.027283 | 0.027283 | 0.0 | 3.13 Comm | 0.025769 | 0.025769 | 0.025769 | 0.0 | 2.96 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.09 Other | | 0.07586 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 995876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995876 -384.97326 -384.97326 277.53689 137.40421 -146.8536 842.06004 -384.97326 0 995900 -384.97693 -384.97693 -15.922089 -47.973793 3.0094633 -2.8019384 -384.97693 0 996000 -384.97724 -384.97724 5.6676734 6.3442092 21.142398 -10.483587 -384.97724 0 996100 -384.97726 -384.97726 0.67068525 0.67188347 0.64148463 0.69868766 -384.97726 0 996200 -384.97726 -384.97726 0.16407622 0.15157538 0.16309738 0.17755592 -384.97726 0 996300 -384.97726 -384.97726 -0.013858264 -0.12076602 0.011405068 0.067786159 -384.97726 0 996400 -384.97726 -384.97726 0.000621525 0.0010545719 0.0012179369 -0.00040793387 -384.97726 0 996409 -384.97726 -384.97726 0.00011068162 0.00020989618 8.6970016e-05 3.5178665e-05 -384.97726 0 Loop time of 0.555472 on 1 procs for 533 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 = -384.973257806 -384.977256096 -384.977256096 Force two-norm initial, final = 0.699556 3.6219e-07 Force max component initial, final = 0.649179 1.61883e-07 Final line search alpha, max atom move = 1 1.61883e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45677 | 0.45677 | 0.45677 | 0.0 | 82.23 Neigh | 0.034049 | 0.034049 | 0.034049 | 0.0 | 6.13 Comm | 0.017338 | 0.017338 | 0.017338 | 0.0 | 3.12 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.09 Other | | 0.04669 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996409 -384.91076 -384.91076 302.33288 66.621312 -96.607859 936.98519 -384.91076 0 996500 -384.91569 -384.91569 -3.671407 -4.4487916 -16.895161 10.329732 -384.91569 0 996600 -384.91572 -384.91572 3.4345507 -1.5946123 9.038962 2.8593025 -384.91572 0 996700 -384.91572 -384.91572 -0.44113582 -0.64328434 -0.37601491 -0.30410821 -384.91572 0 996800 -384.91572 -384.91572 1.5165754 0.62491508 0.34464474 3.5801664 -384.91572 0 996900 -384.91572 -384.91572 0.097772283 0.21324632 -0.06354053 0.14361106 -384.91572 0 997000 -384.91572 -384.91572 0.0014740628 -0.00089473365 0.0023263461 0.0029905759 -384.91572 0 997100 -384.91572 -384.91572 9.5035939e-05 -4.7605235e-05 0.000172186 0.00016052705 -384.91572 0 997200 -384.91572 -384.91572 -2.5325914e-08 -3.9057894e-09 -6.2192459e-08 -9.8794935e-09 -384.91572 0 997300 -384.91572 -384.91572 -2.2087495e-09 -1.9473724e-10 -4.1036726e-09 -2.3278386e-09 -384.91572 0 997317 -384.91572 -384.91572 9.484596e-09 -1.5219205e-08 3.5012924e-09 4.0171701e-08 -384.91572 0 Loop time of 0.942113 on 1 procs for 908 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.910760048 -384.915722543 -384.915722543 Force two-norm initial, final = 0.767013 3.33289e-11 Force max component initial, final = 0.722581 3.09705e-11 Final line search alpha, max atom move = 1 3.09705e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79218 | 0.79218 | 0.79218 | 0.0 | 84.09 Neigh | 0.038144 | 0.038144 | 0.038144 | 0.0 | 4.05 Comm | 0.028986 | 0.028986 | 0.028986 | 0.0 | 3.08 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.09 Other | | 0.08173 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 84 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 : 997317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997317 -384.84493 -384.84493 303.7642 0.50078964 -48.710358 959.50216 -384.84493 0 997400 -384.8501 -384.8501 32.387216 23.806868 32.439952 40.914828 -384.8501 0 997500 -384.85017 -384.85017 18.295617 9.6661138 7.0775709 38.143167 -384.85017 0 997600 -384.8502 -384.8502 8.3216612 5.3912827 4.8432995 14.730401 -384.8502 0 997700 -384.85021 -384.85021 -0.41904986 -0.42134048 -0.69619686 -0.13961225 -384.85021 0 997800 -384.85021 -384.85021 0.34172145 0.59440253 0.29496591 0.13579592 -384.85021 0 997900 -384.85021 -384.85021 0.15253196 0.27279022 0.20195553 -0.01714987 -384.85021 0 998000 -384.85021 -384.85021 0.37921978 0.25243365 0.73749786 0.14772784 -384.85021 0 998100 -384.85021 -384.85021 0.26598439 0.37452104 0.39867602 0.024756098 -384.85021 0 998200 -384.85021 -384.85021 0.15537522 0.053909607 0.28120164 0.13101442 -384.85021 0 998300 -384.85021 -384.85021 0.12403563 0.23513069 0.015945895 0.1210303 -384.85021 0 998400 -384.85021 -384.85021 0.21707851 -0.12816807 0.31116317 0.46824045 -384.85021 0 998500 -384.85021 -384.85021 0.14073368 0.26530522 -0.035363077 0.19225888 -384.85021 0 998600 -384.85021 -384.85021 0.061430695 0.019954036 0.1125463 0.051791749 -384.85021 0 998700 -384.85021 -384.85021 0.023000353 0.034927797 -0.0050714514 0.039144714 -384.85021 0 998800 -384.85021 -384.85021 -0.0072479817 0.015854851 -0.023962295 -0.013636501 -384.85021 0 998900 -384.85021 -384.85021 0.0011975573 0.0013770698 0.0010974503 0.0011181518 -384.85021 0 999000 -384.85021 -384.85021 -0.00028997118 -0.0010362495 -0.00016654577 0.00033288172 -384.85021 0 999096 -384.85021 -384.85021 7.6006382e-06 7.9147146e-06 1.0525687e-05 4.3615133e-06 -384.85021 0 Loop time of 1.91572 on 1 procs for 1779 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 = -384.844931766 -384.85020676 -384.85020676 Force two-norm initial, final = 0.784146 6.09698e-08 Force max component initial, final = 0.740189 1.49313e-08 Final line search alpha, max atom move = 1 1.49313e-08 Iterations, force evaluations = 1779 3558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5577 | 1.5577 | 1.5577 | 0.0 | 81.31 Neigh | 0.13316 | 0.13316 | 0.13316 | 0.0 | 6.95 Comm | 0.060495 | 0.060495 | 0.060495 | 0.0 | 3.16 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.02 Modify | 0.001735 | 0.001735 | 0.001735 | 0.0 | 0.09 Other | | 0.1623 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 274 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999096 -384.77865 -384.77865 301.91059 -41.799956 -5.0893458 952.62107 -384.77865 0 999100 -384.78085 -384.78085 -556.17832 -951.01786 -1311.6298 594.11268 -384.78085 0 999200 -384.78388 -384.78388 -21.708071 -26.251738 -34.100554 -4.7719207 -384.78388 0 999300 -384.7839 -384.7839 -0.046605347 -0.20764221 0.76336459 -0.69553842 -384.7839 0 999400 -384.7839 -384.7839 0.034208409 -0.013824384 0.059701939 0.056747671 -384.7839 0 999500 -384.7839 -384.7839 -0.15252957 -0.90796421 0.58788945 -0.13751396 -384.7839 0 999600 -384.7839 -384.7839 -0.027595908 0.031546158 -0.10464548 -0.0096884035 -384.7839 0 999700 -384.7839 -384.7839 -0.015845637 -0.025176092 -0.0044144264 -0.017946391 -384.7839 0 999800 -384.7839 -384.7839 0.0048631393 -0.022831719 0.0093246237 0.028096513 -384.7839 0 999900 -384.7839 -384.7839 -0.00059024431 -3.2694506e-06 -0.00061659152 -0.001150872 -384.7839 0 1000000 -384.7839 -384.7839 4.8637043e-08 3.0116339e-06 -6.656485e-06 3.7907622e-06 -384.7839 0 1000100 -384.7839 -384.7839 -2.48219e-07 -7.4136961e-07 -5.8147016e-07 5.7818277e-07 -384.7839 0 1000126 -384.7839 -384.7839 1.890977e-08 -8.9391378e-08 1.1121281e-07 3.4907875e-08 -384.7839 0 Loop time of 1.0613 on 1 procs for 1030 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 = -384.778649496 -384.783903322 -384.783903322 Force two-norm initial, final = 0.779908 1.18997e-10 Force max component initial, final = 0.735123 8.58475e-11 Final line search alpha, max atom move = 1 8.58475e-11 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89895 | 0.89895 | 0.89895 | 0.0 | 84.70 Neigh | 0.036856 | 0.036856 | 0.036856 | 0.0 | 3.47 Comm | 0.031495 | 0.031495 | 0.031495 | 0.0 | 2.97 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.10 Other | | 0.09273 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 71 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000126 -384.7151 -384.7151 308.42082 -51.011669 30.92167 945.35245 -384.7151 0 1000200 -384.72011 -384.72011 -7.8040466 -0.77749173 -9.6987057 -12.935942 -384.72011 0 1000300 -384.72015 -384.72015 3.6433119 0.88080695 10.503691 -0.45456222 -384.72015 0 1000400 -384.72015 -384.72015 -0.98728586 -1.8588179 -0.3478501 -0.75518955 -384.72015 0 1000500 -384.72015 -384.72015 -0.027103359 0.081755984 -0.16558513 0.0025190718 -384.72015 0 1000600 -384.72015 -384.72015 -0.0065035621 -0.002969787 -0.01384893 -0.002691969 -384.72015 0 1000700 -384.72015 -384.72015 -0.00079375589 -0.00091299636 -0.0013675557 -0.00010071563 -384.72015 0 1000800 -384.72015 -384.72015 -5.4184863e-05 -0.00027534302 -0.00031041836 0.0004232068 -384.72015 0 1000900 -384.72015 -384.72015 -6.0134667e-06 -0.00010802333 8.5758803e-05 4.2241314e-06 -384.72015 0 1000953 -384.72015 -384.72015 5.8436024e-06 4.8740089e-06 5.3681039e-06 7.2886943e-06 -384.72015 0 Loop time of 0.875641 on 1 procs for 827 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 = -384.715096764 -384.720149301 -384.720149301 Force two-norm initial, final = 0.773349 7.94985e-09 Force max component initial, final = 0.729758 5.62554e-09 Final line search alpha, max atom move = 1 5.62554e-09 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7429 | 0.7429 | 0.7429 | 0.0 | 84.84 Neigh | 0.027934 | 0.027934 | 0.027934 | 0.0 | 3.19 Comm | 0.026061 | 0.026061 | 0.026061 | 0.0 | 2.98 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.10 Other | | 0.07772 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 53 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 : 1000953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000953 -384.6574 -384.6574 309.45294 -44.659226 53.611993 919.40606 -384.6574 0 1001000 -384.66177 -384.66177 5.1137809 -44.892757 4.1444357 56.089664 -384.66177 0 1001100 -384.66188 -384.66188 3.914079 9.2560946 -2.0447153 4.5308576 -384.66188 0 1001200 -384.66189 -384.66189 -4.9545458 -6.5677789 -4.8327738 -3.4630848 -384.66189 0 1001300 -384.66189 -384.66189 1.8130254 1.9843703 2.0996069 1.3550989 -384.66189 0 1001400 -384.66189 -384.66189 -0.35678654 -0.25524877 -0.45735012 -0.35776074 -384.66189 0 1001500 -384.66189 -384.66189 -0.0015270491 -0.0042752111 0.0030301326 -0.0033360687 -384.66189 0 1001600 -384.66189 -384.66189 0.00013054809 4.3557461e-05 0.00019909486 0.00014899196 -384.66189 0 1001616 -384.66189 -384.66189 7.4673254e-05 8.6685278e-05 6.4918942e-05 7.2415542e-05 -384.66189 0 Loop time of 0.705233 on 1 procs for 663 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 = -384.657395673 -384.661893041 -384.661893041 Force two-norm initial, final = 0.749988 1.16519e-07 Force max component initial, final = 0.709984 6.69768e-08 Final line search alpha, max atom move = 1 6.69768e-08 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5816 | 0.5816 | 0.5816 | 0.0 | 82.47 Neigh | 0.040718 | 0.040718 | 0.040718 | 0.0 | 5.77 Comm | 0.021787 | 0.021787 | 0.021787 | 0.0 | 3.09 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.09 Other | | 0.0603 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4510 ave 4510 max 4510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 78 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 : 1001616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001616 -384.66192 -384.66192 -0.16919173 -0.072577743 0.072322905 -0.50732036 -384.66192 0 1001700 -384.66192 -384.66192 -0.00085176376 0.0008577882 -0.0016034162 -0.0018096633 -384.66192 0 1001800 -384.66192 -384.66192 -3.7977378e-05 -4.6532537e-05 5.2269019e-05 -0.00011966862 -384.66192 0 1001900 -384.66192 -384.66192 -1.8516243e-05 -6.4413752e-06 -7.0513074e-06 -4.2056046e-05 -384.66192 0 1002000 -384.66192 -384.66192 1.3096485e-08 2.1114077e-07 -5.1442833e-08 -1.2040848e-07 -384.66192 0 1002100 -384.66192 -384.66192 3.6616104e-08 -3.3387628e-08 7.0762044e-08 7.2473895e-08 -384.66192 0 1002119 -384.66192 -384.66192 -1.6792222e-09 -2.7250548e-10 2.7871354e-09 -7.5522966e-09 -384.66192 0 Loop time of 0.508668 on 1 procs for 503 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.661918266 -384.661918267 -384.661918267 Force two-norm initial, final = 0.000411484 1.82287e-11 Force max component initial, final = 0.000391906 5.83416e-12 Final line search alpha, max atom move = 1 5.83416e-12 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44732 | 0.44732 | 0.44732 | 0.0 | 87.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014362 | 0.014362 | 0.014362 | 0.0 | 2.82 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.10 Other | | 0.04638 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 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 : 1002119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002119 -384.6071 -384.6071 275.49316 -60.891004 44.875992 842.49449 -384.6071 0 1002200 -384.61071 -384.61071 13.842024 49.856429 23.339137 -31.669494 -384.61071 0 1002300 -384.61073 -384.61073 -0.027436742 0.51673928 -0.025867391 -0.57318212 -384.61073 0 1002400 -384.61073 -384.61073 0.86077577 1.096502 1.1128542 0.3729711 -384.61073 0 1002500 -384.61073 -384.61073 0.05835893 0.035842466 -0.00050033832 0.13973466 -384.61073 0 1002600 -384.61073 -384.61073 0.0001884852 -0.0022610606 0.0035334221 -0.00070690596 -384.61073 0 1002700 -384.61073 -384.61073 7.1711533e-05 0.00048950099 0.00044982291 -0.0007241893 -384.61073 0 1002800 -384.61073 -384.61073 7.9898957e-06 -3.538575e-06 1.7348172e-05 1.016009e-05 -384.61073 0 1002900 -384.61073 -384.61073 4.4449696e-08 -4.6814814e-08 1.3056417e-07 4.9599733e-08 -384.61073 0 1002932 -384.61073 -384.61073 -9.3994292e-09 -9.211734e-09 -4.3072009e-09 -1.4679353e-08 -384.61073 0 Loop time of 0.840395 on 1 procs for 813 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 = -384.607099073 -384.610728128 -384.610728128 Force two-norm initial, final = 0.686441 1.59378e-11 Force max component initial, final = 0.650828 1.13386e-11 Final line search alpha, max atom move = 1 1.13386e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70041 | 0.70041 | 0.70041 | 0.0 | 83.34 Neigh | 0.042335 | 0.042335 | 0.042335 | 0.0 | 5.04 Comm | 0.025628 | 0.025628 | 0.025628 | 0.0 | 3.05 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.09 Other | | 0.07111 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 90 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002932 -384.56403 -384.56403 213.61815 -88.896686 18.581462 711.16966 -384.56403 0 1003000 -384.56657 -384.56657 7.1058461 2.0422539 8.252447 11.022837 -384.56657 0 1003100 -384.56659 -384.56659 -13.995431 0.12913572 -22.180742 -19.934686 -384.56659 0 1003200 -384.56659 -384.56659 0.25248487 0.50897666 0.65284856 -0.40437061 -384.56659 0 1003300 -384.56659 -384.56659 -0.027643957 0.11195868 -0.25825112 0.063360567 -384.56659 0 1003400 -384.56659 -384.56659 -0.160187 -0.37767004 -0.17011916 0.067228206 -384.56659 0 1003500 -384.56659 -384.56659 -0.15174396 -0.16201229 -0.38684235 0.093622746 -384.56659 0 1003600 -384.56659 -384.56659 -0.10732868 0.18633991 -0.21391692 -0.29440902 -384.56659 0 1003700 -384.56659 -384.56659 -0.081508677 -0.06173051 -0.059639609 -0.12315591 -384.56659 0 1003800 -384.56659 -384.56659 -0.014894211 -0.045418948 0.024621081 -0.023884765 -384.56659 0 1003900 -384.56659 -384.56659 -0.0024454924 -0.0043187853 -0.0023188833 -0.00069880864 -384.56659 0 1004000 -384.56659 -384.56659 0.00016512491 -3.8499367e-07 0.00057011139 -7.4351669e-05 -384.56659 0 1004100 -384.56659 -384.56659 7.0725803e-07 2.1202938e-06 3.1441338e-06 -3.1426535e-06 -384.56659 0 1004200 -384.56659 -384.56659 2.7800967e-07 2.707149e-07 3.0715822e-07 2.5615589e-07 -384.56659 0 1004268 -384.56659 -384.56659 1.6116011e-09 3.4616633e-09 2.9491714e-09 -1.5760313e-09 -384.56659 0 Loop time of 1.3687 on 1 procs for 1336 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 = -384.564029357 -384.566594455 -384.566594455 Force two-norm initial, final = 0.581455 5.07372e-12 Force max component initial, final = 0.549564 2.67612e-12 Final line search alpha, max atom move = 1 2.67612e-12 Iterations, force evaluations = 1336 2672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.17 | 1.17 | 1.17 | 0.0 | 85.48 Neigh | 0.037325 | 0.037325 | 0.037325 | 0.0 | 2.73 Comm | 0.040055 | 0.040055 | 0.040055 | 0.0 | 2.93 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.02 Modify | 0.0013146 | 0.0013146 | 0.0013146 | 0.0 | 0.10 Other | | 0.1198 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004268 -384.52724 -384.52724 160.7716 -90.006717 -1.0424396 573.36394 -384.52724 0 1004300 -384.52882 -384.52882 -59.717597 -18.023662 -78.126135 -83.002995 -384.52882 0 1004400 -384.52888 -384.52888 -11.200865 -1.4377718 -1.3587383 -30.806085 -384.52888 0 1004500 -384.52891 -384.52891 -3.3679258 0.163028 0.19563889 -10.462444 -384.52891 0 1004600 -384.52891 -384.52891 -0.77734528 0.15032938 0.13813591 -2.6205011 -384.52891 0 1004700 -384.52891 -384.52891 0.22781085 0.19699887 -0.048243339 0.53467701 -384.52891 0 1004800 -384.52891 -384.52891 -0.42681091 -0.25717436 -0.14344038 -0.87981798 -384.52891 0 1004900 -384.52891 -384.52891 -0.019662139 -0.036715868 0.0065198937 -0.028790442 -384.52891 0 1005000 -384.52891 -384.52891 -0.0018710784 -0.010416964 -0.0084627273 0.013266456 -384.52891 0 1005100 -384.52891 -384.52891 -5.3556863e-05 -3.1683376e-05 -0.00065843657 0.00052944935 -384.52891 0 1005200 -384.52891 -384.52891 3.0938108e-06 -2.1161027e-06 -1.6770784e-06 1.3074614e-05 -384.52891 0 1005300 -384.52891 -384.52891 2.2279931e-06 2.2704079e-06 3.0102136e-06 1.4033579e-06 -384.52891 0 1005400 -384.52891 -384.52891 4.5656385e-09 3.2355892e-08 1.04504e-08 -2.9109376e-08 -384.52891 0 1005439 -384.52891 -384.52891 4.3918097e-09 1.2926846e-08 5.2809092e-10 -2.7950759e-10 -384.52891 0 Loop time of 1.30228 on 1 procs for 1171 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 = -384.527238652 -384.528912265 -384.528912265 Force two-norm initial, final = 0.470849 1.00852e-11 Force max component initial, final = 0.443185 9.9951e-12 Final line search alpha, max atom move = 1 9.9951e-12 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0234 | 1.0234 | 1.0234 | 0.0 | 78.59 Neigh | 0.12961 | 0.12961 | 0.12961 | 0.0 | 9.95 Comm | 0.042535 | 0.042535 | 0.042535 | 0.0 | 3.27 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.02 Modify | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 0.09 Other | | 0.1053 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 270 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005439 -384.4967 -384.4967 119.7577 -67.285658 -13.614726 440.17349 -384.4967 0 1005500 -384.49771 -384.49771 -0.044038986 -10.510655 -8.6631727 19.04171 -384.49771 0 1005600 -384.49772 -384.49772 2.2275403 -0.4396364 -0.003476989 7.1257343 -384.49772 0 1005700 -384.49773 -384.49773 0.95561394 0.25190788 0.43397225 2.1809617 -384.49773 0 1005800 -384.49773 -384.49773 0.050170471 -0.11360147 -0.19742074 0.46153362 -384.49773 0 1005900 -384.49773 -384.49773 0.0017181153 -0.011507712 -0.0039975465 0.020659605 -384.49773 0 1006000 -384.49773 -384.49773 -0.0011886883 -0.0024596491 -0.0002065527 -0.00089986305 -384.49773 0 1006100 -384.49773 -384.49773 -1.2953995e-05 -2.204279e-05 2.7342158e-07 -1.7092616e-05 -384.49773 0 1006200 -384.49773 -384.49773 -3.6321327e-07 9.2076014e-07 2.5592525e-08 -2.0359925e-06 -384.49773 0 1006272 -384.49773 -384.49773 5.3345556e-09 1.5050243e-09 9.9990629e-09 4.4995797e-09 -384.49773 0 Loop time of 0.89826 on 1 procs for 833 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 = -384.496700655 -384.497726791 -384.497726791 Force two-norm initial, final = 0.36207 1.02027e-11 Force max component initial, final = 0.340304 7.73161e-12 Final line search alpha, max atom move = 1 7.73161e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74073 | 0.74073 | 0.74073 | 0.0 | 82.46 Neigh | 0.052337 | 0.052337 | 0.052337 | 0.0 | 5.83 Comm | 0.028172 | 0.028172 | 0.028172 | 0.0 | 3.14 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.09 Other | | 0.07604 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 108 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006272 -384.47328 -384.47328 85.826545 -39.234568 -15.351428 312.06563 -384.47328 0 1006300 -384.47377 -384.47377 -4.5119928 -7.4048433 -11.613547 5.482412 -384.47377 0 1006400 -384.4738 -384.4738 -6.7222235 -9.1366029 -8.5774359 -2.4526318 -384.4738 0 1006500 -384.4738 -384.4738 0.23155396 0.022921376 -0.13920273 0.81094322 -384.4738 0 1006600 -384.4738 -384.4738 0.058329711 0.045006416 -0.024836723 0.15481944 -384.4738 0 1006700 -384.4738 -384.4738 0.064187986 0.06817643 0.06387131 0.06051622 -384.4738 0 1006800 -384.4738 -384.4738 -0.0064554554 -0.0047296606 -0.01088856 -0.0037481459 -384.4738 0 1006900 -384.4738 -384.4738 -0.00037361305 -0.00020452336 -0.00034139624 -0.00057491954 -384.4738 0 1007000 -384.4738 -384.4738 0.00039315669 0.00029177928 0.00043481189 0.0004528789 -384.4738 0 1007100 -384.4738 -384.4738 2.8806805e-07 -4.3667971e-07 2.2913345e-07 1.0717504e-06 -384.4738 0 1007190 -384.4738 -384.4738 -9.2865395e-07 -2.267389e-06 -8.0497223e-07 2.863994e-07 -384.4738 0 Loop time of 0.981675 on 1 procs for 918 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 = -384.473276215 -384.473803284 -384.473803284 Force two-norm initial, final = 0.256477 1.87753e-09 Force max component initial, final = 0.241302 1.7535e-09 Final line search alpha, max atom move = 1 1.7535e-09 Iterations, force evaluations = 918 1835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80798 | 0.80798 | 0.80798 | 0.0 | 82.31 Neigh | 0.059481 | 0.059481 | 0.059481 | 0.0 | 6.06 Comm | 0.030445 | 0.030445 | 0.030445 | 0.0 | 3.10 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.09 Other | | 0.08273 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 130 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007190 -384.45812 -384.45812 52.116861 -19.4487 -13.396754 189.19604 -384.45812 0 1007200 -384.45829 -384.45829 10.615833 14.916563 26.885053 -9.954117 -384.45829 0 1007300 -384.45832 -384.45832 -1.2172075 -1.813935 -1.9094201 0.071732707 -384.45832 0 1007400 -384.45832 -384.45832 0.28630049 -0.0072344559 1.3783354 -0.51219946 -384.45832 0 1007500 -384.45832 -384.45832 -0.064437345 -0.15130199 -0.080648726 0.038638675 -384.45832 0 1007600 -384.45832 -384.45832 -0.0010939243 0.0034836493 0.00017258966 -0.0069380117 -384.45832 0 1007700 -384.45832 -384.45832 0.005766148 -0.00083855311 0.0055469539 0.012590043 -384.45832 0 1007800 -384.45832 -384.45832 -0.0022160011 -0.0031566423 0.00065733194 -0.0041486929 -384.45832 0 1007900 -384.45832 -384.45832 0.00013946526 0.00019381112 9.9616571e-05 0.00012496808 -384.45832 0 1008000 -384.45832 -384.45832 -4.962256e-08 -5.0053796e-07 -2.9530672e-08 3.8120096e-07 -384.45832 0 1008100 -384.45832 -384.45832 -1.5974653e-09 -1.6978646e-09 -1.5136757e-09 -1.5808555e-09 -384.45832 0 1008144 -384.45832 -384.45832 9.2948411e-10 5.3267253e-09 -4.1950473e-09 1.6567744e-09 -384.45832 0 Loop time of 0.956658 on 1 procs for 954 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.458116057 -384.458316126 -384.458316126 Force two-norm initial, final = 0.155442 5.47796e-12 Force max component initial, final = 0.14631 4.11961e-12 Final line search alpha, max atom move = 1 4.11961e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83193 | 0.83193 | 0.83193 | 0.0 | 86.96 Neigh | 0.011027 | 0.011027 | 0.011027 | 0.0 | 1.15 Comm | 0.027516 | 0.027516 | 0.027516 | 0.0 | 2.88 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.10 Other | | 0.08506 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 1008144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008144 -384.45226 -384.45226 18.266026 -1.0664786 -16.274539 72.139096 -384.45226 0 1008200 -384.45229 -384.45229 5.058894 11.68494 6.8581915 -3.3664495 -384.45229 0 1008300 -384.45229 -384.45229 0.97059278 1.3194137 0.4150432 1.1773214 -384.45229 0 1008400 -384.45229 -384.45229 -0.033671036 -0.11294302 -0.17260284 0.18453276 -384.45229 0 1008500 -384.45229 -384.45229 0.0043518618 -0.019862385 -0.0024415201 0.03535949 -384.45229 0 1008600 -384.45229 -384.45229 0.00078161728 0.00065565017 0.0011400671 0.00054913456 -384.45229 0 1008700 -384.45229 -384.45229 -3.3053986e-06 -0.00042772177 0.00058653626 -0.00016873069 -384.45229 0 1008800 -384.45229 -384.45229 -7.2026363e-06 9.5443606e-05 -2.4812892e-05 -9.2238622e-05 -384.45229 0 1008900 -384.45229 -384.45229 8.6278777e-08 3.7950386e-06 -1.2107204e-05 8.5710017e-06 -384.45229 0 1008934 -384.45229 -384.45229 -3.9857303e-09 -2.9852561e-09 4.6850528e-09 -1.3656988e-08 -384.45229 0 Loop time of 0.779718 on 1 procs for 790 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 = -384.452260225 -384.452294004 -384.452294004 Force two-norm initial, final = 0.0606627 3.35626e-11 Force max component initial, final = 0.0557903 1.05618e-11 Final line search alpha, max atom move = 1 1.05618e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67948 | 0.67948 | 0.67948 | 0.0 | 87.14 Neigh | 0.0079262 | 0.0079262 | 0.0079262 | 0.0 | 1.02 Comm | 0.022553 | 0.022553 | 0.022553 | 0.0 | 2.89 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.10 Other | | 0.06883 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 1008934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008934 -384.45611 -384.45611 -13.384187 26.797539 -16.463392 -50.486707 -384.45611 0 1009000 -384.45613 -384.45613 0.32621367 0.34274214 0.74076925 -0.10487038 -384.45613 0 1009100 -384.45613 -384.45613 0.17320806 0.15196754 -0.086801206 0.45445786 -384.45613 0 1009200 -384.45613 -384.45613 0.032142961 0.021229625 -0.030826235 0.10602549 -384.45613 0 1009300 -384.45613 -384.45613 0.0088504477 0.0065564189 0.0072576763 0.012737248 -384.45613 0 1009400 -384.45613 -384.45613 5.3778942e-06 3.6297158e-07 1.3410236e-05 2.3604751e-06 -384.45613 0 1009500 -384.45613 -384.45613 1.2187215e-09 -3.9808686e-09 2.30443e-09 5.332603e-09 -384.45613 0 1009525 -384.45613 -384.45613 -3.1952993e-09 -5.1544722e-09 -8.6208487e-09 4.189423e-09 -384.45613 0 Loop time of 0.638397 on 1 procs for 591 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 = -384.456109535 -384.456129068 -384.456129068 Force two-norm initial, final = 0.0484409 9.75323e-12 Force max component initial, final = 0.0390459 6.66732e-12 Final line search alpha, max atom move = 1 6.66732e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5582 | 0.5582 | 0.5582 | 0.0 | 87.44 Neigh | 0.0034795 | 0.0034795 | 0.0034795 | 0.0 | 0.55 Comm | 0.017855 | 0.017855 | 0.017855 | 0.0 | 2.80 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.10 Other | | 0.05811 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009525 -384.46933 -384.46933 -50.992976 39.78501 -16.883904 -175.88003 -384.46933 0 1009600 -384.4695 -384.4695 3.3210834 0.46936504 -0.75051992 10.244405 -384.4695 0 1009700 -384.4695 -384.4695 0.82290796 0.12216626 -0.16378438 2.510342 -384.4695 0 1009800 -384.4695 -384.4695 -0.095441695 -0.33268248 0.056263203 -0.009905809 -384.4695 0 1009900 -384.4695 -384.4695 0.078074883 0.12076133 0.070323162 0.043140155 -384.4695 0 1010000 -384.4695 -384.4695 0.02085899 0.031295728 0.028811617 0.0024696243 -384.4695 0 1010100 -384.4695 -384.4695 0.031226463 0.014104241 0.02895146 0.050623689 -384.4695 0 1010200 -384.4695 -384.4695 0.0416083 0.037325242 0.11482678 -0.027327122 -384.4695 0 1010300 -384.4695 -384.4695 -0.00045190817 0.0021758314 0.0033581912 -0.0068897472 -384.4695 0 1010400 -384.4695 -384.4695 -1.3220843e-06 -1.2285309e-06 -2.3946761e-06 -3.430458e-07 -384.4695 0 1010500 -384.4695 -384.4695 -1.3652706e-07 -1.5104248e-07 -1.0652547e-07 -1.5201322e-07 -384.4695 0 1010565 -384.4695 -384.4695 1.059147e-08 1.7175919e-08 1.2808842e-08 1.7896485e-09 -384.4695 0 Loop time of 1.13458 on 1 procs for 1040 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 = -384.469329796 -384.469501465 -384.469501465 Force two-norm initial, final = 0.14679 1.66876e-11 Force max component initial, final = 0.136022 1.3282e-11 Final line search alpha, max atom move = 1 1.3282e-11 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96233 | 0.96233 | 0.96233 | 0.0 | 84.82 Neigh | 0.03823 | 0.03823 | 0.03823 | 0.0 | 3.37 Comm | 0.033416 | 0.033416 | 0.033416 | 0.0 | 2.95 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 0.09 Other | | 0.09936 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 77 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010565 -384.49105 -384.49105 -97.672008 38.655771 -17.843038 -313.82876 -384.49105 0 1010600 -384.49152 -384.49152 5.1768605 9.5729021 45.825358 -39.867679 -384.49152 0 1010700 -384.49155 -384.49155 3.59015 1.7518139 0.40094824 8.6176877 -384.49155 0 1010800 -384.49155 -384.49155 1.3761 0.10550898 -0.72555642 4.7483474 -384.49155 0 1010900 -384.49155 -384.49155 0.19122407 -0.19692356 -0.15426911 0.92486488 -384.49155 0 1011000 -384.49155 -384.49155 -0.12372829 -0.10598286 -0.11956955 -0.14563246 -384.49155 0 1011100 -384.49155 -384.49155 0.00084662301 -0.0086771032 -0.0054071439 0.016624116 -384.49155 0 1011200 -384.49155 -384.49155 0.0037607733 0.0024102793 -0.0032297725 0.012101813 -384.49155 0 1011300 -384.49155 -384.49155 -0.00034357221 -0.0020736012 -0.0020126782 0.0030555627 -384.49155 0 1011400 -384.49155 -384.49155 -2.8473249e-06 -3.4078094e-06 -2.1185272e-06 -3.0156382e-06 -384.49155 0 1011426 -384.49155 -384.49155 -2.8283976e-07 -1.9459008e-07 -2.2410446e-07 -4.2982474e-07 -384.49155 0 Loop time of 0.932041 on 1 procs for 861 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 = -384.491047303 -384.491554128 -384.491554128 Force two-norm initial, final = 0.255973 4.75925e-10 Force max component initial, final = 0.242693 3.32412e-10 Final line search alpha, max atom move = 1 3.32412e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78116 | 0.78116 | 0.78116 | 0.0 | 83.81 Neigh | 0.042122 | 0.042122 | 0.042122 | 0.0 | 4.52 Comm | 0.027869 | 0.027869 | 0.027869 | 0.0 | 2.99 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.09 Other | | 0.07985 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011426 -384.52035 -384.52035 -136.54264 50.837177 -13.042116 -447.42299 -384.52035 0 1011500 -384.52139 -384.52139 48.301941 55.686511 31.947857 57.271455 -384.52139 0 1011600 -384.5214 -384.5214 0.1924662 -0.15776503 0.11109249 0.62407114 -384.5214 0 1011700 -384.5214 -384.5214 0.21022186 -0.86544958 0.47360917 1.022506 -384.5214 0 1011800 -384.5214 -384.5214 -0.022515062 0.12243252 0.035651099 -0.22562881 -384.5214 0 1011900 -384.5214 -384.5214 0.00030583675 0.00073848171 -0.00021310201 0.00039213056 -384.5214 0 1012000 -384.5214 -384.5214 1.0621763e-08 -7.4210477e-08 4.8882816e-07 -3.8275239e-07 -384.5214 0 1012100 -384.5214 -384.5214 4.9353802e-09 9.6062402e-09 6.2321531e-09 -1.0322526e-09 -384.5214 0 1012128 -384.5214 -384.5214 3.4014601e-09 -6.1219007e-09 1.3922798e-08 2.4034828e-09 -384.5214 0 Loop time of 0.776028 on 1 procs for 702 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 = -384.520352965 -384.521398252 -384.521398252 Force two-norm initial, final = 0.363307 1.35077e-11 Force max component initial, final = 0.345966 1.07638e-11 Final line search alpha, max atom move = 1 1.07638e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63973 | 0.63973 | 0.63973 | 0.0 | 82.44 Neigh | 0.045661 | 0.045661 | 0.045661 | 0.0 | 5.88 Comm | 0.023634 | 0.023634 | 0.023634 | 0.0 | 3.05 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.10 Other | | 0.06612 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 86 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012128 -384.55689 -384.55689 -174.15771 70.819998 -13.923254 -579.36989 -384.55689 0 1012200 -384.55857 -384.55857 3.4832339 14.739924 -6.5435379 2.2533152 -384.55857 0 1012300 -384.55861 -384.55861 -2.5027248 -3.2227034 -3.6208158 -0.66465516 -384.55861 0 1012400 -384.55861 -384.55861 -2.6301193 -3.1812913 -3.7055455 -1.0035212 -384.55861 0 1012500 -384.55861 -384.55861 -0.2499659 -0.60872685 -0.15466765 0.013496804 -384.55861 0 1012600 -384.55861 -384.55861 0.13960811 0.14883992 0.39764925 -0.12766485 -384.55861 0 1012700 -384.55861 -384.55861 0.05250068 0.15281376 0.02864901 -0.023960735 -384.55861 0 1012800 -384.55861 -384.55861 0.16872371 0.19236457 -0.032097563 0.34590414 -384.55861 0 1012900 -384.55861 -384.55861 -0.0059018326 -0.030202126 -0.0039818298 0.016478458 -384.55861 0 1013000 -384.55861 -384.55861 -0.039951902 -0.029248187 -0.051122933 -0.039484586 -384.55861 0 1013100 -384.55861 -384.55861 -0.022013558 -0.025654887 -0.019414596 -0.020971192 -384.55861 0 1013200 -384.55861 -384.55861 -0.0020116736 0.0058662853 -0.007158927 -0.0047423792 -384.55861 0 1013300 -384.55861 -384.55861 -9.1025437e-05 -6.9271916e-05 -0.00010912068 -9.4683713e-05 -384.55861 0 1013400 -384.55861 -384.55861 -8.2700817e-09 -2.1845009e-08 -3.0945337e-08 2.7980101e-08 -384.55861 0 1013461 -384.55861 -384.55861 5.4299412e-09 -5.1046557e-09 7.4162541e-09 1.3978225e-08 -384.55861 0 Loop time of 1.39914 on 1 procs for 1333 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 = -384.556886509 -384.558611674 -384.558611674 Force two-norm initial, final = 0.470132 1.29371e-11 Force max component initial, final = 0.447906 1.08076e-11 Final line search alpha, max atom move = 1 1.08076e-11 Iterations, force evaluations = 1333 2666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1737 | 1.1737 | 1.1737 | 0.0 | 83.89 Neigh | 0.062588 | 0.062588 | 0.062588 | 0.0 | 4.47 Comm | 0.042098 | 0.042098 | 0.042098 | 0.0 | 3.01 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.02 Modify | 0.0012496 | 0.0012496 | 0.0012496 | 0.0 | 0.09 Other | | 0.1193 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 136 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013461 -384.60085 -384.60085 -219.72778 71.023837 -27.60922 -702.59796 -384.60085 0 1013500 -384.60319 -384.60319 -143.68606 -118.59092 -162.65571 -149.81153 -384.60319 0 1013600 -384.60338 -384.60338 -0.80912105 5.3614533 -7.112119 -0.67669737 -384.60338 0 1013700 -384.60338 -384.60338 2.0332874 1.1977126 2.8007845 2.1013652 -384.60338 0 1013800 -384.60338 -384.60338 -0.096784324 -0.090254138 -0.0015355681 -0.19856327 -384.60338 0 1013900 -384.60338 -384.60338 0.00010045382 -3.8194767e-05 -4.9201481e-06 0.00034447639 -384.60338 0 1014000 -384.60338 -384.60338 3.5676311e-05 5.9133055e-05 1.255342e-05 3.5342459e-05 -384.60338 0 1014100 -384.60338 -384.60338 4.7166606e-07 3.3506504e-07 5.2758242e-07 5.5235071e-07 -384.60338 0 1014152 -384.60338 -384.60338 -2.1817993e-08 -2.7729385e-08 -1.618633e-08 -2.1538264e-08 -384.60338 0 Loop time of 0.788816 on 1 procs for 691 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 = -384.600846361 -384.603381799 -384.603381799 Force two-norm initial, final = 0.569106 3.11955e-11 Force max component initial, final = 0.543045 2.1423e-11 Final line search alpha, max atom move = 1 2.1423e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64109 | 0.64109 | 0.64109 | 0.0 | 81.27 Neigh | 0.056317 | 0.056317 | 0.056317 | 0.0 | 7.14 Comm | 0.024426 | 0.024426 | 0.024426 | 0.0 | 3.10 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.08 Other | | 0.06618 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 118 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014152 -384.65289 -384.65289 -269.326 47.587434 -44.46151 -811.10391 -384.65289 0 1014200 -384.65623 -384.65623 -33.306803 -10.460488 -17.210807 -72.249116 -384.65623 0 1014300 -384.65642 -384.65642 10.39746 22.51774 -8.737696 17.412336 -384.65642 0 1014400 -384.65642 -384.65642 3.9317875 5.8042223 6.3080969 -0.31695669 -384.65642 0 1014500 -384.65642 -384.65642 1.5832074 2.2947971 2.0041673 0.45065764 -384.65642 0 1014600 -384.65642 -384.65642 -0.093535398 0.30463178 -0.78967083 0.20443286 -384.65642 0 1014693 -384.65642 -384.65642 0.0082042441 0.0070259077 0.0080343699 0.0095524547 -384.65642 0 Loop time of 0.608936 on 1 procs for 541 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 = -384.652890501 -384.656421941 -384.656421941 Force two-norm initial, final = 0.656527 1.45511e-05 Force max component initial, final = 0.626728 7.38196e-06 Final line search alpha, max atom move = 1 7.38196e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48216 | 0.48216 | 0.48216 | 0.0 | 79.18 Neigh | 0.058395 | 0.058395 | 0.058395 | 0.0 | 9.59 Comm | 0.019404 | 0.019404 | 0.019404 | 0.0 | 3.19 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.09 Other | | 0.04835 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 118 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014693 -384.71361 -384.71361 -310.85996 16.656898 -56.414788 -892.82199 -384.71361 0 1014700 -384.71672 -384.71672 -72.869192 -74.485038 -160.33405 16.211514 -384.71672 0 1014800 -384.7179 -384.7179 -38.041197 -51.161798 -55.260542 -7.7012506 -384.7179 0 1014900 -384.718 -384.718 -11.759782 -20.0936 -18.984619 3.798873 -384.718 0 1015000 -384.71802 -384.71802 -5.1923341 -8.203316 -8.3100102 0.93632387 -384.71802 0 1015100 -384.71802 -384.71802 0.38273234 -0.18190212 0.7502675 0.57983165 -384.71802 0 1015200 -384.71802 -384.71802 -0.1226753 -0.34574001 -0.12887942 0.10659355 -384.71802 0 1015300 -384.71802 -384.71802 -0.01320116 -0.020790186 -0.035860574 0.017047279 -384.71802 0 1015400 -384.71802 -384.71802 -0.020689332 0.080738245 0.050144722 -0.19295096 -384.71802 0 1015415 -384.71802 -384.71802 0.0054278892 0.021776851 -0.010134984 0.0046418011 -384.71802 0 Loop time of 0.871746 on 1 procs for 722 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 = -384.71361063 -384.718018344 -384.718018344 Force two-norm initial, final = 0.723364 2.02623e-05 Force max component initial, final = 0.689629 1.68115e-05 Final line search alpha, max atom move = 1 1.68115e-05 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62678 | 0.62678 | 0.62678 | 0.0 | 71.90 Neigh | 0.15076 | 0.15076 | 0.15076 | 0.0 | 17.29 Comm | 0.030555 | 0.030555 | 0.030555 | 0.0 | 3.51 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.08 Other | | 0.06282 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 303 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015415 -384.78209 -384.78209 -318.08915 12.20155 -39.420628 -927.04838 -384.78209 0 1015500 -384.78698 -384.78698 -5.7120851 -14.047682 5.9256169 -9.0141906 -384.78698 0 1015600 -384.78704 -384.78704 -7.2808651 -5.0199217 -13.467347 -3.355327 -384.78704 0 1015700 -384.78705 -384.78705 -0.48876806 -1.5035356 -0.10686202 0.1440934 -384.78705 0 1015800 -384.78705 -384.78705 -0.40617207 -0.1909306 -0.72951117 -0.29807445 -384.78705 0 1015900 -384.78705 -384.78705 -0.22258855 0.0097784587 -0.56847156 -0.10907256 -384.78705 0 1016000 -384.78705 -384.78705 -0.13885986 -0.28811742 -0.051353767 -0.077108398 -384.78705 0 1016100 -384.78705 -384.78705 -0.11012792 -0.063041299 -0.21885613 -0.048486325 -384.78705 0 1016200 -384.78705 -384.78705 -0.00048655288 0.0013140309 0.00084827314 -0.0036219627 -384.78705 0 1016300 -384.78705 -384.78705 -0.00042513338 -0.00011534381 -0.0003066952 -0.00085336112 -384.78705 0 1016400 -384.78705 -384.78705 -0.00020899791 -0.00024185022 -0.00013424662 -0.00025089689 -384.78705 0 1016406 -384.78705 -384.78705 -2.8910101e-05 -4.3698824e-05 -2.2086183e-05 -2.0945295e-05 -384.78705 0 Loop time of 1.05031 on 1 procs for 991 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 = -384.782087929 -384.787045921 -384.787045921 Force two-norm initial, final = 0.752628 4.44405e-08 Force max component initial, final = 0.715789 3.37215e-08 Final line search alpha, max atom move = 1 3.37215e-08 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88391 | 0.88391 | 0.88391 | 0.0 | 84.16 Neigh | 0.045302 | 0.045302 | 0.045302 | 0.0 | 4.31 Comm | 0.03115 | 0.03115 | 0.03115 | 0.0 | 2.97 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.09 Other | | 0.08879 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 Neighbor list builds = 93 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016406 -384.85556 -384.85556 -299.40602 17.494624 -2.452495 -913.26018 -384.85556 0 1016500 -384.86059 -384.86059 13.229239 -4.6025487 31.308014 12.982251 -384.86059 0 1016600 -384.86063 -384.86063 -2.1542264 1.773041 -4.4089823 -3.8267379 -384.86063 0 1016700 -384.86063 -384.86063 -0.40314918 -0.85409289 -0.21863893 -0.13671571 -384.86063 0 1016800 -384.86063 -384.86063 0.34231297 0.40970418 0.46426725 0.15296747 -384.86063 0 1016900 -384.86063 -384.86063 0.042351836 0.066743965 0.069358171 -0.009046627 -384.86063 0 1017000 -384.86063 -384.86063 0.033095979 -0.0035034059 0.074302754 0.028488588 -384.86063 0 1017100 -384.86063 -384.86063 0.017129652 0.00051302274 0.016520901 0.034355031 -384.86063 0 1017200 -384.86063 -384.86063 -0.0055391442 -0.0093440285 0.0014977528 -0.008771157 -384.86063 0 1017276 -384.86063 -384.86063 -1.4346149e-05 -2.9176736e-06 -2.2532291e-05 -1.7588481e-05 -384.86063 0 Loop time of 0.98832 on 1 procs for 870 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 = -384.855559957 -384.860626702 -384.860626702 Force two-norm initial, final = 0.743625 1.05581e-07 Force max component initial, final = 0.704873 2.80422e-08 Final line search alpha, max atom move = 1 2.80422e-08 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82469 | 0.82469 | 0.82469 | 0.0 | 83.44 Neigh | 0.048133 | 0.048133 | 0.048133 | 0.0 | 4.87 Comm | 0.02956 | 0.02956 | 0.02956 | 0.0 | 2.99 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.09 Other | | 0.08487 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017276 -384.92982 -384.92982 -263.49335 15.616764 49.127465 -855.22427 -384.92982 0 1017300 -384.9342 -384.9342 14.861566 15.329934 -79.221917 108.47668 -384.9342 0 1017400 -384.9346 -384.9346 24.519538 18.575566 27.63495 27.348099 -384.9346 0 1017500 -384.93461 -384.93461 -5.0547424 -0.32413947 -8.2808542 -6.5592335 -384.93461 0 1017600 -384.93461 -384.93461 0.31730095 1.2558873 0.62608355 -0.93006802 -384.93461 0 1017700 -384.93461 -384.93461 0.073493373 0.08393999 0.056326007 0.080214122 -384.93461 0 1017800 -384.93461 -384.93461 -0.00012196059 0.0010651751 -0.00044718109 -0.00098387578 -384.93461 0 1017900 -384.93461 -384.93461 -0.00069619729 -0.0023749732 -0.00040567715 0.0006920585 -384.93461 0 1018000 -384.93461 -384.93461 -1.9239412e-05 -1.9480886e-05 -1.9431651e-05 -1.88057e-05 -384.93461 0 1018030 -384.93461 -384.93461 -6.4215441e-07 -4.7079559e-06 9.405528e-07 1.8409398e-06 -384.93461 0 Loop time of 0.828796 on 1 procs for 754 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 = -384.929821027 -384.934606126 -384.934606126 Force two-norm initial, final = 0.700578 4.08743e-09 Force max component initial, final = 0.659855 3.6307e-09 Final line search alpha, max atom move = 1 3.6307e-09 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69185 | 0.69185 | 0.69185 | 0.0 | 83.48 Neigh | 0.040976 | 0.040976 | 0.040976 | 0.0 | 4.94 Comm | 0.024684 | 0.024684 | 0.024684 | 0.0 | 2.98 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.09 Other | | 0.07035 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 80 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 : 1018030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018030 -385.00011 -385.00011 -223.85458 -8.8672014 99.403662 -762.10021 -385.00011 0 1018100 -385.00412 -385.00412 -14.179061 -40.831662 -27.009072 25.30355 -385.00412 0 1018200 -385.00418 -385.00418 0.24794371 0.51786219 0.64043595 -0.41446703 -385.00418 0 1018300 -385.00418 -385.00418 0.10945912 0.032357045 0.13326362 0.16275671 -385.00418 0 1018400 -385.00418 -385.00418 -0.046454187 -0.3499204 0.032019286 0.17853856 -385.00418 0 1018500 -385.00418 -385.00418 -0.0084329864 -0.0084577653 -0.00016900334 -0.016672191 -385.00418 0 1018600 -385.00418 -385.00418 -0.0028842825 -0.0021557335 -0.006003403 -0.00049371096 -385.00418 0 1018700 -385.00418 -385.00418 -0.00017271453 -0.00034458159 -0.00064534028 0.00047177828 -385.00418 0 1018759 -385.00418 -385.00418 4.3265787e-08 1.6181285e-06 -1.4016855e-06 -8.6645634e-08 -385.00418 0 Loop time of 0.805309 on 1 procs for 729 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 = -385.000109585 -385.004178957 -385.004178957 Force two-norm initial, final = 0.630657 2.18822e-08 Force max component initial, final = 0.587837 4.15011e-09 Final line search alpha, max atom move = 1 4.15011e-09 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68349 | 0.68349 | 0.68349 | 0.0 | 84.87 Neigh | 0.027893 | 0.027893 | 0.027893 | 0.0 | 3.46 Comm | 0.023413 | 0.023413 | 0.023413 | 0.0 | 2.91 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.11 Other | | 0.06951 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018759 -385.06154 -385.06154 -182.31809 -52.618923 144.99572 -639.33107 -385.06154 0 1018800 -385.0644 -385.0644 40.122959 85.403189 -14.225018 49.190707 -385.0644 0 1018900 -385.06454 -385.06454 6.4292207 8.5920043 3.0653338 7.630324 -385.06454 0 1019000 -385.06454 -385.06454 0.56832288 0.0034775132 0.53083516 1.170656 -385.06454 0 1019100 -385.06455 -385.06455 0.29372013 0.31917226 0.016428053 0.54556009 -385.06455 0 1019200 -385.06455 -385.06455 -0.035004945 -0.17861434 -0.11418712 0.18778662 -385.06455 0 1019300 -385.06455 -385.06455 -0.0021306592 -0.0017082958 0.016098641 -0.020782323 -385.06455 0 1019400 -385.06455 -385.06455 -0.00013867961 -0.0015719229 0.0043038005 -0.0031479164 -385.06455 0 1019500 -385.06455 -385.06455 -2.341308e-06 -2.1942702e-05 -5.9591879e-07 1.5514696e-05 -385.06455 0 1019600 -385.06455 -385.06455 -7.2653494e-09 2.0639904e-08 4.2864046e-08 -8.5299998e-08 -385.06455 0 1019648 -385.06455 -385.06455 5.5534043e-09 1.0997779e-08 3.5354891e-09 2.1269445e-09 -385.06455 0 Loop time of 0.943445 on 1 procs for 889 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 = -385.061536801 -385.064545281 -385.064545281 Force two-norm initial, final = 0.54019 9.1964e-12 Force max component initial, final = 0.493025 8.47867e-12 Final line search alpha, max atom move = 1 8.47867e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79804 | 0.79804 | 0.79804 | 0.0 | 84.59 Neigh | 0.036071 | 0.036071 | 0.036071 | 0.0 | 3.82 Comm | 0.028214 | 0.028214 | 0.028214 | 0.0 | 2.99 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.09 Other | | 0.08012 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 Neighbor list builds = 70 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 : 1019648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019648 -385.1097 -385.1097 -138.52281 -107.86797 183.86875 -491.56919 -385.1097 0 1019700 -385.11156 -385.11156 -0.48822997 -12.535589 15.130869 -4.0599701 -385.11156 0 1019800 -385.11159 -385.11159 4.5749058 0.31635562 7.9886217 5.41974 -385.11159 0 1019900 -385.11159 -385.11159 -0.21732582 -1.2798964 1.2033475 -0.57542862 -385.11159 0 1020000 -385.11159 -385.11159 -0.02713147 -0.048506406 -0.081182763 0.048294759 -385.11159 0 1020100 -385.11159 -385.11159 0.054119249 0.11283607 0.01275654 0.036765139 -385.11159 0 1020200 -385.11159 -385.11159 0.0021988914 0.0092073487 -0.0019449228 -0.00066575156 -385.11159 0 1020300 -385.11159 -385.11159 0.00064931688 0.00095352453 0.00031585337 0.00067857273 -385.11159 0 1020356 -385.11159 -385.11159 1.6105844e-06 -4.8388026e-05 -0.00017860769 0.00023182746 -385.11159 0 Loop time of 0.734496 on 1 procs for 708 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 = -385.109704465 -385.111592601 -385.111592601 Force two-norm initial, final = 0.438247 2.32549e-07 Force max component initial, final = 0.379007 1.78784e-07 Final line search alpha, max atom move = 1 1.78784e-07 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62738 | 0.62738 | 0.62738 | 0.0 | 85.42 Neigh | 0.022784 | 0.022784 | 0.022784 | 0.0 | 3.10 Comm | 0.021395 | 0.021395 | 0.021395 | 0.0 | 2.91 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.09 Other | | 0.06214 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22494 ave 22494 max 22494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22494 Ave neighs/atom = 193.914 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 : 1020356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020356 -385.14173 -385.14173 -91.263558 -165.93534 213.56504 -321.42037 -385.14173 0 1020400 -385.14256 -385.14256 43.40395 35.076638 66.407208 28.728004 -385.14256 0 1020500 -385.14259 -385.14259 -1.9856596 -1.6055003 -3.0432032 -1.3082753 -385.14259 0 1020600 -385.14259 -385.14259 -0.54359236 -0.37913639 -0.53870621 -0.71293449 -385.14259 0 1020700 -385.14259 -385.14259 0.0053614624 0.047806323 -0.013994978 -0.017726958 -385.14259 0 1020800 -385.14259 -385.14259 0.099969285 0.20675423 0.13799482 -0.044841195 -385.14259 0 1020840 -385.14259 -385.14259 -0.0028415591 -0.058457688 -0.015105673 0.065038683 -385.14259 0 Loop time of 0.505497 on 1 procs for 484 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 = -385.141726817 -385.142592215 -385.142592215 Force two-norm initial, final = 0.338172 6.98444e-05 Force max component initial, final = 0.247787 5.01465e-05 Final line search alpha, max atom move = 1 5.01465e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43414 | 0.43414 | 0.43414 | 0.0 | 85.88 Neigh | 0.012748 | 0.012748 | 0.012748 | 0.0 | 2.52 Comm | 0.014564 | 0.014564 | 0.014564 | 0.0 | 2.88 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.09 Other | | 0.04349 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020840 -385.15668 -385.15668 -42.909165 -215.79682 236.42092 -149.3516 -385.15668 0 1020900 -385.15692 -385.15692 -1.0306144 0.59724003 0.093807863 -3.782891 -385.15692 0 1021000 -385.15693 -385.15693 0.4122778 0.9236953 0.032345732 0.28079236 -385.15693 0 1021100 -385.15693 -385.15693 -0.096004043 -0.16929407 -0.15768342 0.038965362 -385.15693 0 1021200 -385.15693 -385.15693 -8.1791054e-05 -0.010478169 -0.0052017855 0.015434581 -385.15693 0 1021300 -385.15693 -385.15693 0.0013378726 -0.0030164686 0.0099201448 -0.0028900586 -385.15693 0 1021400 -385.15693 -385.15693 0.00085988842 0.00063954012 0.0012096449 0.00073048025 -385.15693 0 1021466 -385.15693 -385.15693 0.00024473701 0.00017899704 0.00035671562 0.00019849837 -385.15693 0 Loop time of 0.634128 on 1 procs for 626 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 = -385.156676605 -385.156925453 -385.156925453 Force two-norm initial, final = 0.276398 4.20931e-07 Force max component initial, final = 0.182242 2.74867e-07 Final line search alpha, max atom move = 1 2.74867e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55276 | 0.55276 | 0.55276 | 0.0 | 87.17 Neigh | 0.007024 | 0.007024 | 0.007024 | 0.0 | 1.11 Comm | 0.017817 | 0.017817 | 0.017817 | 0.0 | 2.81 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.09 Other | | 0.05581 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 1021466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021466 -385.15612 -385.15612 0.97582866 -251.60282 249.15101 5.379302 -385.15612 0 1021500 -385.15619 -385.15619 -3.2408398 -8.0861559 -5.6039617 3.9675982 -385.15619 0 1021600 -385.15619 -385.15619 0.28961778 0.16422589 0.42254771 0.28207973 -385.15619 0 1021700 -385.15619 -385.15619 0.058323388 0.12518639 0.010499066 0.039284711 -385.15619 0 1021711 -385.15619 -385.15619 -0.064057291 -0.09968841 -0.012874785 -0.079608677 -385.15619 0 Loop time of 0.250989 on 1 procs for 245 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 = -385.156115098 -385.156189749 -385.156189749 Force two-norm initial, final = 0.273225 0.000115747 Force max component initial, final = 0.193936 7.68657e-05 Final line search alpha, max atom move = 1 7.68657e-05 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2199 | 0.2199 | 0.2199 | 0.0 | 87.61 Neigh | 0.001708 | 0.001708 | 0.001708 | 0.0 | 0.68 Comm | 0.0069354 | 0.0069354 | 0.0069354 | 0.0 | 2.76 Output | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.02 Modify | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.10 Other | | 0.02213 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 1021711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021711 -385.14343 -385.14343 30.773176 -272.01037 248.55525 115.77465 -385.14343 0 1021800 -385.14362 -385.14362 -0.62264055 0.32812455 -1.5123362 -0.68370999 -385.14362 0 1021900 -385.14362 -385.14362 0.21992434 0.30561049 0.53966813 -0.18550562 -385.14362 0 1022000 -385.14362 -385.14362 0.14208106 0.081254222 0.039822211 0.30516674 -385.14362 0 1022100 -385.14362 -385.14362 0.016657772 0.03519996 -0.054275217 0.069048574 -385.14362 0 1022200 -385.14362 -385.14362 0.0067554223 -0.017082282 0.030778019 0.0065705305 -385.14362 0 1022300 -385.14362 -385.14362 0.0020184959 0.0074985774 0.0019748065 -0.0034178963 -385.14362 0 1022400 -385.14362 -385.14362 0.00027493135 0.0012177272 -0.00012810493 -0.00026482821 -385.14362 0 1022500 -385.14362 -385.14362 -2.8197875e-06 -2.8303423e-06 -2.6839859e-06 -2.9450343e-06 -385.14362 0 1022600 -385.14362 -385.14362 5.097568e-08 4.8214305e-08 8.4955838e-08 1.9756898e-08 -385.14362 0 1022615 -385.14362 -385.14362 -3.4950788e-09 -3.3431371e-09 -1.0550056e-08 3.4079563e-09 -385.14362 0 Loop time of 0.94061 on 1 procs for 904 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 = -385.143429896 -385.143618207 -385.143618207 Force two-norm initial, final = 0.300348 1.08594e-11 Force max component initial, final = 0.209668 8.1299e-12 Final line search alpha, max atom move = 1 8.1299e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81971 | 0.81971 | 0.81971 | 0.0 | 87.15 Neigh | 0.010954 | 0.010954 | 0.010954 | 0.0 | 1.16 Comm | 0.026403 | 0.026403 | 0.026403 | 0.0 | 2.81 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.10 Other | | 0.08244 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 1022615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022615 -385.12274 -385.12274 48.330956 -269.28335 235.07833 179.19789 -385.12274 0 1022700 -385.1231 -385.1231 0.44712588 -0.63230543 0.9825596 0.99112346 -385.1231 0 1022800 -385.1231 -385.1231 -0.41827436 0.023112414 -0.36417838 -0.91375711 -385.1231 0 1022900 -385.1231 -385.1231 -0.0021802375 -0.049454151 -0.029725275 0.072638713 -385.1231 0 1023000 -385.1231 -385.1231 -8.1627804e-06 6.9438272e-05 3.9502813e-05 -0.00013342943 -385.1231 0 1023100 -385.1231 -385.1231 3.9576836e-07 1.8082217e-06 -8.8460459e-07 2.6368801e-07 -385.1231 0 1023153 -385.1231 -385.1231 1.2601701e-09 7.9967609e-09 -4.6872381e-10 -3.7475267e-09 -385.1231 0 Loop time of 0.544979 on 1 procs for 538 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 = -385.122737934 -385.123097808 -385.123097808 Force two-norm initial, final = 0.314521 1.00947e-11 Force max component initial, final = 0.207574 6.16664e-12 Final line search alpha, max atom move = 1 6.16664e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47306 | 0.47306 | 0.47306 | 0.0 | 86.80 Neigh | 0.0090358 | 0.0090358 | 0.0090358 | 0.0 | 1.66 Comm | 0.015541 | 0.015541 | 0.015541 | 0.0 | 2.85 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.09 Other | | 0.04676 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22482 ave 22482 max 22482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22482 Ave neighs/atom = 193.81 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 : 1023153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023153 -385.09787 -385.09787 67.576139 -221.80589 211.90613 212.62818 -385.09787 0 1023200 -385.09831 -385.09831 -2.7614516 -2.9757019 -3.2337968 -2.0748562 -385.09831 0 1023300 -385.09832 -385.09832 0.30702509 0.46320445 0.095470093 0.36240073 -385.09832 0 1023400 -385.09832 -385.09832 0.10957078 0.089901406 0.13240047 0.10641046 -385.09832 0 1023500 -385.09832 -385.09832 -0.00073340306 0.0013559254 0.032281004 -0.035837139 -385.09832 0 1023600 -385.09832 -385.09832 -0.010904456 -0.015277795 -0.0064808237 -0.010954748 -385.09832 0 1023700 -385.09832 -385.09832 -2.3743867e-05 -1.5928683e-05 -2.8680393e-05 -2.6622524e-05 -385.09832 0 1023797 -385.09832 -385.09832 4.4050173e-07 1.6357776e-06 -2.4573821e-07 -6.8534182e-08 -385.09832 0 Loop time of 0.696368 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 = -385.097867482 -385.098318695 -385.098318695 Force two-norm initial, final = 0.29714 1.73135e-09 Force max component initial, final = 0.170987 1.26143e-09 Final line search alpha, max atom move = 1 1.26143e-09 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60006 | 0.60006 | 0.60006 | 0.0 | 86.17 Neigh | 0.014525 | 0.014525 | 0.014525 | 0.0 | 2.09 Comm | 0.02018 | 0.02018 | 0.02018 | 0.0 | 2.90 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.10 Other | | 0.06075 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 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 : 1023797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023797 -385.07187 -385.07187 96.629356 -128.85553 183.27902 235.46458 -385.07187 0 1023800 -385.07195 -385.07195 103.59629 90.22554 -41.563262 262.12661 -385.07195 0 1023900 -385.07233 -385.07233 0.85024432 3.2398206 0.90888638 -1.597974 -385.07233 0 1024000 -385.07233 -385.07233 0.95817329 1.3483426 -0.15772512 1.6839024 -385.07233 0 1024100 -385.07233 -385.07233 0.089202429 0.35465126 -0.0618858 -0.025158177 -385.07233 0 1024200 -385.07233 -385.07233 0.03324898 0.031415409 0.028578645 0.039752885 -385.07233 0 1024300 -385.07233 -385.07233 0.0018589205 0.0031161336 0.0015670665 0.00089356153 -385.07233 0 1024301 -385.07233 -385.07233 -2.9054255e-05 -2.9316126e-05 -5.2254012e-06 -5.2621238e-05 -385.07233 0 Loop time of 0.531891 on 1 procs for 504 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 = -385.071869206 -385.072332049 -385.072332049 Force two-norm initial, final = 0.262016 3.17805e-07 Force max component initial, final = 0.181529 6.65295e-08 Final line search alpha, max atom move = 1 6.65295e-08 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45774 | 0.45774 | 0.45774 | 0.0 | 86.06 Neigh | 0.012278 | 0.012278 | 0.012278 | 0.0 | 2.31 Comm | 0.015286 | 0.015286 | 0.015286 | 0.0 | 2.87 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.10 Other | | 0.04595 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 1024301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024301 -385.04733 -385.04733 120.18354 -32.541922 147.56879 245.52375 -385.04733 0 1024400 -385.04775 -385.04775 1.3094382 0.17479807 2.7205096 1.033007 -385.04775 0 1024500 -385.04775 -385.04775 -0.83597052 -0.51084992 -1.2388655 -0.75819613 -385.04775 0 1024600 -385.04775 -385.04775 -0.12408654 -0.091994689 -0.16972001 -0.11054492 -385.04775 0 1024700 -385.04775 -385.04775 -0.0012588515 -0.058243265 0.047724637 0.0067420737 -385.04775 0 1024800 -385.04775 -385.04775 0.0043162306 0.0059921691 0.0032697433 0.0036867794 -385.04775 0 1024900 -385.04775 -385.04775 -3.0961393e-06 -2.5906297e-05 -1.0831613e-05 2.7449492e-05 -385.04775 0 1025000 -385.04775 -385.04775 -3.604633e-07 -2.2944714e-06 4.0209887e-06 -2.8079072e-06 -385.04775 0 1025100 -385.04775 -385.04775 -1.6098308e-08 -2.3758981e-08 -1.2371131e-08 -1.2164812e-08 -385.04775 0 1025110 -385.04775 -385.04775 -1.4661846e-08 -5.7851249e-09 -1.405672e-08 -2.4143694e-08 -385.04775 0 Loop time of 0.857074 on 1 procs for 809 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 = -385.0473319 -385.047746175 -385.047746175 Force two-norm initial, final = 0.233288 2.20725e-11 Force max component initial, final = 0.1893 1.86145e-11 Final line search alpha, max atom move = 1 1.86145e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73958 | 0.73958 | 0.73958 | 0.0 | 86.29 Neigh | 0.017521 | 0.017521 | 0.017521 | 0.0 | 2.04 Comm | 0.024543 | 0.024543 | 0.024543 | 0.0 | 2.86 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.09 Other | | 0.07448 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 1025110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025110 -385.02682 -385.02682 117.13045 24.69797 103.02884 223.66453 -385.02682 0 1025200 -385.02711 -385.02711 1.9316752 -1.4484734 4.1998894 3.0436096 -385.02711 0 1025300 -385.02711 -385.02711 -0.60365938 -1.2948629 -0.38032901 -0.1357862 -385.02711 0 1025400 -385.02711 -385.02711 -0.31652168 -0.5156765 0.076647442 -0.51053597 -385.02711 0 1025500 -385.02711 -385.02711 -0.2179362 -0.26169391 -0.039173292 -0.35294139 -385.02711 0 1025600 -385.02711 -385.02711 0.025823279 0.031943766 0.011707076 0.033818995 -385.02711 0 1025700 -385.02711 -385.02711 0.0016864417 0.00046636305 0.0020988047 0.0024941574 -385.02711 0 1025800 -385.02711 -385.02711 5.4132135e-05 0.00013718626 0.00037022929 -0.00034501915 -385.02711 0 1025900 -385.02711 -385.02711 9.3688588e-09 4.5608173e-08 2.8334867e-08 -4.5836464e-08 -385.02711 0 1025966 -385.02711 -385.02711 1.947541e-08 -4.1903872e-08 1.0244728e-07 -2.1171764e-09 -385.02711 0 Loop time of 0.926728 on 1 procs for 856 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 = -385.02682379 -385.027109496 -385.027109496 Force two-norm initial, final = 0.198752 8.95402e-11 Force max component initial, final = 0.172467 7.90063e-11 Final line search alpha, max atom move = 1 7.90063e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8049 | 0.8049 | 0.8049 | 0.0 | 86.85 Neigh | 0.011517 | 0.011517 | 0.011517 | 0.0 | 1.24 Comm | 0.026344 | 0.026344 | 0.026344 | 0.0 | 2.84 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.10 Other | | 0.08285 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 1025966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025966 -385.01283 -385.01283 86.474372 38.998634 53.507731 166.91675 -385.01283 0 1026000 -385.01295 -385.01295 -1.2747235 -2.3540249 0.62671643 -2.0968621 -385.01295 0 1026100 -385.01296 -385.01296 2.6403337 2.5889642 2.2492854 3.0827515 -385.01296 0 1026200 -385.01296 -385.01296 -0.12009863 -0.38732629 -0.2582267 0.28525711 -385.01296 0 1026300 -385.01296 -385.01296 0.014484894 0.015944852 0.012751575 0.014758256 -385.01296 0 1026400 -385.01296 -385.01296 0.00015870614 5.8574646e-05 0.00010639466 0.00031114912 -385.01296 0 1026500 -385.01296 -385.01296 1.9445654e-08 -7.9174335e-07 6.5893846e-07 1.9114185e-07 -385.01296 0 1026543 -385.01296 -385.01296 3.3262873e-08 2.1218294e-08 8.1586877e-08 -3.0165527e-09 -385.01296 0 Loop time of 0.587262 on 1 procs for 577 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 = -385.012829058 -385.012957125 -385.012957125 Force two-norm initial, final = 0.14249 5.26115e-10 Force max component initial, final = 0.128725 1.30768e-10 Final line search alpha, max atom move = 1 1.30768e-10 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51222 | 0.51222 | 0.51222 | 0.0 | 87.22 Neigh | 0.0064232 | 0.0064232 | 0.0064232 | 0.0 | 1.09 Comm | 0.016614 | 0.016614 | 0.016614 | 0.0 | 2.83 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.10 Other | | 0.05133 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22474 ave 22474 max 22474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22474 Ave neighs/atom = 193.741 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 : 1026543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026543 -385.00708 -385.00708 39.697995 33.286731 3.2606656 82.546587 -385.00708 0 1026600 -385.0071 -385.0071 -2.8917867 -1.1694465 -1.8058014 -5.7001123 -385.0071 0 1026700 -385.0071 -385.0071 0.55077491 0.60039908 0.33609988 0.71582577 -385.0071 0 1026800 -385.0071 -385.0071 -0.25078332 -0.060897331 -0.99190156 0.30044893 -385.0071 0 1026900 -385.0071 -385.0071 0.10427569 -0.035765455 -0.040505832 0.38909836 -385.0071 0 1027000 -385.0071 -385.0071 0.009103105 0.0089365853 0.0012982836 0.017074446 -385.0071 0 1027100 -385.0071 -385.0071 0.00032276878 0.00039567172 0.0002032728 0.00036936181 -385.0071 0 1027200 -385.0071 -385.0071 5.3868887e-05 7.3765951e-05 3.6645024e-05 5.1195685e-05 -385.0071 0 1027300 -385.0071 -385.0071 6.1843863e-07 8.2318448e-07 7.9056945e-07 2.4156195e-07 -385.0071 0 1027329 -385.0071 -385.0071 1.758321e-09 6.4713999e-09 3.0419307e-09 -4.2383677e-09 -385.0071 0 Loop time of 0.786519 on 1 procs for 786 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 = -385.007077873 -385.007100606 -385.007100606 Force two-norm initial, final = 0.069658 1.34138e-11 Force max component initial, final = 0.0636648 4.9912e-12 Final line search alpha, max atom move = 1 4.9912e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69018 | 0.69018 | 0.69018 | 0.0 | 87.75 Neigh | 0.0036967 | 0.0036967 | 0.0036967 | 0.0 | 0.47 Comm | 0.022147 | 0.022147 | 0.022147 | 0.0 | 2.82 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.10 Other | | 0.0696 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 1027329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027329 -385.00972 -385.00972 -22.901406 11.07599 -49.421334 -30.358874 -385.00972 0 1027400 -385.00975 -385.00975 -0.32157619 -2.6718943 1.3049029 0.40226288 -385.00975 0 1027500 -385.00975 -385.00975 -0.26285878 -0.28325214 0.12400586 -0.62933006 -385.00975 0 1027600 -385.00975 -385.00975 -0.079113785 -0.09405128 -0.18710578 0.043815706 -385.00975 0 1027700 -385.00975 -385.00975 0.010452593 0.1117005 -0.15506152 0.074718806 -385.00975 0 1027800 -385.00975 -385.00975 0.0025626979 0.0040254026 0.0048420581 -0.0011793672 -385.00975 0 1027900 -385.00975 -385.00975 -4.5517529e-05 -4.3571544e-05 -4.7722955e-05 -4.5258087e-05 -385.00975 0 1028000 -385.00975 -385.00975 7.1456401e-07 -1.2645521e-06 -2.834099e-07 3.6916541e-06 -385.00975 0 1028100 -385.00975 -385.00975 -5.7447357e-09 -2.4096351e-08 1.4325188e-09 5.4296251e-09 -385.00975 0 1028114 -385.00975 -385.00975 -1.3160871e-08 -1.0915655e-08 -1.1523721e-08 -1.7043237e-08 -385.00975 0 Loop time of 0.80233 on 1 procs for 785 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 = -385.009716534 -385.009752784 -385.009752784 Force two-norm initial, final = 0.0508486 2.54933e-11 Force max component initial, final = 0.0381181 1.31451e-11 Final line search alpha, max atom move = 1 1.31451e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70317 | 0.70317 | 0.70317 | 0.0 | 87.64 Neigh | 0.0049431 | 0.0049431 | 0.0049431 | 0.0 | 0.62 Comm | 0.022603 | 0.022603 | 0.022603 | 0.0 | 2.82 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.10 Other | | 0.07066 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 1028114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028114 -385.01943 -385.01943 -92.161219 -18.396348 -101.53132 -156.55599 -385.01943 0 1028200 -385.01963 -385.01963 4.1140157 -2.9730454 7.2232776 8.0918148 -385.01963 0 1028300 -385.01963 -385.01963 0.30403182 0.70611124 0.084639726 0.1213445 -385.01963 0 1028400 -385.01963 -385.01963 0.084462484 -0.097321993 0.1228964 0.22781304 -385.01963 0 1028500 -385.01963 -385.01963 -0.0057990371 0.095828852 0.013246525 -0.12647249 -385.01963 0 1028600 -385.01963 -385.01963 0.0047661903 0.0081925654 0.001865323 0.0042406825 -385.01963 0 1028700 -385.01963 -385.01963 6.408843e-05 3.999769e-06 3.1427108e-05 0.00015683841 -385.01963 0 1028800 -385.01963 -385.01963 -2.8314308e-06 -7.3973062e-06 -1.0015875e-05 8.918889e-06 -385.01963 0 1028845 -385.01963 -385.01963 1.1485011e-08 -2.9101445e-07 6.2697985e-07 -3.0151037e-07 -385.01963 0 Loop time of 0.733343 on 1 procs for 731 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 = -385.019428693 -385.019634778 -385.019634778 Force two-norm initial, final = 0.152271 5.83818e-10 Force max component initial, final = 0.120747 4.83533e-10 Final line search alpha, max atom move = 1 4.83533e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63293 | 0.63293 | 0.63293 | 0.0 | 86.31 Neigh | 0.015427 | 0.015427 | 0.015427 | 0.0 | 2.10 Comm | 0.0211 | 0.0211 | 0.0211 | 0.0 | 2.88 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.11 Other | | 0.06298 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 1028845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028845 -385.03454 -385.03454 -145.14002 -12.655375 -149.72091 -273.04379 -385.03454 0 1028900 -385.03501 -385.03501 1.7444012 -2.8098739 0.72186561 7.3212119 -385.03501 0 1029000 -385.03502 -385.03502 -0.023125091 -2.0058917 0.05403714 1.8824793 -385.03502 0 1029100 -385.03502 -385.03502 -0.60275168 -1.9519002 -0.19260803 0.33625319 -385.03502 0 1029200 -385.03502 -385.03502 -0.011076459 0.086435633 0.12097085 -0.24063586 -385.03502 0 1029300 -385.03502 -385.03502 0.022086287 -0.017934171 -0.0069275529 0.091120583 -385.03502 0 1029301 -385.03502 -385.03502 -0.11688034 -0.13486026 -0.164346 -0.05143475 -385.03502 0 Loop time of 0.470935 on 1 procs for 456 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 = -385.034538835 -385.035021018 -385.035021018 Force two-norm initial, final = 0.249974 0.00017075 Force max component initial, final = 0.210569 0.000126725 Final line search alpha, max atom move = 1 0.000126725 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40004 | 0.40004 | 0.40004 | 0.0 | 84.95 Neigh | 0.016495 | 0.016495 | 0.016495 | 0.0 | 3.50 Comm | 0.013822 | 0.013822 | 0.013822 | 0.0 | 2.94 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.10 Other | | 0.04001 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 1029301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029301 -385.05357 -385.05357 -164.70257 46.637531 -191.54221 -349.20303 -385.05357 0 1029400 -385.05427 -385.05427 -12.424059 -5.9159453 -11.339683 -20.016549 -385.05427 0 1029500 -385.05428 -385.05428 3.170522 3.6869794 2.9908877 2.8336988 -385.05428 0 1029600 -385.05428 -385.05428 0.140744 0.83126215 -0.65549086 0.24646072 -385.05428 0 1029700 -385.05428 -385.05428 -0.038431397 -0.15790603 -0.010188947 0.052800789 -385.05428 0 1029800 -385.05428 -385.05428 -0.061087392 -0.00041823784 -0.013158792 -0.16968515 -385.05428 0 1029900 -385.05428 -385.05428 -0.058951385 -0.022269426 -0.064867236 -0.089717493 -385.05428 0 1030000 -385.05428 -385.05428 -0.0093370516 0.017637038 -0.014932558 -0.030715636 -385.05428 0 1030100 -385.05428 -385.05428 -0.00094635176 -0.0075554158 -0.0051722558 0.0098886163 -385.05428 0 1030200 -385.05428 -385.05428 -0.00028797095 0.00055466872 -0.001053496 -0.00036508557 -385.05428 0 1030300 -385.05428 -385.05428 -0.0004775157 -0.00060759824 -0.00020863563 -0.00061631322 -385.05428 0 1030400 -385.05428 -385.05428 4.6489373e-08 -3.7247054e-06 7.1224779e-06 -3.2583044e-06 -385.05428 0 1030450 -385.05428 -385.05428 -3.1297744e-09 2.2198249e-08 -2.2992945e-08 -8.5946268e-09 -385.05428 0 Loop time of 1.24109 on 1 procs for 1149 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 = -385.053570834 -385.054277983 -385.054277983 Force two-norm initial, final = 0.319606 4.05254e-11 Force max component initial, final = 0.269259 1.7727e-11 Final line search alpha, max atom move = 1 1.7727e-11 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0311 | 1.0311 | 1.0311 | 0.0 | 83.08 Neigh | 0.065176 | 0.065176 | 0.065176 | 0.0 | 5.25 Comm | 0.037662 | 0.037662 | 0.037662 | 0.0 | 3.03 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.02 Modify | 0.0012305 | 0.0012305 | 0.0012305 | 0.0 | 0.10 Other | | 0.1057 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 126 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030450 -385.07457 -385.07457 -153.37209 134.1846 -226.60571 -367.69516 -385.07457 0 1030500 -385.07531 -385.07531 18.31081 33.582578 11.153274 10.196578 -385.07531 0 1030600 -385.07535 -385.07535 -2.3837959 -5.4766979 0.30193716 -1.9766269 -385.07535 0 1030700 -385.07535 -385.07535 -0.018688232 -0.0039500529 -0.022181849 -0.029932794 -385.07535 0 1030800 -385.07535 -385.07535 -0.015264484 0.18198863 -0.15071091 -0.077071168 -385.07535 0 1030900 -385.07535 -385.07535 -0.0003334174 -0.00048398993 -0.00019836619 -0.00031789609 -385.07535 0 1031000 -385.07535 -385.07535 -6.0227854e-07 -2.5362088e-06 -8.4089228e-08 8.1346243e-07 -385.07535 0 1031044 -385.07535 -385.07535 -9.8985317e-07 -6.5128951e-07 1.0715929e-06 -3.3898629e-06 -385.07535 0 Loop time of 0.604073 on 1 procs for 594 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 = -385.074568136 -385.075350703 -385.075350703 Force two-norm initial, final = 0.3584 2.8266e-09 Force max component initial, final = 0.283467 2.6136e-09 Final line search alpha, max atom move = 1 2.6136e-09 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51 | 0.51 | 0.51 | 0.0 | 84.43 Neigh | 0.024662 | 0.024662 | 0.024662 | 0.0 | 4.08 Comm | 0.017811 | 0.017811 | 0.017811 | 0.0 | 2.95 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.10 Other | | 0.0509 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22474 ave 22474 max 22474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22474 Ave neighs/atom = 193.741 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 : 1031044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031044 -385.0944 -385.0944 -121.27404 212.04411 -254.43543 -321.4308 -385.0944 0 1031100 -385.09502 -385.09502 0.76126552 10.928193 0.93721852 -9.5816153 -385.09502 0 1031200 -385.09504 -385.09504 -0.47779928 -0.075307903 0.16185161 -1.5199415 -385.09504 0 1031300 -385.09504 -385.09504 -0.02873943 1.13984 -0.79544385 -0.43061444 -385.09504 0 1031400 -385.09504 -385.09504 -0.1041587 -0.42433034 -0.27120989 0.38306414 -385.09504 0 1031500 -385.09504 -385.09504 -0.41183005 -0.52806613 -0.30104133 -0.40638269 -385.09504 0 1031600 -385.09504 -385.09504 0.022717122 0.061300316 0.027336743 -0.020485692 -385.09504 0 1031700 -385.09504 -385.09504 0.0097954514 0.037640283 0.0217882 -0.030042128 -385.09504 0 1031756 -385.09504 -385.09504 -0.00010952736 0.0021522528 -0.00328612 0.0008052851 -385.09504 0 Loop time of 0.766522 on 1 procs for 712 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 = -385.0943993 -385.095040377 -385.095040377 Force two-norm initial, final = 0.36319 4.17531e-06 Force max component initial, final = 0.247757 2.53312e-06 Final line search alpha, max atom move = 1 2.53312e-06 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65332 | 0.65332 | 0.65332 | 0.0 | 85.23 Neigh | 0.024887 | 0.024887 | 0.024887 | 0.0 | 3.25 Comm | 0.022126 | 0.022126 | 0.022126 | 0.0 | 2.89 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.09 Other | | 0.06532 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22502 ave 22502 max 22502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22502 Ave neighs/atom = 193.983 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 : 1031756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031756 -385.10852 -385.10852 -76.813053 256.45385 -273.22257 -213.67044 -385.10852 0 1031800 -385.10883 -385.10883 5.1726845 12.632773 -10.533959 13.419239 -385.10883 0 1031900 -385.10885 -385.10885 -0.49450838 0.75732173 -0.89767959 -1.3431673 -385.10885 0 1032000 -385.10886 -385.10886 0.47123813 0.37608767 0.70194748 0.33567923 -385.10886 0 1032100 -385.10886 -385.10886 0.19987711 0.2980637 0.21314316 0.088424485 -385.10886 0 1032200 -385.10886 -385.10886 -0.026419828 -0.068931382 -0.009424856 -0.00090324492 -385.10886 0 1032300 -385.10886 -385.10886 -0.00087878834 -0.0016058207 -0.00067717111 -0.00035337322 -385.10886 0 1032400 -385.10886 -385.10886 -9.4310403e-06 -9.2625181e-06 -5.9758634e-06 -1.3054739e-05 -385.10886 0 1032500 -385.10886 -385.10886 1.9155513e-09 1.4072872e-06 -5.3065129e-08 -1.3484754e-06 -385.10886 0 1032554 -385.10886 -385.10886 3.444108e-09 4.5500423e-09 1.2978951e-09 4.4843866e-09 -385.10886 0 Loop time of 0.838444 on 1 procs for 798 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 = -385.108517764 -385.108855781 -385.108855781 Force two-norm initial, final = 0.336244 6.35991e-12 Force max component initial, final = 0.210569 3.50507e-12 Final line search alpha, max atom move = 1 3.50507e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71797 | 0.71797 | 0.71797 | 0.0 | 85.63 Neigh | 0.022302 | 0.022302 | 0.022302 | 0.0 | 2.66 Comm | 0.024416 | 0.024416 | 0.024416 | 0.0 | 2.91 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.10 Other | | 0.0728 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22502 ave 22502 max 22502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22502 Ave neighs/atom = 193.983 Neighbor list builds = 44 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 : 1032554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032554 -385.11179 -385.11179 -15.537441 275.31759 -277.47581 -44.454103 -385.11179 0 1032600 -385.1119 -385.1119 0.00062704622 0.64013193 -0.08080455 -0.55744624 -385.1119 0 1032700 -385.1119 -385.1119 -0.69464138 -0.37979903 -2.9016947 1.1975696 -385.1119 0 1032800 -385.1119 -385.1119 -0.24762608 -0.13678332 -0.42280707 -0.18328786 -385.1119 0 1032900 -385.1119 -385.1119 0.0069306215 0.0033718319 0.00092515192 0.016494881 -385.1119 0 1033000 -385.1119 -385.1119 9.7987346e-06 -1.1861884e-06 6.760517e-06 2.3821875e-05 -385.1119 0 1033100 -385.1119 -385.1119 2.8581089e-08 4.1293621e-07 -2.4547397e-07 -8.1718979e-08 -385.1119 0 1033200 -385.1119 -385.1119 8.0043625e-09 -1.9585778e-08 4.5068272e-08 -1.4694059e-09 -385.1119 0 1033230 -385.1119 -385.1119 3.0120353e-09 3.6360488e-09 2.6597657e-09 2.7402915e-09 -385.1119 0 Loop time of 0.683535 on 1 procs for 676 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 = -385.111791829 -385.11190133 -385.11190133 Force two-norm initial, final = 0.303666 5.87294e-12 Force max component initial, final = 0.213829 2.80092e-12 Final line search alpha, max atom move = 1 2.80092e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59672 | 0.59672 | 0.59672 | 0.0 | 87.30 Neigh | 0.0073941 | 0.0073941 | 0.0073941 | 0.0 | 1.08 Comm | 0.019206 | 0.019206 | 0.019206 | 0.0 | 2.81 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.09 Other | | 0.05941 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22526 ave 22526 max 22526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22526 Ave neighs/atom = 194.19 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 : 1033230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033230 -385.09999 -385.09999 59.875675 270.22067 -265.27787 174.68423 -385.09999 0 1033300 -385.10025 -385.10025 -4.6046354 -0.51673635 4.5149676 -17.812137 -385.10025 0 1033400 -385.10026 -385.10026 -0.1695032 -0.60386576 -1.9717567 2.0671128 -385.10026 0 1033500 -385.10026 -385.10026 -0.023246893 -0.2534207 0.087043996 0.096636028 -385.10026 0 1033600 -385.10026 -385.10026 0.011286869 0.058504602 -0.062206714 0.037562719 -385.10026 0 1033700 -385.10026 -385.10026 0.012126569 0.027213575 0.0015125105 0.007653623 -385.10026 0 1033800 -385.10026 -385.10026 5.1245307e-05 4.4828871e-05 -0.00017707481 0.00028598186 -385.10026 0 1033900 -385.10026 -385.10026 1.2083786e-05 3.239115e-05 1.9816634e-05 -1.5956425e-05 -385.10026 0 1034000 -385.10026 -385.10026 7.4469422e-09 1.374376e-07 -1.4394886e-07 2.8852088e-08 -385.10026 0 1034074 -385.10026 -385.10026 1.6214817e-09 1.3474372e-08 -1.70681e-09 -6.9031171e-09 -385.10026 0 Loop time of 0.896113 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 = -385.099987522 -385.100259158 -385.100259158 Force two-norm initial, final = 0.324514 1.18826e-11 Force max component initial, final = 0.208233 1.03808e-11 Final line search alpha, max atom move = 1 1.03808e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77726 | 0.77726 | 0.77726 | 0.0 | 86.74 Neigh | 0.013348 | 0.013348 | 0.013348 | 0.0 | 1.49 Comm | 0.025576 | 0.025576 | 0.025576 | 0.0 | 2.85 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.10 Other | | 0.07889 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22502 ave 22502 max 22502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22502 Ave neighs/atom = 193.983 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 : 1034074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034074 -385.07117 -385.07117 143.30351 242.24719 -235.84871 423.51203 -385.07117 0 1034100 -385.07216 -385.07216 18.784015 29.08311 29.640736 -2.3718012 -385.07216 0 1034200 -385.07227 -385.07227 5.0201386 6.2716135 -2.9137861 11.702589 -385.07227 0 1034300 -385.07228 -385.07228 -5.2643172 -4.066522 -9.7297421 -1.9966873 -385.07228 0 1034400 -385.07228 -385.07228 0.13853131 0.29494592 0.091128192 0.029519803 -385.07228 0 1034500 -385.07228 -385.07228 0.020961519 -0.0017517683 -0.11062942 0.17526574 -385.07228 0 1034600 -385.07228 -385.07228 0.0061812859 0.010081432 0.006648858 0.001813568 -385.07228 0 1034700 -385.07228 -385.07228 0.0025432499 0.0032005794 -0.00023106497 0.0046602354 -385.07228 0 1034800 -385.07228 -385.07228 4.1467089e-07 -3.820917e-05 -1.7044125e-05 5.6497308e-05 -385.07228 0 1034900 -385.07228 -385.07228 1.7319722e-08 3.0250481e-08 3.4667171e-08 -1.2958485e-08 -385.07228 0 1035000 -385.07228 -385.07228 -1.603091e-09 -8.1691724e-09 1.864166e-08 -1.528176e-08 -385.07228 0 1035013 -385.07228 -385.07228 7.9058469e-10 1.854665e-09 -7.1542166e-10 1.2325107e-09 -385.07228 0 Loop time of 0.980253 on 1 procs for 939 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 = -385.071169702 -385.072276271 -385.072276271 Force two-norm initial, final = 0.430419 2.26751e-12 Force max component initial, final = 0.326376 1.42927e-12 Final line search alpha, max atom move = 1 1.42927e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8447 | 0.8447 | 0.8447 | 0.0 | 86.17 Neigh | 0.020494 | 0.020494 | 0.020494 | 0.0 | 2.09 Comm | 0.028321 | 0.028321 | 0.028321 | 0.0 | 2.89 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.09 Other | | 0.08563 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 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 : 1035013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035013 -385.02674 -385.02674 221.91677 195.3038 -195.25336 665.69985 -385.02674 0 1035100 -385.02928 -385.02928 14.181252 26.731668 -2.6392353 18.451325 -385.02928 0 1035200 -385.0293 -385.0293 -0.55948897 0.48937618 -1.3521785 -0.81566463 -385.0293 0 1035300 -385.0293 -385.0293 -0.15183536 -0.3276116 -0.17988691 0.051992433 -385.0293 0 1035400 -385.0293 -385.0293 -0.0025452653 -0.011543679 -0.032066618 0.035974501 -385.0293 0 1035500 -385.0293 -385.0293 0.0090886108 0.015889165 0.0063415107 0.0050351567 -385.0293 0 1035600 -385.0293 -385.0293 -0.0013469448 0.0073668054 -0.0047807591 -0.0066268806 -385.0293 0 1035700 -385.0293 -385.0293 0.00089947483 0.0025261819 0.0013171249 -0.0011448823 -385.0293 0 1035800 -385.0293 -385.0293 6.6693989e-06 9.0952896e-06 4.454133e-06 6.4587741e-06 -385.0293 0 1035900 -385.0293 -385.0293 4.9374202e-08 5.207129e-08 3.706094e-08 5.8990376e-08 -385.0293 0 1035978 -385.0293 -385.0293 4.1898896e-09 1.4384742e-10 4.3074662e-09 8.1183552e-09 -385.0293 0 Loop time of 1.00301 on 1 procs for 965 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 = -385.026744975 -385.029296498 -385.029296498 Force two-norm initial, final = 0.579092 1.25539e-11 Force max component initial, final = 0.513096 6.25575e-12 Final line search alpha, max atom move = 1 6.25575e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85272 | 0.85272 | 0.85272 | 0.0 | 85.02 Neigh | 0.032171 | 0.032171 | 0.032171 | 0.0 | 3.21 Comm | 0.030017 | 0.030017 | 0.030017 | 0.0 | 2.99 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.09 Other | | 0.087 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 65 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 : 1035978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035978 -384.97082 -384.97082 279.74614 135.05037 -144.42017 848.60822 -384.97082 0 1036000 -384.97451 -384.97451 14.702143 10.763604 23.623955 9.7188695 -384.97451 0 1036100 -384.97486 -384.97486 -8.1741273 -3.9499469 -13.292653 -7.2797822 -384.97486 0 1036200 -384.97488 -384.97488 -2.3963751 -7.2786631 -0.23416915 0.32370696 -384.97488 0 1036300 -384.97488 -384.97488 1.6454109 1.7873487 -0.4116213 3.5605052 -384.97488 0 1036400 -384.97489 -384.97489 0.056118806 0.43803889 -0.32059615 0.050913676 -384.97489 0 1036500 -384.97489 -384.97489 0.032748567 0.022259831 0.032780679 0.043205191 -384.97489 0 1036600 -384.97489 -384.97489 0.00031985795 -3.4523598e-05 0.0003794709 0.00061462656 -384.97489 0 1036700 -384.97489 -384.97489 8.089323e-05 8.0804081e-05 8.1326939e-05 8.0548671e-05 -384.97489 0 1036753 -384.97489 -384.97489 -7.8179602e-08 -8.4814695e-08 -5.6683127e-08 -9.3040985e-08 -384.97489 0 Loop time of 0.833961 on 1 procs for 775 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 = -384.970818414 -384.97488501 -384.97488501 Force two-norm initial, final = 0.704217 1.07777e-10 Force max component initial, final = 0.654234 7.17088e-11 Final line search alpha, max atom move = 1 7.17088e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69317 | 0.69317 | 0.69317 | 0.0 | 83.12 Neigh | 0.041996 | 0.041996 | 0.041996 | 0.0 | 5.04 Comm | 0.025643 | 0.025643 | 0.025643 | 0.0 | 3.07 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.10 Other | | 0.07219 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036753 -384.90815 -384.90815 302.02351 63.20564 -94.613058 937.47794 -384.90815 0 1036800 -384.91296 -384.91296 18.647742 11.80378 100.30045 -56.161007 -384.91296 0 1036900 -384.91313 -384.91313 3.316265 3.2298967 2.4233967 4.2955016 -384.91313 0 1037000 -384.91313 -384.91313 0.85394031 0.098537836 0.63032707 1.832956 -384.91313 0 1037100 -384.91313 -384.91313 0.31004445 0.031758616 0.32062592 0.57774882 -384.91313 0 1037200 -384.91313 -384.91313 -0.83627731 -1.5858467 -0.37943254 -0.54355269 -384.91313 0 1037300 -384.91313 -384.91313 -0.32922119 -0.58965639 -0.016230546 -0.38177663 -384.91313 0 1037400 -384.91313 -384.91313 -0.40392179 -0.79589291 -0.40373195 -0.012140508 -384.91313 0 1037500 -384.91313 -384.91313 -0.43514357 -0.22056186 -0.70908642 -0.37578243 -384.91313 0 1037600 -384.91313 -384.91313 -0.0051694083 -0.0076099499 -0.004694155 -0.0032041201 -384.91313 0 1037700 -384.91313 -384.91313 -0.00063968279 -0.00061215066 -0.000898183 -0.00040871473 -384.91313 0 1037800 -384.91313 -384.91313 -0.0016357433 -7.711677e-05 -0.002874082 -0.0019560311 -384.91313 0 1037900 -384.91313 -384.91313 -1.1125873e-06 -2.0381425e-06 -1.9872242e-07 -1.1008969e-06 -384.91313 0 1037980 -384.91313 -384.91313 -8.8703172e-10 -1.7895625e-09 9.2697842e-09 -1.0141317e-08 -384.91313 0 Loop time of 1.3073 on 1 procs for 1227 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 = -384.90815368 -384.913133818 -384.913133818 Force two-norm initial, final = 0.767232 1.32926e-11 Force max component initial, final = 0.722971 7.81859e-12 Final line search alpha, max atom move = 1 7.81859e-12 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1117 | 1.1117 | 1.1117 | 0.0 | 85.04 Neigh | 0.038783 | 0.038783 | 0.038783 | 0.0 | 2.97 Comm | 0.03886 | 0.03886 | 0.03886 | 0.0 | 2.97 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.0012567 | 0.0012567 | 0.0012567 | 0.0 | 0.10 Other | | 0.1165 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037980 -384.84225 -384.84225 303.47586 -1.7446902 -46.91782 959.0901 -384.84225 0 1038000 -384.84702 -384.84702 -12.174601 12.114124 11.348007 -59.985933 -384.84702 0 1038100 -384.84753 -384.84753 -0.54951509 -0.66675319 1.2800479 -2.26184 -384.84753 0 1038200 -384.84753 -384.84753 -2.4370271 -2.7933462 -3.1790339 -1.3387013 -384.84753 0 1038300 -384.84753 -384.84753 -0.4964785 -0.94953411 -0.43825591 -0.10164549 -384.84753 0 1038400 -384.84753 -384.84753 -0.055152216 0.44222492 -0.17024649 -0.43743508 -384.84753 0 1038500 -384.84753 -384.84753 0.043920468 -0.068497831 0.14366055 0.056598687 -384.84753 0 1038600 -384.84753 -384.84753 0.014543712 -0.0013359122 0.027918442 0.017048605 -384.84753 0 1038601 -384.84753 -384.84753 -0.044625477 -0.01726973 -0.090390074 -0.026216628 -384.84753 0 Loop time of 0.650198 on 1 procs for 621 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 = -384.842250612 -384.847529117 -384.847529117 Force two-norm initial, final = 0.78388 8.48227e-05 Force max component initial, final = 0.739881 6.97551e-05 Final line search alpha, max atom move = 1 6.97551e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53654 | 0.53654 | 0.53654 | 0.0 | 82.52 Neigh | 0.037946 | 0.037946 | 0.037946 | 0.0 | 5.84 Comm | 0.019992 | 0.019992 | 0.019992 | 0.0 | 3.07 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.09 Other | | 0.05501 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 71 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038601 -384.77602 -384.77602 302.31909 -42.40661 -3.3354208 952.69929 -384.77602 0 1038700 -384.78126 -384.78126 3.6818211 2.3344493 -5.683293 14.394307 -384.78126 0 1038800 -384.78127 -384.78127 -2.0462658 -1.527185 -2.7712748 -1.8403375 -384.78127 0 1038900 -384.78127 -384.78127 0.30417028 0.23245522 0.017877354 0.66217828 -384.78127 0 1039000 -384.78127 -384.78127 0.99233517 1.5815213 0.47009868 0.92538557 -384.78127 0 1039079 -384.78127 -384.78127 0.016056584 0.0089258773 0.036001096 0.0032427771 -384.78127 0 Loop time of 0.529218 on 1 procs for 478 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 = -384.776016866 -384.781266753 -384.781266753 Force two-norm initial, final = 0.779969 3.03859e-05 Force max component initial, final = 0.735193 2.77904e-05 Final line search alpha, max atom move = 1 2.77904e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43483 | 0.43483 | 0.43483 | 0.0 | 82.16 Neigh | 0.031626 | 0.031626 | 0.031626 | 0.0 | 5.98 Comm | 0.016694 | 0.016694 | 0.016694 | 0.0 | 3.15 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.09 Other | | 0.04547 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039079 -384.71266 -384.71266 308.48478 -51.03147 31.912952 944.57285 -384.71266 0 1039100 -384.71722 -384.71722 6.1541329 -0.40120552 14.829036 4.0345679 -384.71722 0 1039200 -384.71765 -384.71765 -12.677865 -26.695609 -24.363282 13.025296 -384.71765 0 1039300 -384.71768 -384.71768 -6.6020521 -11.121699 -12.010409 3.3259522 -384.71768 0 1039400 -384.71768 -384.71768 -2.8631146 -3.8490752 -3.9987253 -0.74154321 -384.71768 0 1039500 -384.71769 -384.71769 0.3134403 0.43188515 0.74445505 -0.2360193 -384.71769 0 1039600 -384.71769 -384.71769 0.29844088 -0.0048413494 0.44761745 0.45254656 -384.71769 0 1039700 -384.71769 -384.71769 0.17730353 0.078347146 0.3711771 0.082386337 -384.71769 0 1039800 -384.71769 -384.71769 0.53101914 0.64009861 0.35525041 0.59770839 -384.71769 0 1039900 -384.71769 -384.71769 0.001049671 -0.0033744372 -0.035645462 0.042168912 -384.71769 0 1040000 -384.71769 -384.71769 -0.0017207196 0.00040101053 -0.0050446817 -0.00051848777 -384.71769 0 1040100 -384.71769 -384.71769 0.00052270864 -0.0022562583 0.00073784774 0.0030865365 -384.71769 0 1040200 -384.71769 -384.71769 -5.9931917e-06 9.0414186e-05 -4.897794e-05 -5.9415821e-05 -384.71769 0 1040300 -384.71769 -384.71769 -1.5934953e-08 1.204813e-08 -3.8682211e-08 -2.1170778e-08 -384.71769 0 1040346 -384.71769 -384.71769 -1.8375134e-09 -8.6486033e-09 -5.6751866e-09 8.8112496e-09 -384.71769 0 Loop time of 1.35219 on 1 procs for 1267 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 = -384.712655201 -384.717686152 -384.717686152 Force two-norm initial, final = 0.77265 1.85262e-11 Force max component initial, final = 0.729167 6.80078e-12 Final line search alpha, max atom move = 1 6.80078e-12 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0941 | 1.0941 | 1.0941 | 0.0 | 80.92 Neigh | 0.10066 | 0.10066 | 0.10066 | 0.0 | 7.44 Comm | 0.042826 | 0.042826 | 0.042826 | 0.0 | 3.17 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.02 Modify | 0.0012159 | 0.0012159 | 0.0012159 | 0.0 | 0.09 Other | | 0.1131 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 217 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040346 -384.65523 -384.65523 308.41204 -45.370956 53.437513 917.16957 -384.65523 0 1040400 -384.65961 -384.65961 31.493228 39.652473 11.739503 43.087708 -384.65961 0 1040500 -384.65968 -384.65968 6.3218264 10.626056 12.18305 -3.8436266 -384.65968 0 1040600 -384.65969 -384.65969 2.3754186 4.1021785 4.2229593 -1.1988819 -384.65969 0 1040700 -384.6597 -384.6597 -0.26134362 0.31500929 0.36287326 -1.4619134 -384.6597 0 1040800 -384.6597 -384.6597 -0.24228557 -0.31902725 0.15444416 -0.56227362 -384.6597 0 1040900 -384.6597 -384.6597 -0.18742662 0.086181858 -0.43656853 -0.21189319 -384.6597 0 1041000 -384.6597 -384.6597 -0.19068648 -0.39468207 -0.12133838 -0.056038987 -384.6597 0 1041100 -384.6597 -384.6597 0.0040375018 -0.0023450801 0.051251333 -0.036793747 -384.6597 0 1041200 -384.6597 -384.6597 0.016998833 0.034098515 0.033916764 -0.017018779 -384.6597 0 1041216 -384.6597 -384.6597 0.018380173 0.021521343 0.010520284 0.023098893 -384.6597 0 Loop time of 0.990895 on 1 procs for 870 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 = -384.655228846 -384.659698787 -384.659698787 Force two-norm initial, final = 0.748099 3.3944e-05 Force max component initial, final = 0.708267 1.78355e-05 Final line search alpha, max atom move = 1 1.78355e-05 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77424 | 0.77424 | 0.77424 | 0.0 | 78.14 Neigh | 0.10258 | 0.10258 | 0.10258 | 0.0 | 10.35 Comm | 0.032593 | 0.032593 | 0.032593 | 0.0 | 3.29 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.09 Other | | 0.08044 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 208 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041216 -384.66237 -384.66237 -18.954358 -7.0358209 2.2163525 -52.043606 -384.66237 0 1041300 -384.66238 -384.66238 0.16443738 1.0989956 -1.3956269 0.78994345 -384.66238 0 1041400 -384.66238 -384.66238 -0.053757945 -0.13730162 -0.0059873953 -0.017984816 -384.66238 0 1041500 -384.66238 -384.66238 -0.032869879 -0.05001643 -0.022205982 -0.026387223 -384.66238 0 1041569 -384.66238 -384.66238 0.004164676 0.0072675934 0.0044523541 0.00077408051 -384.66238 0 Loop time of 0.356566 on 1 procs for 353 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 = -384.662369751 -384.662381633 -384.662381633 Force two-norm initial, final = 0.0418884 1.04791e-05 Force max component initial, final = 0.0402044 5.61417e-06 Final line search alpha, max atom move = 1 5.61417e-06 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30917 | 0.30917 | 0.30917 | 0.0 | 86.71 Neigh | 0.0046999 | 0.0046999 | 0.0046999 | 0.0 | 1.32 Comm | 0.010356 | 0.010356 | 0.010356 | 0.0 | 2.90 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.10 Other | | 0.03193 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 1041569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041569 -384.60786 -384.60786 267.91777 -68.213194 38.50956 833.45695 -384.60786 0 1041600 -384.61118 -384.61118 68.317813 88.305973 66.494242 50.153224 -384.61118 0 1041700 -384.61141 -384.61141 -0.25969492 -0.33551165 2.0529132 -2.4964863 -384.61141 0 1041800 -384.61141 -384.61141 0.82796395 0.75445837 0.88209286 0.84734063 -384.61141 0 1041900 -384.61141 -384.61141 0.87094271 0.95059613 1.5410095 0.12122247 -384.61141 0 1042000 -384.61141 -384.61141 0.046748234 0.049464068 0.05822128 0.032559354 -384.61141 0 1042100 -384.61141 -384.61141 0.0012604676 0.0013789324 0.0017237956 0.00067867468 -384.61141 0 1042200 -384.61141 -384.61141 2.7955904e-05 -0.00010623836 7.8278586e-05 0.00011182749 -384.61141 0 1042300 -384.61141 -384.61141 -9.7300703e-08 -3.0344622e-08 2.2278033e-06 -2.4893608e-06 -384.61141 0 1042354 -384.61141 -384.61141 2.2973379e-09 1.3712461e-09 7.5540593e-09 -2.0332917e-09 -384.61141 0 Loop time of 0.828826 on 1 procs for 785 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 = -384.607862687 -384.611408307 -384.611408307 Force two-norm initial, final = 0.67934 2.00958e-11 Force max component initial, final = 0.643841 5.8371e-12 Final line search alpha, max atom move = 1 5.8371e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69144 | 0.69144 | 0.69144 | 0.0 | 83.42 Neigh | 0.040257 | 0.040257 | 0.040257 | 0.0 | 4.86 Comm | 0.02511 | 0.02511 | 0.02511 | 0.0 | 3.03 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.09 Other | | 0.07112 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042354 -384.56498 -384.56498 210.34163 -89.81533 15.118969 705.72125 -384.56498 0 1042400 -384.56745 -384.56745 -3.697652 -32.055576 29.094748 -8.1321285 -384.56745 0 1042500 -384.56751 -384.56751 6.2777583 -1.7579899 -2.3970065 22.988271 -384.56751 0 1042600 -384.56751 -384.56751 1.7575986 -0.61844955 -0.79466167 6.6859071 -384.56751 0 1042700 -384.56751 -384.56751 -0.096688586 0.3319729 0.36437967 -0.98641833 -384.56751 0 1042800 -384.56751 -384.56751 -0.080565587 -0.020625315 -0.057317633 -0.16375381 -384.56751 0 1042900 -384.56751 -384.56751 0.14206199 0.074722506 0.23256501 0.11889846 -384.56751 0 1043000 -384.56751 -384.56751 -0.0070528647 0.029818116 -0.027800866 -0.023175845 -384.56751 0 1043100 -384.56751 -384.56751 0.0041587053 -0.00041058662 0.011240756 0.0016459463 -384.56751 0 1043200 -384.56751 -384.56751 0.00051657656 -0.0035326151 -0.004016841 0.0090991858 -384.56751 0 1043300 -384.56751 -384.56751 6.9280314e-05 0.00028411485 -0.00085317106 0.00077689715 -384.56751 0 1043400 -384.56751 -384.56751 6.8936e-07 1.4621809e-06 -4.2550936e-06 4.8609926e-06 -384.56751 0 1043500 -384.56751 -384.56751 3.6783774e-08 5.7298209e-08 -1.3295889e-07 1.86012e-07 -384.56751 0 1043507 -384.56751 -384.56751 -6.7728176e-09 -2.8409777e-09 -1.1433642e-08 -6.0438333e-09 -384.56751 0 Loop time of 1.22074 on 1 procs for 1153 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 = -384.564984215 -384.56751497 -384.56751497 Force two-norm initial, final = 0.577059 1.77401e-11 Force max component initial, final = 0.545344 8.83726e-12 Final line search alpha, max atom move = 1 8.83726e-12 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0035 | 1.0035 | 1.0035 | 0.0 | 82.20 Neigh | 0.073964 | 0.073964 | 0.073964 | 0.0 | 6.06 Comm | 0.039775 | 0.039775 | 0.039775 | 0.0 | 3.26 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.0011404 | 0.0011404 | 0.0011404 | 0.0 | 0.09 Other | | 0.1022 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 148 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043507 -384.52854 -384.52854 161.60348 -86.584378 -0.45678622 571.85159 -384.52854 0 1043600 -384.53018 -384.53018 6.6616388 4.1364403 4.3504724 11.498004 -384.53018 0 1043700 -384.53019 -384.53019 4.0138895 -0.45413018 -0.40960408 12.905403 -384.53019 0 1043800 -384.5302 -384.5302 0.56565989 -0.16143491 -0.13085327 1.9892678 -384.5302 0 1043900 -384.5302 -384.5302 -0.13676289 -0.1181065 -0.26663265 -0.02554951 -384.5302 0 1044000 -384.5302 -384.5302 0.016732943 -0.1851614 0.41394935 -0.17858912 -384.5302 0 1044065 -384.5302 -384.5302 -0.012045563 -0.039399642 -0.011098979 0.014361933 -384.5302 0 Loop time of 0.636512 on 1 procs for 558 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 = -384.528542208 -384.530196698 -384.530196698 Force two-norm initial, final = 0.469122 3.36714e-05 Force max component initial, final = 0.442008 3.04633e-05 Final line search alpha, max atom move = 1 3.04633e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49023 | 0.49023 | 0.49023 | 0.0 | 77.02 Neigh | 0.073848 | 0.073848 | 0.073848 | 0.0 | 11.60 Comm | 0.021053 | 0.021053 | 0.021053 | 0.0 | 3.31 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.09 Other | | 0.05074 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 148 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044065 -384.49848 -384.49848 121.63565 -64.073015 -10.274455 439.25443 -384.49848 0 1044100 -384.49944 -384.49944 66.898568 70.921383 60.286885 69.487437 -384.49944 0 1044200 -384.49948 -384.49948 -7.3960873 -2.1119333 -1.9254562 -18.150873 -384.49948 0 1044300 -384.49949 -384.49949 -1.1426281 0.010869759 0.044354831 -3.483109 -384.49949 0 1044400 -384.49949 -384.49949 -0.26173601 -0.11654265 -0.18617429 -0.48249107 -384.49949 0 1044500 -384.49949 -384.49949 -0.12706994 -0.14123087 -0.14463177 -0.095347194 -384.49949 0 1044600 -384.49949 -384.49949 -0.0085219866 -0.045212249 0.0023423902 0.017303899 -384.49949 0 1044700 -384.49949 -384.49949 -0.091083282 -0.080488576 -0.023440899 -0.16932037 -384.49949 0 1044800 -384.49949 -384.49949 -0.0055792844 -0.00028777508 -0.0085385678 -0.0079115105 -384.49949 0 1044900 -384.49949 -384.49949 -3.0786387e-05 0.00059202975 -0.00036838675 -0.00031600217 -384.49949 0 1044970 -384.49949 -384.49949 -3.6571529e-06 1.1255412e-06 -5.5468624e-06 -6.5501375e-06 -384.49949 0 Loop time of 0.997433 on 1 procs for 905 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.498476882 -384.499491704 -384.499491704 Force two-norm initial, final = 0.36073 7.42481e-09 Force max component initial, final = 0.339587 5.06359e-09 Final line search alpha, max atom move = 1 5.06359e-09 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81614 | 0.81614 | 0.81614 | 0.0 | 81.82 Neigh | 0.064263 | 0.064263 | 0.064263 | 0.0 | 6.44 Comm | 0.031018 | 0.031018 | 0.031018 | 0.0 | 3.11 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.09 Other | | 0.08495 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 138 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044970 -384.47558 -384.47558 87.448389 -37.908108 -11.007472 311.26075 -384.47558 0 1045000 -384.47606 -384.47606 -7.5541952 9.5080585 -1.2527641 -30.91788 -384.47606 0 1045100 -384.4761 -384.4761 3.5374959 -0.36799889 -2.174779 13.155266 -384.4761 0 1045200 -384.4761 -384.4761 0.88959397 0.3230122 -0.33765153 2.6834213 -384.4761 0 1045300 -384.4761 -384.4761 1.2786732 1.4740093 -0.23588259 2.5978929 -384.4761 0 1045400 -384.4761 -384.4761 -0.32294636 -0.73357852 0.06068975 -0.29595032 -384.4761 0 1045500 -384.4761 -384.4761 0.1650605 0.40044911 0.12440286 -0.029670473 -384.4761 0 1045600 -384.4761 -384.4761 0.0080876416 -0.078448456 0.099293679 0.0034177017 -384.4761 0 1045700 -384.4761 -384.4761 0.0041477834 -0.034848649 -0.033752106 0.081044105 -384.4761 0 1045800 -384.4761 -384.4761 0.0080122538 0.022598204 -0.010409161 0.011847718 -384.4761 0 1045900 -384.4761 -384.4761 0.004081091 0.013165827 0.0029113484 -0.0038339019 -384.4761 0 1046000 -384.4761 -384.4761 0.01763305 -0.010737907 0.018104381 0.045532675 -384.4761 0 1046100 -384.4761 -384.4761 -6.1045306e-05 0.00078240749 -0.00024609571 -0.00071944769 -384.4761 0 1046200 -384.4761 -384.4761 -2.6885918e-07 -1.7456975e-07 5.7538104e-07 -1.2073888e-06 -384.4761 0 1046300 -384.4761 -384.4761 -4.0422207e-08 -6.1999217e-08 -2.8015648e-08 -3.1251757e-08 -384.4761 0 1046334 -384.4761 -384.4761 3.6965105e-09 1.4933767e-08 -1.0103255e-07 9.7188316e-08 -384.4761 0 Loop time of 1.46228 on 1 procs for 1364 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 = -384.475582236 -384.476102914 -384.476102914 Force two-norm initial, final = 0.255381 1.09452e-10 Force max component initial, final = 0.240675 7.81301e-11 Final line search alpha, max atom move = 1 7.81301e-11 Iterations, force evaluations = 1364 2728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.237 | 1.237 | 1.237 | 0.0 | 84.59 Neigh | 0.052665 | 0.052665 | 0.052665 | 0.0 | 3.60 Comm | 0.043244 | 0.043244 | 0.043244 | 0.0 | 2.96 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.02 Modify | 0.0013671 | 0.0013671 | 0.0013671 | 0.0 | 0.09 Other | | 0.1277 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 105 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046334 -384.46095 -384.46095 53.094867 -18.920134 -9.3558943 187.56063 -384.46095 0 1046400 -384.46113 -384.46113 -5.0935893 0.1985949 -1.0964306 -14.382932 -384.46113 0 1046500 -384.46114 -384.46114 -1.5959667 -0.06071169 0.091697802 -4.8188861 -384.46114 0 1046600 -384.46114 -384.46114 0.044712148 0.12903567 0.12971784 -0.12461706 -384.46114 0 1046700 -384.46114 -384.46114 0.30972672 0.2663307 0.4658134 0.19703606 -384.46114 0 1046800 -384.46114 -384.46114 0.00035911551 0.0014039942 -5.0901947e-05 -0.00027574571 -384.46114 0 1046900 -384.46114 -384.46114 -5.9307545e-06 -2.5795376e-05 -4.2834369e-06 1.2286549e-05 -384.46114 0 1047000 -384.46114 -384.46114 4.4685957e-06 3.8156207e-06 5.6177268e-06 3.9724394e-06 -384.46114 0 1047081 -384.46114 -384.46114 -5.4597422e-09 -7.6657707e-09 -2.6023655e-09 -6.1110904e-09 -384.46114 0 Loop time of 0.756747 on 1 procs for 747 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 = -384.460945611 -384.461138784 -384.461138784 Force two-norm initial, final = 0.153705 1.37041e-11 Force max component initial, final = 0.145043 5.92853e-12 Final line search alpha, max atom move = 1 5.92853e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64026 | 0.64026 | 0.64026 | 0.0 | 84.61 Neigh | 0.028327 | 0.028327 | 0.028327 | 0.0 | 3.74 Comm | 0.022588 | 0.022588 | 0.022588 | 0.0 | 2.98 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.09 Other | | 0.06473 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 1047081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047081 -384.45555 -384.45555 19.46584 0.91071473 -13.183373 70.670178 -384.45555 0 1047100 -384.45558 -384.45558 -6.1802241 -5.9294434 -4.5302982 -8.0809306 -384.45558 0 1047200 -384.45558 -384.45558 -0.071524249 -0.14767636 -0.12551627 0.058619876 -384.45558 0 1047300 -384.45558 -384.45558 -0.067544681 -0.085675459 -0.00099293168 -0.11596565 -384.45558 0 1047400 -384.45558 -384.45558 -0.032687818 -0.13012982 0.047175985 -0.015109619 -384.45558 0 1047500 -384.45558 -384.45558 -0.00030291317 -0.00047152057 0.00096347764 -0.0014006966 -384.45558 0 1047576 -384.45558 -384.45558 -7.5770258e-06 2.3853241e-05 -2.3959989e-05 -2.2624329e-05 -384.45558 0 Loop time of 0.508792 on 1 procs for 495 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 = -384.455552866 -384.455584207 -384.455584207 Force two-norm initial, final = 0.058863 6.25042e-08 Force max component initial, final = 0.0546535 1.85304e-08 Final line search alpha, max atom move = 1 1.85304e-08 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4433 | 0.4433 | 0.4433 | 0.0 | 87.13 Neigh | 0.0047891 | 0.0047891 | 0.0047891 | 0.0 | 0.94 Comm | 0.014513 | 0.014513 | 0.014513 | 0.0 | 2.85 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.10 Other | | 0.04561 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 1047576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047576 -384.45978 -384.45978 -14.898587 27.650336 -17.34574 -55.000357 -384.45978 0 1047600 -384.4598 -384.4598 -2.4186874 -0.8548337 -3.7070652 -2.6941634 -384.4598 0 1047700 -384.4598 -384.4598 0.49259295 -0.43321481 -1.3035261 3.2145198 -384.4598 0 1047800 -384.4598 -384.4598 -0.79072311 -0.40764329 -1.4905925 -0.4739335 -384.4598 0 1047900 -384.4598 -384.4598 0.004740632 -0.030600075 0.010228792 0.034593179 -384.4598 0 1048000 -384.4598 -384.4598 0.00021725294 -0.0016252565 -0.0027980541 0.0050750694 -384.4598 0 1048100 -384.4598 -384.4598 1.6089181e-05 2.865023e-05 -3.049102e-05 5.0108332e-05 -384.4598 0 1048200 -384.4598 -384.4598 2.0364797e-06 5.6068877e-07 3.9518521e-07 5.1535651e-06 -384.4598 0 1048300 -384.4598 -384.4598 -3.4484804e-09 -2.1578665e-08 -2.953652e-08 4.0769743e-08 -384.4598 0 1048360 -384.4598 -384.4598 -8.8220159e-09 -9.0572938e-09 -9.3215235e-09 -8.0872304e-09 -384.4598 0 Loop time of 0.80313 on 1 procs for 784 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 = -384.459780798 -384.459803313 -384.459803313 Force two-norm initial, final = 0.052104 3.66935e-11 Force max component initial, final = 0.0425361 1.24157e-11 Final line search alpha, max atom move = 1 1.24157e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70166 | 0.70166 | 0.70166 | 0.0 | 87.37 Neigh | 0.0062551 | 0.0062551 | 0.0062551 | 0.0 | 0.78 Comm | 0.022662 | 0.022662 | 0.022662 | 0.0 | 2.82 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.10 Other | | 0.07161 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048360 -384.47326 -384.47326 -54.11819 39.955048 -20.272099 -182.03752 -384.47326 0 1048400 -384.47343 -384.47343 6.1199285 9.884983 7.8057698 0.66903274 -384.47343 0 1048500 -384.47344 -384.47344 4.1739495 6.245071 5.0668689 1.2099086 -384.47344 0 1048600 -384.47344 -384.47344 0.66706591 0.89529989 0.45797489 0.64792295 -384.47344 0 1048700 -384.47344 -384.47344 0.081949376 0.0230651 0.38715272 -0.16436969 -384.47344 0 1048772 -384.47344 -384.47344 0.13183535 0.14127865 0.097648967 0.15657844 -384.47344 0 Loop time of 0.480017 on 1 procs for 412 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.473255628 -384.473437192 -384.473437192 Force two-norm initial, final = 0.151927 0.000180033 Force max component initial, final = 0.140781 0.000121096 Final line search alpha, max atom move = 1 0.000121096 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39172 | 0.39172 | 0.39172 | 0.0 | 81.61 Neigh | 0.032333 | 0.032333 | 0.032333 | 0.0 | 6.74 Comm | 0.014893 | 0.014893 | 0.014893 | 0.0 | 3.10 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.09 Other | | 0.04057 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 62 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 : 1048772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048772 -384.49509 -384.49509 -101.15639 38.394545 -21.367557 -320.49616 -384.49509 0 1048800 -384.49556 -384.49556 22.361799 7.1143589 28.103544 31.867495 -384.49556 0 1048900 -384.49561 -384.49561 4.5311233 -2.5421932 -0.25312282 16.388686 -384.49561 0 1049000 -384.49562 -384.49562 1.4607066 -0.39414101 0.081267921 4.6949928 -384.49562 0 1049100 -384.49562 -384.49562 1.702547 0.93698261 1.2205413 2.950117 -384.49562 0 1049200 -384.49562 -384.49562 0.040476713 -0.46538448 0.66117599 -0.074361369 -384.49562 0 1049300 -384.49562 -384.49562 -0.001328156 0.0037185519 -0.010174858 0.0024718378 -384.49562 0 1049400 -384.49562 -384.49562 -0.0066499196 -0.0024193919 -0.0067038767 -0.01082649 -384.49562 0 1049500 -384.49562 -384.49562 0.00011536987 0.000410331 0.00040185988 -0.00046608126 -384.49562 0 1049600 -384.49562 -384.49562 -3.7543056e-05 -7.0235682e-05 -8.630733e-06 -3.3762753e-05 -384.49562 0 1049700 -384.49562 -384.49562 -1.2714615e-07 -1.831194e-07 -7.3089747e-08 -1.252293e-07 -384.49562 0 1049800 -384.49562 -384.49562 -2.7303234e-09 2.3852511e-09 -7.2557168e-09 -3.3205045e-09 -384.49562 0 1049848 -384.49562 -384.49562 1.0923551e-09 2.4928604e-11 2.4129246e-09 8.3921215e-10 -384.49562 0 Loop time of 1.20503 on 1 procs for 1076 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 = -384.495091151 -384.495620849 -384.495620849 Force two-norm initial, final = 0.261418 2.18881e-12 Force max component initial, final = 0.247845 1.86577e-12 Final line search alpha, max atom move = 1 1.86577e-12 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97055 | 0.97055 | 0.97055 | 0.0 | 80.54 Neigh | 0.095628 | 0.095628 | 0.095628 | 0.0 | 7.94 Comm | 0.037922 | 0.037922 | 0.037922 | 0.0 | 3.15 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.09 Other | | 0.09961 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 192 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049848 -384.52446 -384.52446 -139.73984 50.154803 -15.63718 -453.73715 -384.52446 0 1049900 -384.52549 -384.52549 -4.3569356 -6.9604898 14.410564 -20.520882 -384.52549 0 1050000 -384.52553 -384.52553 -0.81086866 -0.025519477 -0.35750217 -2.0495843 -384.52553 0 1050100 -384.52553 -384.52553 -0.78434108 -0.90221151 -0.64412726 -0.80668446 -384.52553 0 1050200 -384.52553 -384.52553 -0.15674931 -0.30346515 -0.56165983 0.39487705 -384.52553 0 1050300 -384.52553 -384.52553 -0.25914586 -0.27762498 -0.18268443 -0.31712818 -384.52553 0 1050400 -384.52553 -384.52553 -0.23529863 -0.19047345 -0.45583932 -0.059583134 -384.52553 0 1050500 -384.52553 -384.52553 -0.22936926 -0.42798431 0.020551152 -0.28067462 -384.52553 0 1050600 -384.52553 -384.52553 -0.0080198097 0.0031379252 -0.0052847041 -0.02191265 -384.52553 0 1050700 -384.52553 -384.52553 0.0019740435 0.0035976654 -0.0051722092 0.0074966744 -384.52553 0 1050745 -384.52553 -384.52553 -0.00090934607 -0.0011543991 -0.00070318296 -0.00087045613 -384.52553 0 Loop time of 0.946992 on 1 procs for 897 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 = -384.524459918 -384.525534491 -384.525534491 Force two-norm initial, final = 0.368306 1.32385e-06 Force max component initial, final = 0.35084 8.92362e-07 Final line search alpha, max atom move = 1 8.92362e-07 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79895 | 0.79895 | 0.79895 | 0.0 | 84.37 Neigh | 0.036555 | 0.036555 | 0.036555 | 0.0 | 3.86 Comm | 0.028248 | 0.028248 | 0.028248 | 0.0 | 2.98 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.09 Other | | 0.08218 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050745 -384.5611 -384.5611 -177.01693 68.605579 -14.803666 -584.85271 -384.5611 0 1050800 -384.5628 -384.5628 -4.0845737 3.8916508 7.4864506 -23.631823 -384.5628 0 1050900 -384.56286 -384.56286 -4.86472 -7.0377976 -7.7394402 0.18307769 -384.56286 0 1051000 -384.56286 -384.56286 -3.9751574 -5.1689059 -5.5216892 -1.2348773 -384.56286 0 1051100 -384.56286 -384.56286 -0.21979783 0.8819237 -1.2959033 -0.24541388 -384.56286 0 1051200 -384.56286 -384.56286 -0.659776 -1.9084343 0.0030543226 -0.073948035 -384.56286 0 1051300 -384.56286 -384.56286 -0.28158037 -0.17124698 0.078435716 -0.75192985 -384.56286 0 1051400 -384.56286 -384.56286 -0.061258484 0.0080720465 -0.098297266 -0.093550233 -384.56286 0 1051500 -384.56286 -384.56286 -0.0071034725 -0.021466129 0.050358052 -0.05020234 -384.56286 0 1051600 -384.56286 -384.56286 0.0090537419 0.018321693 -0.014458956 0.023298488 -384.56286 0 Loop time of 0.933793 on 1 procs for 855 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 = -384.561104962 -384.562861347 -384.562861347 Force two-norm initial, final = 0.47427 3.14246e-05 Force max component initial, final = 0.452133 1.80133e-05 Final line search alpha, max atom move = 1 1.80133e-05 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7718 | 0.7718 | 0.7718 | 0.0 | 82.65 Neigh | 0.052398 | 0.052398 | 0.052398 | 0.0 | 5.61 Comm | 0.029113 | 0.029113 | 0.029113 | 0.0 | 3.12 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.09 Other | | 0.07951 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 108 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051600 -384.60531 -384.60531 -220.67845 69.506311 -25.73825 -705.8034 -384.60531 0 1051700 -384.60782 -384.60782 -7.807556 -15.694683 -16.120267 8.3922821 -384.60782 0 1051800 -384.60786 -384.60786 -14.806814 -23.744226 -23.948618 3.2724032 -384.60786 0 1051900 -384.60787 -384.60787 -5.8287218 -8.9809805 -9.1115392 0.60635438 -384.60787 0 1052000 -384.60787 -384.60787 -0.20127842 0.95650104 -1.2261219 -0.33421444 -384.60787 0 1052100 -384.60787 -384.60787 -0.61469983 -0.51279671 -0.28065959 -1.0506432 -384.60787 0 1052200 -384.60787 -384.60787 -0.2604186 0.10559073 -0.33101276 -0.55583377 -384.60787 0 1052300 -384.60787 -384.60787 -0.09744453 -0.080807097 -0.20783222 -0.0036942752 -384.60787 0 1052400 -384.60787 -384.60787 9.0654117e-05 -0.00086102915 0.021438761 -0.02030577 -384.60787 0 1052500 -384.60787 -384.60787 0.010254314 -0.015277268 0.024309368 0.021730841 -384.60787 0 1052600 -384.60787 -384.60787 0.0012380891 0.0031760919 -0.0024270972 0.0029652728 -384.60787 0 1052700 -384.60787 -384.60787 2.629185e-05 0.00011674571 4.1545353e-05 -7.9415517e-05 -384.60787 0 1052800 -384.60787 -384.60787 -1.0336796e-05 -5.1226021e-05 -3.416067e-05 5.4376304e-05 -384.60787 0 1052900 -384.60787 -384.60787 -2.737737e-07 -1.0874955e-06 -3.6376703e-07 6.2994144e-07 -384.60787 0 1053000 -384.60787 -384.60787 4.3749664e-09 1.1557521e-08 1.4236189e-09 1.4375918e-10 -384.60787 0 1053035 -384.60787 -384.60787 -4.088155e-09 -5.9355585e-09 -2.9775216e-09 -3.3513848e-09 -384.60787 0 Loop time of 1.63505 on 1 procs for 1435 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 = -384.605305011 -384.607872803 -384.607872803 Force two-norm initial, final = 0.571473 6.63281e-12 Force max component initial, final = 0.545506 4.58552e-12 Final line search alpha, max atom move = 1 4.58552e-12 Iterations, force evaluations = 1435 2870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.306 | 1.306 | 1.306 | 0.0 | 79.87 Neigh | 0.14259 | 0.14259 | 0.14259 | 0.0 | 8.72 Comm | 0.051637 | 0.051637 | 0.051637 | 0.0 | 3.16 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.02 Modify | 0.0014188 | 0.0014188 | 0.0014188 | 0.0 | 0.09 Other | | 0.1332 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 287 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053035 -384.65769 -384.65769 -267.10235 50.660237 -39.708761 -812.25853 -384.65769 0 1053100 -384.66116 -384.66116 -66.427418 -50.180016 -50.782592 -98.319645 -384.66116 0 1053200 -384.66122 -384.66122 -0.32692137 -1.5580435 2.9191246 -2.3418452 -384.66122 0 1053300 -384.66122 -384.66122 -0.85339451 1.8693869 -2.9956997 -1.4338707 -384.66122 0 1053400 -384.66122 -384.66122 0.56588025 0.57668744 0.63609701 0.48485631 -384.66122 0 1053500 -384.66122 -384.66122 0.22834875 0.1582777 0.22417296 0.30259559 -384.66122 0 1053600 -384.66122 -384.66122 -0.0076461637 -0.004294179 0.0055958263 -0.024240138 -384.66122 0 1053700 -384.66122 -384.66122 -0.017305027 -0.025804214 -0.028209897 0.0020990292 -384.66122 0 1053800 -384.66122 -384.66122 -2.8716112e-07 3.9558393e-05 -7.6083689e-05 3.5663812e-05 -384.66122 0 1053900 -384.66122 -384.66122 -2.519127e-06 -4.8174106e-06 -3.9440928e-06 1.2041225e-06 -384.66122 0 1054000 -384.66122 -384.66122 -3.6346531e-10 2.179019e-09 -8.9131962e-09 5.6437813e-09 -384.66122 0 1054046 -384.66122 -384.66122 -6.1039632e-09 -5.1958506e-09 -3.0031427e-09 -1.0112896e-08 -384.66122 0 Loop time of 1.11301 on 1 procs for 1011 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 = -384.657686175 -384.661224149 -384.661224149 Force two-norm initial, final = 0.65738 1.02936e-11 Force max component initial, final = 0.6276 7.81486e-12 Final line search alpha, max atom move = 1 7.81486e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94375 | 0.94375 | 0.94375 | 0.0 | 84.79 Neigh | 0.038423 | 0.038423 | 0.038423 | 0.0 | 3.45 Comm | 0.032587 | 0.032587 | 0.032587 | 0.0 | 2.93 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.10 Other | | 0.09697 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054046 -384.71863 -384.71863 -306.75283 22.062324 -51.380605 -890.94022 -384.71863 0 1054100 -384.72273 -384.72273 3.1120846 60.252655 -31.007092 -19.909309 -384.72273 0 1054200 -384.72301 -384.72301 -5.0034687 -6.533065 -5.0277029 -3.4496383 -384.72301 0 1054300 -384.72302 -384.72302 -0.78674297 -1.6218645 -1.3125867 0.5742223 -384.72302 0 1054400 -384.72302 -384.72302 0.46760293 0.50984242 0.44602657 0.44693979 -384.72302 0 1054500 -384.72302 -384.72302 -0.029904369 0.011776918 -0.026272535 -0.075217489 -384.72302 0 1054600 -384.72302 -384.72302 -0.0082517804 0.0028871432 -0.022073844 -0.0055686402 -384.72302 0 1054700 -384.72302 -384.72302 -0.0040359887 -0.0045427119 0.0024845005 -0.010049755 -384.72302 0 1054800 -384.72302 -384.72302 7.2522908e-06 -0.00022056333 0.00077208526 -0.00052976506 -384.72302 0 1054900 -384.72302 -384.72302 -5.8239663e-08 -7.813335e-07 -4.0022965e-07 1.0068442e-06 -384.72302 0 1054925 -384.72302 -384.72302 4.4873688e-08 5.9447601e-08 5.5052552e-08 2.012091e-08 -384.72302 0 Loop time of 0.950435 on 1 procs for 879 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 = -384.718626458 -384.723018817 -384.723018817 Force two-norm initial, final = 0.721714 8.29732e-11 Force max component initial, final = 0.688157 4.58919e-11 Final line search alpha, max atom move = 1 4.58919e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78512 | 0.78512 | 0.78512 | 0.0 | 82.61 Neigh | 0.056431 | 0.056431 | 0.056431 | 0.0 | 5.94 Comm | 0.028848 | 0.028848 | 0.028848 | 0.0 | 3.04 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.09 Other | | 0.079 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 122 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054925 -384.78708 -384.78708 -312.13412 18.53548 -34.042919 -920.89492 -384.78708 0 1055000 -384.79192 -384.79192 57.22877 19.990539 115.29637 36.399396 -384.79192 0 1055100 -384.79198 -384.79198 0.98976086 1.667466 -0.42919759 1.7310142 -384.79198 0 1055200 -384.79198 -384.79198 0.21147067 0.021819234 0.43630479 0.17628799 -384.79198 0 1055300 -384.79198 -384.79198 -0.075533096 -0.34087032 0.19465905 -0.080388023 -384.79198 0 1055400 -384.79198 -384.79198 -0.0306121 -0.0082813934 -0.040008963 -0.043545946 -384.79198 0 1055479 -384.79198 -384.79198 0.049096986 0.1243065 0.047317295 -0.024332834 -384.79198 0 Loop time of 0.606841 on 1 procs for 554 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 = -384.787075823 -384.791979492 -384.791979492 Force two-norm initial, final = 0.747734 0.000107144 Force max component initial, final = 0.711021 9.5923e-05 Final line search alpha, max atom move = 1 9.5923e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5085 | 0.5085 | 0.5085 | 0.0 | 83.79 Neigh | 0.028353 | 0.028353 | 0.028353 | 0.0 | 4.67 Comm | 0.017947 | 0.017947 | 0.017947 | 0.0 | 2.96 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.09 Other | | 0.05139 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 Neighbor list builds = 59 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055479 -384.86016 -384.86016 -296.0352 19.511487 -1.346223 -906.27086 -384.86016 0 1055500 -384.86472 -384.86472 -23.052921 -139.09325 -26.692886 96.627374 -384.86472 0 1055600 -384.86517 -384.86517 -6.3228431 -6.0906424 -8.6217818 -4.2561051 -384.86517 0 1055700 -384.86517 -384.86517 -1.0014298 -0.66897256 -1.8066769 -0.52863988 -384.86517 0 1055800 -384.86517 -384.86517 -0.5307736 -0.67690511 -0.19920322 -0.71621247 -384.86517 0 1055900 -384.86517 -384.86517 -0.28045534 -0.5155614 -0.33265928 0.0068546557 -384.86517 0 1056000 -384.86517 -384.86517 -0.2038098 0.097346775 -0.46405688 -0.24471931 -384.86517 0 1056100 -384.86517 -384.86517 -0.18347378 -0.042208881 -0.11266645 -0.395546 -384.86517 0 1056200 -384.86517 -384.86517 -0.061232027 -0.087423187 -0.091865069 -0.0044078253 -384.86517 0 1056300 -384.86517 -384.86517 -0.013203633 -0.05210741 0.002571634 0.0099248773 -384.86517 0 1056400 -384.86517 -384.86517 -0.003944033 -0.0024646581 -0.0066615954 -0.0027058456 -384.86517 0 1056500 -384.86517 -384.86517 -6.628208e-05 -0.00022971557 -4.4879559e-05 7.5748884e-05 -384.86517 0 1056600 -384.86517 -384.86517 1.1344193e-07 7.1626691e-08 1.7059647e-07 9.8102629e-08 -384.86517 0 1056659 -384.86517 -384.86517 -7.9566539e-09 -7.1465103e-09 -6.0632861e-09 -1.0660165e-08 -384.86517 0 Loop time of 1.2683 on 1 procs for 1180 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 = -384.860160696 -384.865173998 -384.865173998 Force two-norm initial, final = 0.738012 1.18882e-11 Force max component initial, final = 0.699469 8.22936e-12 Final line search alpha, max atom move = 1 8.22936e-12 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0834 | 1.0834 | 1.0834 | 0.0 | 85.42 Neigh | 0.037327 | 0.037327 | 0.037327 | 0.0 | 2.94 Comm | 0.036856 | 0.036856 | 0.036856 | 0.0 | 2.91 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.0012345 | 0.0012345 | 0.0012345 | 0.0 | 0.10 Other | | 0.1093 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056659 -384.93372 -384.93372 -262.16316 14.066515 46.994991 -847.55099 -384.93372 0 1056700 -384.93821 -384.93821 -49.12439 -148.12816 -8.4271321 9.1821226 -384.93821 0 1056800 -384.93843 -384.93843 -1.1080852 -8.9647553 4.3706285 1.2698713 -384.93843 0 1056900 -384.93843 -384.93843 0.51230143 0.22183119 0.88230322 0.43276989 -384.93843 0 1057000 -384.93843 -384.93843 0.2416471 -0.22091037 0.40626001 0.53959167 -384.93843 0 1057100 -384.93843 -384.93843 -0.26642333 -0.31181715 -0.18302413 -0.30442871 -384.93843 0 1057200 -384.93843 -384.93843 -0.0096209997 0.056053519 -0.072375858 -0.01254066 -384.93843 0 1057300 -384.93843 -384.93843 0.057410751 0.077052891 0.088071807 0.0071075547 -384.93843 0 1057400 -384.93843 -384.93843 0.0038141295 0.022156466 0.020596309 -0.031310386 -384.93843 0 1057500 -384.93843 -384.93843 0.00038126552 -0.0026793862 0.00089829773 0.002924885 -384.93843 0 1057600 -384.93843 -384.93843 -0.0052205437 -0.0053046045 -0.0021805036 -0.0081765229 -384.93843 0 1057700 -384.93843 -384.93843 0.00014153818 1.0279247e-05 0.00051369584 -9.9360548e-05 -384.93843 0 1057800 -384.93843 -384.93843 -8.6896166e-09 -2.8723633e-08 -1.2735815e-08 1.5390599e-08 -384.93843 0 1057833 -384.93843 -384.93843 -2.7567012e-09 -1.9193939e-08 8.9970314e-09 1.9268045e-09 -384.93843 0 Loop time of 1.23979 on 1 procs for 1174 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 = -384.933719702 -384.938429324 -384.938429324 Force two-norm initial, final = 0.694137 2.86521e-11 Force max component initial, final = 0.653928 1.48019e-11 Final line search alpha, max atom move = 1 1.48019e-11 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0641 | 1.0641 | 1.0641 | 0.0 | 85.83 Neigh | 0.032213 | 0.032213 | 0.032213 | 0.0 | 2.60 Comm | 0.035573 | 0.035573 | 0.035573 | 0.0 | 2.87 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.02 Modify | 0.0011706 | 0.0011706 | 0.0011706 | 0.0 | 0.09 Other | | 0.1065 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057833 -385.00298 -385.00298 -222.49915 -11.634467 95.538309 -751.4013 -385.00298 0 1057900 -385.00687 -385.00687 8.9975804 6.2843481 8.6766066 12.031786 -385.00687 0 1058000 -385.00694 -385.00694 -0.31290729 0.01858287 -1.5514027 0.59409799 -385.00694 0 1058100 -385.00694 -385.00694 -1.0931838 -1.6370108 -0.33152553 -1.3110151 -385.00694 0 1058200 -385.00694 -385.00694 0.0029278377 0.0026947017 -0.0013482857 0.0074370971 -385.00694 0 1058300 -385.00694 -385.00694 0.094957243 0.13803256 0.069778328 0.077060842 -385.00694 0 1058400 -385.00694 -385.00694 0.00067911008 0.00062534341 -0.00012523412 0.0015372209 -385.00694 0 1058500 -385.00694 -385.00694 0.00014391347 0.00031047719 0.00094290899 -0.00082164577 -385.00694 0 1058600 -385.00694 -385.00694 -5.3267574e-07 1.9407664e-07 -1.0287379e-06 -7.6336596e-07 -385.00694 0 1058696 -385.00694 -385.00694 -1.7156294e-09 1.1472636e-08 -1.8565637e-08 1.9461131e-09 -385.00694 0 Loop time of 0.917329 on 1 procs for 863 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 = -385.002978771 -385.006939749 -385.006939749 Force two-norm initial, final = 0.621427 1.97026e-11 Force max component initial, final = 0.57958 1.43154e-11 Final line search alpha, max atom move = 1 1.43154e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77624 | 0.77624 | 0.77624 | 0.0 | 84.62 Neigh | 0.034644 | 0.034644 | 0.034644 | 0.0 | 3.78 Comm | 0.026962 | 0.026962 | 0.026962 | 0.0 | 2.94 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.09 Other | | 0.07844 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058696 -385.063 -385.063 -181.98635 -57.271191 140.07366 -628.76152 -385.063 0 1058700 -385.06485 -385.06485 -734.1658 -544.87387 -960.85445 -696.76909 -385.06485 0 1058800 -385.0659 -385.0659 -1.7387371 -17.502205 1.5644119 10.721581 -385.0659 0 1058900 -385.06591 -385.06591 -2.0393999 0.051895387 -0.48908973 -5.6810054 -385.06591 0 1059000 -385.06591 -385.06591 0.11837078 0.085060098 0.22522268 0.04482956 -385.06591 0 1059100 -385.06591 -385.06591 -0.28430957 -0.39234996 -0.35128602 -0.10929272 -385.06591 0 1059200 -385.06591 -385.06591 0.0342208 0.061367808 0.063382595 -0.022088003 -385.06591 0 1059300 -385.06591 -385.06591 -0.097279331 -0.10194292 -0.11090384 -0.078991224 -385.06591 0 1059400 -385.06591 -385.06591 0.020083901 0.17211564 -0.18873202 0.076868086 -385.06591 0 1059500 -385.06591 -385.06591 0.0028002062 -0.0082467423 0.015222333 0.0014250282 -385.06591 0 1059600 -385.06591 -385.06591 -5.6321626e-05 -1.5912994e-05 -0.00017116254 1.8110654e-05 -385.06591 0 1059700 -385.06591 -385.06591 1.1271749e-05 1.3746311e-05 2.0852713e-05 -7.8377534e-07 -385.06591 0 1059774 -385.06591 -385.06591 -6.7782644e-08 -1.7375268e-07 -1.4578883e-08 -1.5016365e-08 -385.06591 0 Loop time of 1.12602 on 1 procs for 1078 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 = -385.063001109 -385.065913677 -385.065913677 Force two-norm initial, final = 0.530949 1.74275e-09 Force max component initial, final = 0.484871 4.05848e-10 Final line search alpha, max atom move = 1 4.05848e-10 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96528 | 0.96528 | 0.96528 | 0.0 | 85.72 Neigh | 0.030072 | 0.030072 | 0.030072 | 0.0 | 2.67 Comm | 0.032356 | 0.032356 | 0.032356 | 0.0 | 2.87 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.09 Other | | 0.09702 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059774 -385.10953 -385.10953 -134.3859 -110.59872 180.3874 -472.94639 -385.10953 0 1059800 -385.11112 -385.11112 21.817766 -33.878672 95.132528 4.1994418 -385.11112 0 1059900 -385.11127 -385.11127 0.64628175 1.7019137 1.1382016 -0.90127003 -385.11127 0 1060000 -385.11127 -385.11127 0.1865354 1.8408595 -0.88426732 -0.39698599 -385.11127 0 1060100 -385.11127 -385.11127 0.17681152 -0.11649034 0.49230959 0.15461531 -385.11127 0 1060200 -385.11127 -385.11127 -0.0058663882 -0.018040409 0.019698499 -0.019257255 -385.11127 0 1060300 -385.11127 -385.11127 0.046888129 -0.0032030161 0.065124832 0.07874257 -385.11127 0 1060400 -385.11127 -385.11127 0.018929552 -0.02212215 0.033449381 0.045461424 -385.11127 0 1060500 -385.11127 -385.11127 -0.036604384 -0.044170976 -0.0037555883 -0.061886589 -385.11127 0 1060600 -385.11127 -385.11127 -0.0091563152 0.012427328 -0.021907179 -0.017989095 -385.11127 0 1060700 -385.11127 -385.11127 -6.446043e-05 -0.00080922182 3.4989421e-05 0.00058085111 -385.11127 0 1060800 -385.11127 -385.11127 0.00037735143 0.00086143508 0.00055678843 -0.00028616923 -385.11127 0 1060900 -385.11127 -385.11127 -1.405228e-07 8.3567873e-07 -9.0198237e-07 -3.5526476e-07 -385.11127 0 1060921 -385.11127 -385.11127 4.2479397e-07 4.0842111e-07 4.2919773e-07 4.3676307e-07 -385.11127 0 Loop time of 1.17887 on 1 procs for 1147 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 = -385.10952815 -385.111273385 -385.111273385 Force two-norm initial, final = 0.423451 5.76313e-10 Force max component initial, final = 0.364646 3.36822e-10 Final line search alpha, max atom move = 1 3.36822e-10 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0134 | 1.0134 | 1.0134 | 0.0 | 85.96 Neigh | 0.030765 | 0.030765 | 0.030765 | 0.0 | 2.61 Comm | 0.033874 | 0.033874 | 0.033874 | 0.0 | 2.87 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.09 Other | | 0.09963 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060921 -385.13964 -385.13964 -86.551282 -168.32697 211.55307 -302.87995 -385.13964 0 1061000 -385.1404 -385.1404 0.50705123 -1.4555281 2.7183784 0.25830336 -385.1404 0 1061100 -385.14041 -385.14041 0.15240456 0.12160923 0.027016704 0.30858774 -385.14041 0 1061200 -385.14041 -385.14041 0.075592636 0.11875598 0.058970337 0.049051595 -385.14041 0 1061300 -385.14041 -385.14041 0.064928515 0.068231868 0.054769173 0.071784504 -385.14041 0 1061365 -385.14041 -385.14041 0.0010433612 0.0052265504 -0.00059128277 -0.0015051839 -385.14041 0 Loop time of 0.461623 on 1 procs for 444 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 = -385.139641033 -385.140410228 -385.140410228 Force two-norm initial, final = 0.326314 5.6534e-06 Force max component initial, final = 0.233493 4.02939e-06 Final line search alpha, max atom move = 1 4.02939e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39343 | 0.39343 | 0.39343 | 0.0 | 85.23 Neigh | 0.015418 | 0.015418 | 0.015418 | 0.0 | 3.34 Comm | 0.013302 | 0.013302 | 0.013302 | 0.0 | 2.88 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.09 Other | | 0.03897 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 1061365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061365 -385.1527 -385.1527 -34.463032 -214.91652 234.99728 -123.46985 -385.1527 0 1061400 -385.15289 -385.15289 4.6259408 3.9195828 5.6731916 4.2850481 -385.15289 0 1061500 -385.1529 -385.1529 0.21047452 -0.31311487 -0.088608481 1.0331469 -385.1529 0 1061600 -385.1529 -385.1529 0.047288438 0.14219896 0.023429138 -0.023762787 -385.1529 0 1061700 -385.1529 -385.1529 0.016032069 0.022114851 -0.0095330677 0.035514422 -385.1529 0 1061800 -385.1529 -385.1529 -0.01017559 -0.0079744223 -0.011598587 -0.010953761 -385.1529 0 1061900 -385.1529 -385.1529 0.00038122509 0.00014375173 0.00057526153 0.00042466202 -385.1529 0 1061919 -385.1529 -385.1529 -3.575453e-05 -3.0425453e-05 -4.1576906e-05 -3.5261232e-05 -385.1529 0 Loop time of 0.555465 on 1 procs for 554 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 = -385.152704602 -385.152898095 -385.152898095 Force two-norm initial, final = 0.266431 5.02941e-08 Force max component initial, final = 0.181144 3.20376e-08 Final line search alpha, max atom move = 1 3.20376e-08 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48356 | 0.48356 | 0.48356 | 0.0 | 87.05 Neigh | 0.0079086 | 0.0079086 | 0.0079086 | 0.0 | 1.42 Comm | 0.015596 | 0.015596 | 0.015596 | 0.0 | 2.81 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.09 Other | | 0.04776 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 1061919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061919 -385.15044 -385.15044 8.00389 -250.42293 246.5918 27.842795 -385.15044 0 1062000 -385.15052 -385.15052 -0.16004906 0.661374 0.039037499 -1.1805587 -385.15052 0 1062100 -385.15052 -385.15052 -0.13906756 -0.26758046 0.16027483 -0.30989705 -385.15052 0 1062200 -385.15052 -385.15052 -0.15677342 -0.13465165 -0.2609048 -0.074763808 -385.15052 0 1062300 -385.15052 -385.15052 -0.0092431699 0.085903436 -0.15198902 0.038356075 -385.15052 0 1062400 -385.15052 -385.15052 0.001959349 -0.0046315621 0.0053204161 0.0051891929 -385.15052 0 1062500 -385.15052 -385.15052 1.432364e-05 1.5546876e-05 3.0895843e-05 -3.4717999e-06 -385.15052 0 1062600 -385.15052 -385.15052 -2.436112e-07 3.5198329e-07 -3.5833032e-07 -7.2448658e-07 -385.15052 0 1062700 -385.15052 -385.15052 6.6992893e-08 7.983068e-08 6.7128479e-08 5.401952e-08 -385.15052 0 1062727 -385.15052 -385.15052 2.8959761e-10 3.1959694e-09 3.4006838e-09 -5.7278604e-09 -385.15052 0 Loop time of 0.82125 on 1 procs for 808 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 = -385.150444533 -385.150522282 -385.150522282 Force two-norm initial, final = 0.272098 6.2396e-12 Force max component initial, final = 0.193028 4.41509e-12 Final line search alpha, max atom move = 1 4.41509e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72174 | 0.72174 | 0.72174 | 0.0 | 87.88 Neigh | 0.0033174 | 0.0033174 | 0.0033174 | 0.0 | 0.40 Comm | 0.023016 | 0.023016 | 0.023016 | 0.0 | 2.80 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.10 Other | | 0.0722 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 1062727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062727 -385.13641 -385.13641 36.722993 -269.49651 245.03866 134.62683 -385.13641 0 1062800 -385.13663 -385.13663 0.66591471 9.4528054 4.3707046 -11.825766 -385.13663 0 1062900 -385.13663 -385.13663 -0.015245097 0.078717641 -0.16149396 0.037041026 -385.13663 0 1063000 -385.13663 -385.13663 0.0042068345 0.012043503 -0.0017227438 0.0022997445 -385.13663 0 1063100 -385.13663 -385.13663 -0.037180567 -0.036034329 -0.033857079 -0.041650294 -385.13663 0 1063165 -385.13663 -385.13663 0.00039009806 0.0005028856 0.00043418988 0.00023321871 -385.13663 0 Loop time of 0.455266 on 1 procs for 438 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 = -385.13641067 -385.136633178 -385.136633178 Force two-norm initial, final = 0.302586 6.34047e-07 Force max component initial, final = 0.207734 3.87787e-07 Final line search alpha, max atom move = 1 3.87787e-07 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38724 | 0.38724 | 0.38724 | 0.0 | 85.06 Neigh | 0.016304 | 0.016304 | 0.016304 | 0.0 | 3.58 Comm | 0.013219 | 0.013219 | 0.013219 | 0.0 | 2.90 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.09 Other | | 0.038 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 1063165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063165 -385.11475 -385.11475 52.021924 -266.33799 230.79593 191.60783 -385.11475 0 1063200 -385.11513 -385.11513 1.8005437 -25.087688 10.906138 19.583181 -385.11513 0 1063300 -385.11514 -385.11514 0.28030754 1.0102366 0.085627224 -0.25494122 -385.11514 0 1063400 -385.11514 -385.11514 -0.48617908 -0.59893318 -0.46081001 -0.39879405 -385.11514 0 1063500 -385.11514 -385.11514 -0.052756121 -0.084998416 -0.060759163 -0.012510783 -385.11514 0 1063600 -385.11514 -385.11514 -0.00079085811 -0.001128555 -0.00092050052 -0.00032351883 -385.11514 0 1063700 -385.11514 -385.11514 -3.6334629e-06 6.564348e-05 -2.839969e-05 -4.8144179e-05 -385.11514 0 1063800 -385.11514 -385.11514 1.1412902e-07 7.6993023e-07 -3.5759211e-07 -6.995106e-08 -385.11514 0 1063835 -385.11514 -385.11514 -3.3495115e-08 -2.8397621e-08 -2.1397947e-08 -5.0689777e-08 -385.11514 0 Loop time of 0.739568 on 1 procs for 670 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.114754615 -385.115143661 -385.115143661 Force two-norm initial, final = 0.316093 5.95123e-11 Force max component initial, final = 0.205309 3.90719e-11 Final line search alpha, max atom move = 1 3.90719e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63581 | 0.63581 | 0.63581 | 0.0 | 85.97 Neigh | 0.017394 | 0.017394 | 0.017394 | 0.0 | 2.35 Comm | 0.020911 | 0.020911 | 0.020911 | 0.0 | 2.83 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.10 Other | | 0.06458 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 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 : 1063835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063835 -385.08924 -385.08924 71.413748 -216.28321 207.52919 222.99527 -385.08924 0 1063900 -385.08971 -385.08971 -10.383322 -20.759573 5.5782653 -15.968659 -385.08971 0 1064000 -385.08971 -385.08971 0.28787804 0.14495512 -0.053179816 0.77185882 -385.08971 0 1064100 -385.08971 -385.08971 0.0058998929 0.058833142 -0.0077436782 -0.033389785 -385.08971 0 1064200 -385.08971 -385.08971 0.00022339145 0.0012527036 0.0037251926 -0.0043077218 -385.08971 0 1064300 -385.08971 -385.08971 4.1513939e-06 -3.3759148e-05 -1.4934569e-05 6.1147898e-05 -385.08971 0 1064400 -385.08971 -385.08971 4.1840541e-08 -7.9238289e-09 7.719809e-08 5.6247363e-08 -385.08971 0 1064434 -385.08971 -385.08971 -6.5078043e-09 -7.7337647e-09 -1.1316941e-08 -4.7270719e-10 -385.08971 0 Loop time of 0.622402 on 1 procs for 599 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 = -385.089242723 -385.089713727 -385.089713727 Force two-norm initial, final = 0.297915 1.13519e-11 Force max component initial, final = 0.171909 8.72322e-12 Final line search alpha, max atom move = 1 8.72322e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53408 | 0.53408 | 0.53408 | 0.0 | 85.81 Neigh | 0.016713 | 0.016713 | 0.016713 | 0.0 | 2.69 Comm | 0.018044 | 0.018044 | 0.018044 | 0.0 | 2.90 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.10 Other | | 0.05284 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 1064434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064434 -385.06289 -385.06289 99.815338 -123.04046 178.63902 243.84746 -385.06289 0 1064500 -385.06337 -385.06337 -7.3938707 -30.621924 2.5188904 5.9214217 -385.06337 0 1064600 -385.06337 -385.06337 0.28296365 -0.2042753 1.1374769 -0.084310638 -385.06337 0 1064700 -385.06337 -385.06337 0.062728443 0.71106783 -1.1512258 0.62834328 -385.06337 0 1064800 -385.06337 -385.06337 -0.071852992 -1.0063822 0.096919738 0.69390346 -385.06337 0 1064900 -385.06337 -385.06337 0.14678545 0.124196 0.026076943 0.2900834 -385.06337 0 1065000 -385.06337 -385.06337 0.039503007 0.01380031 0.063092793 0.041615919 -385.06337 0 1065075 -385.06337 -385.06337 -0.022289046 -0.050901145 0.0048153371 -0.020781331 -385.06337 0 Loop time of 0.684607 on 1 procs for 641 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 = -385.062892003 -385.063374339 -385.063374339 Force two-norm initial, final = 0.26336 4.76747e-05 Force max component initial, final = 0.187996 3.92531e-05 Final line search alpha, max atom move = 1 3.92531e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57915 | 0.57915 | 0.57915 | 0.0 | 84.60 Neigh | 0.026284 | 0.026284 | 0.026284 | 0.0 | 3.84 Comm | 0.020205 | 0.020205 | 0.020205 | 0.0 | 2.95 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.09 Other | | 0.0582 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1065075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065075 -385.03831 -385.03831 121.22027 -28.609432 142.61101 249.65922 -385.03831 0 1065100 -385.03869 -385.03869 -33.092492 -41.159199 -32.240985 -25.877293 -385.03869 0 1065200 -385.03872 -385.03872 -1.9635402 -2.8845779 0.05814695 -3.0641896 -385.03872 0 1065300 -385.03872 -385.03872 -0.023468837 0.2478103 -0.24308345 -0.075133364 -385.03872 0 1065400 -385.03872 -385.03872 0.14457289 0.075566903 0.27606019 0.082091562 -385.03872 0 1065500 -385.03872 -385.03872 0.015516065 0.046712599 -0.07082155 0.070657145 -385.03872 0 1065509 -385.03872 -385.03872 0.014179087 -0.00061859927 0.017032606 0.026123254 -385.03872 0 Loop time of 0.455608 on 1 procs for 434 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 = -385.038306429 -385.038723737 -385.038723737 Force two-norm initial, final = 0.233839 3.19423e-05 Force max component initial, final = 0.192495 2.01415e-05 Final line search alpha, max atom move = 1 2.01415e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38449 | 0.38449 | 0.38449 | 0.0 | 84.39 Neigh | 0.018935 | 0.018935 | 0.018935 | 0.0 | 4.16 Comm | 0.013388 | 0.013388 | 0.013388 | 0.0 | 2.94 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.09 Other | | 0.03827 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22458 ave 22458 max 22458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22458 Ave neighs/atom = 193.603 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 : 1065509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065509 -385.018 -385.018 116.94962 27.716348 99.050852 224.08167 -385.018 0 1065600 -385.01828 -385.01828 1.4804715 0.39705499 3.8843635 0.1599959 -385.01828 0 1065700 -385.01828 -385.01828 0.035573472 -0.049989577 -0.094029149 0.25073914 -385.01828 0 1065800 -385.01828 -385.01828 -0.01186135 -0.0010560404 -0.087053311 0.052525303 -385.01828 0 1065900 -385.01828 -385.01828 -0.014158591 -0.016995625 -0.013779378 -0.011700772 -385.01828 0 1066000 -385.01828 -385.01828 -2.1528868e-06 -3.2880232e-06 -5.1596378e-06 1.9890006e-06 -385.01828 0 1066100 -385.01828 -385.01828 -1.5546026e-07 -7.9489901e-08 -2.08748e-07 -1.7814287e-07 -385.01828 0 1066156 -385.01828 -385.01828 2.7492828e-09 -4.8718617e-08 2.0803999e-08 3.6162467e-08 -385.01828 0 Loop time of 0.686099 on 1 procs for 647 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 = -385.017998028 -385.018280221 -385.018280221 Force two-norm initial, final = 0.197919 5.05585e-11 Force max component initial, final = 0.172795 3.75729e-11 Final line search alpha, max atom move = 1 3.75729e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59365 | 0.59365 | 0.59365 | 0.0 | 86.53 Neigh | 0.012198 | 0.012198 | 0.012198 | 0.0 | 1.78 Comm | 0.01949 | 0.01949 | 0.01949 | 0.0 | 2.84 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.10 Other | | 0.05997 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1066156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066156 -385.00437 -385.00437 85.939174 40.98352 51.113061 165.72094 -385.00437 0 1066200 -385.00449 -385.00449 -0.15446491 1.2085666 -4.3545509 2.6825896 -385.00449 0 1066300 -385.00449 -385.00449 -0.67898112 -1.6736595 -0.33462915 -0.028654709 -385.00449 0 1066400 -385.00449 -385.00449 0.52586371 0.67583269 2.0993741 -1.1976156 -385.00449 0 1066500 -385.00449 -385.00449 0.028202502 -0.0057117149 0.088712326 0.001606895 -385.00449 0 1066600 -385.00449 -385.00449 -0.033916715 -0.039744853 -0.031188647 -0.030816644 -385.00449 0 1066700 -385.00449 -385.00449 -1.2135529e-06 6.6148844e-06 -6.0391359e-06 -4.2164072e-06 -385.00449 0 1066704 -385.00449 -385.00449 -2.3898238e-05 2.7494967e-05 -1.580512e-05 -8.338456e-05 -385.00449 0 Loop time of 0.561091 on 1 procs for 548 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.004368794 -385.004491344 -385.004491344 Force two-norm initial, final = 0.141337 7.44429e-08 Force max component initial, final = 0.127807 6.43072e-08 Final line search alpha, max atom move = 1 6.43072e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48591 | 0.48591 | 0.48591 | 0.0 | 86.60 Neigh | 0.0094612 | 0.0094612 | 0.0094612 | 0.0 | 1.69 Comm | 0.016059 | 0.016059 | 0.016059 | 0.0 | 2.86 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.09 Other | | 0.04901 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 1066704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066704 -384.99903 -384.99903 37.564603 32.829713 1.4133487 78.450748 -384.99903 0 1066800 -384.99905 -384.99905 -2.3240832 -2.8714 -1.7262628 -2.3745868 -384.99905 0 1066900 -384.99905 -384.99905 -0.27226895 -0.082246038 -0.25025035 -0.48431047 -384.99905 0 1067000 -384.99905 -384.99905 0.066104691 0.018680753 0.22354529 -0.043911968 -384.99905 0 1067100 -384.99905 -384.99905 -0.0086122989 -0.009109179 -0.027689299 0.010961581 -384.99905 0 1067200 -384.99905 -384.99905 -0.00045546155 0.0010779085 -0.0010087303 -0.0014355629 -384.99905 0 1067300 -384.99905 -384.99905 -2.572064e-05 4.824694e-05 -0.00015290431 2.7495444e-05 -384.99905 0 1067400 -384.99905 -384.99905 -4.3119351e-07 -4.2431487e-07 -5.927781e-07 -2.7648755e-07 -384.99905 0 1067452 -384.99905 -384.99905 -1.5665339e-07 -6.3181455e-07 -7.3394891e-08 2.3524927e-07 -384.99905 0 Loop time of 0.78351 on 1 procs for 748 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 = -384.99903205 -384.999052434 -384.999052434 Force two-norm initial, final = 0.0664908 5.3243e-10 Force max component initial, final = 0.060508 4.87316e-10 Final line search alpha, max atom move = 1 4.87316e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68824 | 0.68824 | 0.68824 | 0.0 | 87.84 Neigh | 0.003088 | 0.003088 | 0.003088 | 0.0 | 0.39 Comm | 0.021806 | 0.021806 | 0.021806 | 0.0 | 2.78 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.10 Other | | 0.06947 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1067452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067452 -385.00204 -385.00204 -27.409631 7.4491286 -51.541646 -38.136375 -385.00204 0 1067500 -385.00209 -385.00209 0.41766842 1.8834094 -5.1793524 4.5489482 -385.00209 0 1067600 -385.00209 -385.00209 -0.8915551 -0.69624179 -0.49461196 -1.4838115 -385.00209 0 1067700 -385.00209 -385.00209 -0.45275458 -0.34408135 -0.86329923 -0.15088316 -385.00209 0 1067800 -385.00209 -385.00209 -0.23954163 0.0035459679 -0.16537402 -0.55679685 -385.00209 0 1067900 -385.00209 -385.00209 -7.923793e-05 0.079780792 -0.10866035 0.02864184 -385.00209 0 1068000 -385.00209 -385.00209 -0.0061497246 -0.04664459 0.023414312 0.0047811039 -385.00209 0 1068100 -385.00209 -385.00209 -0.029964217 0.0061513486 -0.048733186 -0.047310813 -385.00209 0 1068200 -385.00209 -385.00209 0.0013241833 0.0045535398 -0.0097715385 0.0091905485 -385.00209 0 1068300 -385.00209 -385.00209 7.1466175e-05 6.6127832e-05 7.6856831e-05 7.1413861e-05 -385.00209 0 1068400 -385.00209 -385.00209 4.7831762e-09 7.4842804e-08 -5.9719557e-08 -7.7371882e-10 -385.00209 0 1068486 -385.00209 -385.00209 1.2278109e-08 7.3723644e-09 7.6579105e-09 2.1804051e-08 -385.00209 0 Loop time of 0.997242 on 1 procs for 1034 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 = -385.002044531 -385.002087008 -385.002087008 Force two-norm initial, final = 0.0555242 3.91134e-11 Force max component initial, final = 0.0397548 1.68175e-11 Final line search alpha, max atom move = 1 1.68175e-11 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8783 | 0.8783 | 0.8783 | 0.0 | 88.07 Neigh | 0.0034049 | 0.0034049 | 0.0034049 | 0.0 | 0.34 Comm | 0.027836 | 0.027836 | 0.027836 | 0.0 | 2.79 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.10 Other | | 0.08651 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068486 -385.01208 -385.01208 -94.57761 -20.00299 -102.03682 -161.69302 -385.01208 0 1068500 -385.01227 -385.01227 0.23660812 6.4578703 -7.2469416 1.4988957 -385.01227 0 1068600 -385.0123 -385.0123 3.820898 1.9775559 5.254623 4.2305152 -385.0123 0 1068700 -385.0123 -385.0123 0.26996847 0.3034575 0.22418606 0.28226184 -385.0123 0 1068800 -385.0123 -385.0123 0.098676628 0.37141859 -0.090115928 0.014727221 -385.0123 0 1068900 -385.0123 -385.0123 -0.00020330001 -0.00019100926 -0.00076824181 0.00034935103 -385.0123 0 1069000 -385.0123 -385.0123 -7.3162367e-06 -2.4536526e-05 -5.2225624e-06 7.8103784e-06 -385.0123 0 1069100 -385.0123 -385.0123 1.394394e-07 1.8755667e-07 1.5870155e-07 7.2059984e-08 -385.0123 0 1069200 -385.0123 -385.0123 -1.8497254e-09 -3.0206884e-09 3.1729098e-10 -2.8457787e-09 -385.0123 0 1069227 -385.0123 -385.0123 3.8697419e-09 5.4993841e-09 5.4774329e-09 6.3240861e-10 -385.0123 0 Loop time of 0.758532 on 1 procs for 741 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 = -385.012083182 -385.012298507 -385.012298507 Force two-norm initial, final = 0.156226 7.26821e-12 Force max component initial, final = 0.124713 4.24116e-12 Final line search alpha, max atom move = 1 4.24116e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64912 | 0.64912 | 0.64912 | 0.0 | 85.58 Neigh | 0.021417 | 0.021417 | 0.021417 | 0.0 | 2.82 Comm | 0.022005 | 0.022005 | 0.022005 | 0.0 | 2.90 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.10 Other | | 0.06512 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 1069227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069227 -385.02751 -385.02751 -143.80132 -10.785732 -147.4028 -273.21541 -385.02751 0 1069300 -385.02799 -385.02799 -2.3319254 19.964026 -4.7027245 -22.257078 -385.02799 0 1069400 -385.028 -385.028 -0.35492785 -1.4646504 1.4382142 -1.0383474 -385.028 0 1069500 -385.028 -385.028 -0.01634713 -0.33768016 0.020543203 0.26809556 -385.028 0 1069600 -385.028 -385.028 -0.029681444 -0.052176079 -0.06150618 0.024637928 -385.028 0 1069700 -385.028 -385.028 0.0014108241 -0.00046593618 0.0064861893 -0.001787781 -385.028 0 1069800 -385.028 -385.028 1.8460888e-05 6.7349118e-05 -3.4449556e-06 -8.521498e-06 -385.028 0 1069900 -385.028 -385.028 -1.4453444e-06 -1.8615707e-06 -9.4002157e-07 -1.5344408e-06 -385.028 0 1070000 -385.028 -385.028 -4.3628994e-08 -9.18029e-08 2.8644246e-07 -3.2552654e-07 -385.028 0 1070070 -385.028 -385.028 -2.7828725e-08 -5.3560049e-08 -1.5595969e-08 -1.4330157e-08 -385.028 0 Loop time of 0.921508 on 1 procs for 843 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 = -385.027513723 -385.028003298 -385.028003298 Force two-norm initial, final = 0.249385 4.45128e-11 Force max component initial, final = 0.210708 4.12979e-11 Final line search alpha, max atom move = 1 4.12979e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77021 | 0.77021 | 0.77021 | 0.0 | 83.58 Neigh | 0.044088 | 0.044088 | 0.044088 | 0.0 | 4.78 Comm | 0.02753 | 0.02753 | 0.02753 | 0.0 | 2.99 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.10 Other | | 0.07859 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070070 -385.0469 -385.0469 -163.17339 49.918713 -188.31557 -351.12332 -385.0469 0 1070100 -385.04755 -385.04755 13.346942 13.189572 13.391349 13.459906 -385.04755 0 1070200 -385.04762 -385.04762 -1.4796829 -3.1087028 -1.2482126 -0.082133185 -385.04762 0 1070300 -385.04762 -385.04762 -1.0562776 -0.67029256 -1.8707256 -0.62781452 -385.04762 0 1070400 -385.04762 -385.04762 -0.41097629 -0.44053602 -0.51745372 -0.27493914 -385.04762 0 1070500 -385.04762 -385.04762 0.034297012 0.027795918 0.097698069 -0.02260295 -385.04762 0 1070600 -385.04762 -385.04762 -4.4258018e-05 -0.0047240764 0.0029700403 0.001621262 -385.04762 0 1070700 -385.04762 -385.04762 -6.4532416e-05 0.00052491956 0.00029265723 -0.001011174 -385.04762 0 1070765 -385.04762 -385.04762 0.00057208043 0.00067646308 0.00069438703 0.00034539119 -385.04762 0 Loop time of 0.729321 on 1 procs for 695 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.046896649 -385.047619335 -385.047619335 Force two-norm initial, final = 0.320305 8.09517e-07 Force max component initial, final = 0.270748 5.35372e-07 Final line search alpha, max atom move = 1 5.35372e-07 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61611 | 0.61611 | 0.61611 | 0.0 | 84.48 Neigh | 0.027693 | 0.027693 | 0.027693 | 0.0 | 3.80 Comm | 0.021582 | 0.021582 | 0.021582 | 0.0 | 2.96 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.09 Other | | 0.06312 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 Neighbor list builds = 58 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 : 1070765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070765 -385.06831 -385.06831 -151.72407 135.67923 -222.09979 -368.75164 -385.06831 0 1070800 -385.06901 -385.06901 2.271339 -2.6806134 -23.265908 32.760538 -385.06901 0 1070900 -385.0691 -385.0691 -6.6239408 -26.439262 4.0078211 2.5596184 -385.0691 0 1071000 -385.0691 -385.0691 -0.15046602 0.29953219 0.090650327 -0.84158057 -385.0691 0 1071100 -385.0691 -385.0691 0.29437556 0.23377311 0.22240156 0.42695201 -385.0691 0 1071200 -385.0691 -385.0691 0.030062197 0.022916575 0.031946011 0.035324006 -385.0691 0 1071300 -385.0691 -385.0691 -0.014272614 -0.01535407 0.030236502 -0.057700274 -385.0691 0 1071400 -385.0691 -385.0691 -0.0021927086 -0.0025180302 -0.0025956446 -0.0014644509 -385.0691 0 1071500 -385.0691 -385.0691 -0.00024498113 0.00010343866 -2.4123654e-05 -0.00081425841 -385.0691 0 1071600 -385.0691 -385.0691 3.9815126e-08 -2.7964905e-07 -7.5759396e-08 4.7485382e-07 -385.0691 0 1071660 -385.0691 -385.0691 -6.1874396e-09 -4.2322264e-10 2.0129498e-08 -3.8268595e-08 -385.0691 0 Loop time of 0.94943 on 1 procs for 895 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 = -385.06831203 -385.06910471 -385.06910471 Force two-norm initial, final = 0.357887 3.34499e-11 Force max component initial, final = 0.28429 2.95062e-11 Final line search alpha, max atom move = 1 2.95062e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80942 | 0.80942 | 0.80942 | 0.0 | 85.25 Neigh | 0.026919 | 0.026919 | 0.026919 | 0.0 | 2.84 Comm | 0.027908 | 0.027908 | 0.027908 | 0.0 | 2.94 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.09 Other | | 0.08412 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22474 ave 22474 max 22474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22474 Ave neighs/atom = 193.741 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 : 1071660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071660 -385.08861 -385.08861 -121.73039 210.81408 -249.98357 -326.02169 -385.08861 0 1071700 -385.08923 -385.08923 8.7631563 14.534983 -29.467846 41.222333 -385.08923 0 1071800 -385.08927 -385.08927 2.9556611 0.95916598 4.7976246 3.1101928 -385.08927 0 1071900 -385.08927 -385.08927 0.29088394 0.19743407 0.0026527603 0.67256499 -385.08927 0 1072000 -385.08927 -385.08927 0.099467034 -0.13304577 0.1736088 0.25783808 -385.08927 0 1072100 -385.08927 -385.08927 0.0071437397 -0.0018591596 0.0068925299 0.016397849 -385.08927 0 1072200 -385.08927 -385.08927 0.0010182594 0.0044337869 0.0035416488 -0.0049206574 -385.08927 0 1072300 -385.08927 -385.08927 0.00049630919 0.00092032776 -0.00015864709 0.00072724691 -385.08927 0 1072369 -385.08927 -385.08927 -4.2288861e-07 1.321482e-05 -5.4342771e-06 -9.0492088e-06 -385.08927 0 Loop time of 0.764423 on 1 procs for 709 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 = -385.088607068 -385.089274755 -385.089274755 Force two-norm initial, final = 0.363739 6.49828e-08 Force max component initial, final = 0.251304 1.58983e-08 Final line search alpha, max atom move = 1 1.58983e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65339 | 0.65339 | 0.65339 | 0.0 | 85.47 Neigh | 0.021403 | 0.021403 | 0.021403 | 0.0 | 2.80 Comm | 0.022397 | 0.022397 | 0.022397 | 0.0 | 2.93 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.10 Other | | 0.06635 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22502 ave 22502 max 22502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22502 Ave neighs/atom = 193.983 Neighbor list builds = 43 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 : 1072369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072369 -385.1033 -385.1033 -77.532777 254.16849 -267.78712 -218.9797 -385.1033 0 1072400 -385.10363 -385.10363 1.1374166 1.368075 4.7548144 -2.7106395 -385.10363 0 1072500 -385.10366 -385.10366 1.0349119 2.9837489 1.5016041 -1.3806173 -385.10366 0 1072600 -385.10366 -385.10366 -0.80878486 1.0589278 -0.87749743 -2.6077849 -385.10366 0 1072700 -385.10366 -385.10366 -0.22926191 -0.62510942 0.1622863 -0.2249626 -385.10366 0 1072800 -385.10366 -385.10366 0.068276588 0.086934057 0.00061951382 0.11727619 -385.10366 0 1072899 -385.10366 -385.10366 0.044580501 0.042467895 0.018795727 0.072477881 -385.10366 0 Loop time of 0.544804 on 1 procs for 530 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 = -385.103302689 -385.103656264 -385.103656264 Force two-norm initial, final = 0.334875 6.91835e-05 Force max component initial, final = 0.206385 5.58633e-05 Final line search alpha, max atom move = 1 5.58633e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46158 | 0.46158 | 0.46158 | 0.0 | 84.72 Neigh | 0.021013 | 0.021013 | 0.021013 | 0.0 | 3.86 Comm | 0.015958 | 0.015958 | 0.015958 | 0.0 | 2.93 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.09 Other | | 0.04566 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22502 ave 22502 max 22502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22502 Ave neighs/atom = 193.983 Neighbor list builds = 44 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 : 1072899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072899 -385.10724 -385.10724 -17.006323 271.87116 -271.75864 -51.131489 -385.10724 0 1072900 -385.10732 -385.10732 37.758005 52.148005 5.900206 55.225803 -385.10732 0 1073000 -385.10735 -385.10735 -0.39661216 -0.69657914 0.17053629 -0.66379363 -385.10735 0 1073100 -385.10735 -385.10735 0.15662649 0.27121266 -0.069504222 0.26817104 -385.10735 0 1073200 -385.10735 -385.10735 0.17311818 0.25854716 -0.015017923 0.27582531 -385.10735 0 1073300 -385.10735 -385.10735 0.021366932 0.035403773 0.012643854 0.016053169 -385.10735 0 1073400 -385.10735 -385.10735 -0.001396076 -0.0015835038 -0.00088511621 -0.0017196078 -385.10735 0 1073500 -385.10735 -385.10735 -1.191837e-06 1.4781282e-06 -1.8599573e-06 -3.1936818e-06 -385.10735 0 1073600 -385.10735 -385.10735 -1.932554e-07 -1.375239e-06 7.8070767e-07 1.4765147e-08 -385.10735 0 1073675 -385.10735 -385.10735 5.7122125e-09 1.3141135e-08 1.3321954e-09 2.6633071e-09 -385.10735 0 Loop time of 0.831149 on 1 procs for 776 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 = -385.107241375 -385.107351867 -385.107351867 Force two-norm initial, final = 0.299417 1.34042e-11 Force max component initial, final = 0.209514 1.01231e-11 Final line search alpha, max atom move = 1 1.01231e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72534 | 0.72534 | 0.72534 | 0.0 | 87.27 Neigh | 0.0066507 | 0.0066507 | 0.0066507 | 0.0 | 0.80 Comm | 0.023958 | 0.023958 | 0.023958 | 0.0 | 2.88 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.10 Other | | 0.07422 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22514 ave 22514 max 22514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22514 Ave neighs/atom = 194.086 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073675 -385.09618 -385.09618 59.356791 266.81714 -257.93729 169.19053 -385.09618 0 1073700 -385.09641 -385.09641 7.3272421 0.99669013 18.970332 2.0147044 -385.09641 0 1073800 -385.09643 -385.09643 -2.1082222 -1.6302456 -2.6036626 -2.0907584 -385.09643 0 1073900 -385.09643 -385.09643 0.11473796 0.13772543 -0.67450341 0.88099187 -385.09643 0 1074000 -385.09643 -385.09643 0.027391642 0.025417708 0.012379105 0.044378114 -385.09643 0 1074100 -385.09643 -385.09643 0.014900357 0.0078359892 0.020535336 0.016329747 -385.09643 0 1074200 -385.09643 -385.09643 4.9076418e-05 1.4130841e-05 7.6084707e-05 5.7013706e-05 -385.09643 0 1074300 -385.09643 -385.09643 3.2664306e-07 2.2254079e-07 7.5128019e-07 6.1081977e-09 -385.09643 0 1074400 -385.09643 -385.09643 -2.5993721e-08 -1.6927315e-08 -1.2922928e-08 -4.8130919e-08 -385.09643 0 1074444 -385.09643 -385.09643 -9.4385715e-09 5.2815473e-11 -1.8037179e-08 -1.0331351e-08 -385.09643 0 Loop time of 0.805689 on 1 procs for 769 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 = -385.096178934 -385.096433151 -385.096433151 Force two-norm initial, final = 0.317328 1.91142e-11 Force max component initial, final = 0.205615 1.39056e-11 Final line search alpha, max atom move = 1 1.39056e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70315 | 0.70315 | 0.70315 | 0.0 | 87.27 Neigh | 0.0081882 | 0.0081882 | 0.0081882 | 0.0 | 1.02 Comm | 0.02264 | 0.02264 | 0.02264 | 0.0 | 2.81 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.09 Other | | 0.07079 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22502 ave 22502 max 22502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22502 Ave neighs/atom = 193.983 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074444 -385.06816 -385.06816 141.80162 238.8436 -229.65433 416.21559 -385.06816 0 1074500 -385.06919 -385.06919 6.9729648 -20.207172 17.694684 23.431383 -385.06919 0 1074600 -385.06923 -385.06923 -4.3856913 -9.1068697 -0.58962415 -3.4605802 -385.06923 0 1074700 -385.06923 -385.06923 -0.33366007 -0.12883066 0.4227147 -1.2948642 -385.06923 0 1074800 -385.06923 -385.06923 -0.059139023 0.054520817 -0.15286608 -0.079071806 -385.06923 0 1074900 -385.06923 -385.06923 0.082993451 0.13081163 0.015478849 0.10268987 -385.06923 0 1075000 -385.06923 -385.06923 -0.093664671 -0.1004926 -0.1118699 -0.068631516 -385.06923 0 1075100 -385.06923 -385.06923 0.0012068993 -0.0025744746 -0.011600278 0.01779545 -385.06923 0 1075200 -385.06923 -385.06923 -4.749937e-05 -0.00072676334 -0.0012803332 0.0018645984 -385.06923 0 1075300 -385.06923 -385.06923 -3.0256658e-07 -4.7606994e-07 -3.5372006e-07 -7.7909733e-08 -385.06923 0 1075400 -385.06923 -385.06923 3.0171266e-08 4.2599668e-08 3.1309429e-08 1.6604701e-08 -385.06923 0 1075401 -385.06923 -385.06923 -8.7700318e-09 -4.1423384e-09 -3.391463e-09 -1.8776294e-08 -385.06923 0 Loop time of 0.960136 on 1 procs for 957 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 = -385.0681557 -385.069227848 -385.069227848 Force two-norm initial, final = 0.42251 2.43686e-11 Force max component initial, final = 0.32076 1.44678e-11 Final line search alpha, max atom move = 1 1.44678e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82507 | 0.82507 | 0.82507 | 0.0 | 85.93 Neigh | 0.024089 | 0.024089 | 0.024089 | 0.0 | 2.51 Comm | 0.027839 | 0.027839 | 0.027839 | 0.0 | 2.90 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.10 Other | | 0.08201 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 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 : 1075401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075401 -385.02455 -385.02455 219.67261 191.84144 -187.66298 654.83936 -385.02455 0 1075500 -385.027 -385.027 -45.833136 -36.694404 -49.873668 -50.931335 -385.027 0 1075600 -385.02702 -385.02702 0.18211951 0.29053065 0.81960879 -0.56378092 -385.02702 0 1075700 -385.02702 -385.02702 -0.10248379 -0.050790134 -0.13179928 -0.12486195 -385.02702 0 1075795 -385.02702 -385.02702 0.018729548 0.028858936 0.023831527 0.0034981818 -385.02702 0 Loop time of 0.431896 on 1 procs for 394 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 = -385.024551402 -385.027016874 -385.027016874 Force two-norm initial, final = 0.568735 3.79801e-05 Force max component initial, final = 0.504738 2.22488e-05 Final line search alpha, max atom move = 1 2.22488e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35563 | 0.35563 | 0.35563 | 0.0 | 82.34 Neigh | 0.025973 | 0.025973 | 0.025973 | 0.0 | 6.01 Comm | 0.013254 | 0.013254 | 0.013254 | 0.0 | 3.07 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.09 Other | | 0.0366 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1075795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075795 -384.96932 -384.96932 277.29454 132.28824 -137.24844 836.84381 -384.96932 0 1075800 -384.97196 -384.97196 -342.14943 -327.60526 -252.86057 -445.98244 -384.97196 0 1075900 -384.97327 -384.97327 12.096162 23.574404 27.306278 -14.592196 -384.97327 0 1076000 -384.97328 -384.97328 1.7835835 0.085457389 4.152751 1.112542 -384.97328 0 1076100 -384.97328 -384.97328 -0.14862227 1.1633552 -1.1710414 -0.43818064 -384.97328 0 1076200 -384.97328 -384.97328 0.26313245 0.28593903 0.095949388 0.40750893 -384.97328 0 1076300 -384.97328 -384.97328 0.0052962511 0.0058014327 0.0080402578 0.0020470626 -384.97328 0 1076400 -384.97328 -384.97328 0.00027268781 -3.9214831e-06 0.00062391694 0.00019806799 -384.97328 0 1076500 -384.97328 -384.97328 -2.5350065e-07 2.1242975e-06 9.2886613e-06 -1.2173461e-05 -384.97328 0 1076575 -384.97328 -384.97328 5.7135601e-10 8.8836248e-09 -1.7573915e-08 1.0404359e-08 -384.97328 0 Loop time of 0.792033 on 1 procs for 780 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 = -384.969321938 -384.973283359 -384.973283359 Force two-norm initial, final = 0.693843 2.67739e-11 Force max component initial, final = 0.645178 1.35555e-11 Final line search alpha, max atom move = 1 1.35555e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66763 | 0.66763 | 0.66763 | 0.0 | 84.29 Neigh | 0.03156 | 0.03156 | 0.03156 | 0.0 | 3.98 Comm | 0.023896 | 0.023896 | 0.023896 | 0.0 | 3.02 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.09 Other | | 0.06806 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076575 -384.90719 -384.90719 300.10745 61.051777 -88.511257 927.78181 -384.90719 0 1076600 -384.91172 -384.91172 -25.613217 -13.397827 -21.562831 -41.878994 -384.91172 0 1076700 -384.91207 -384.91207 3.6819633 5.056267 3.1553381 2.8342848 -384.91207 0 1076800 -384.91207 -384.91207 -1.166805 -1.0513452 -2.0411949 -0.40787476 -384.91207 0 1076900 -384.91207 -384.91207 -0.17357361 -0.14322328 -0.14620912 -0.23128842 -384.91207 0 1077000 -384.91207 -384.91207 -0.082699903 -0.43090401 0.42195202 -0.23914773 -384.91207 0 1077100 -384.91207 -384.91207 -0.049184101 -0.068390906 -0.020764238 -0.05839716 -384.91207 0 1077200 -384.91207 -384.91207 -0.019477637 -0.063877591 -0.0010076968 0.0064523762 -384.91207 0 1077300 -384.91207 -384.91207 -0.0048400051 -0.024402233 -0.0091583301 0.019040548 -384.91207 0 1077400 -384.91207 -384.91207 -0.0053801448 -0.0051295227 -0.00773387 -0.0032770416 -384.91207 0 1077500 -384.91207 -384.91207 -0.00010459778 -7.5130825e-05 -0.00016805281 -7.0609715e-05 -384.91207 0 1077600 -384.91207 -384.91207 -4.3291265e-05 7.8084408e-06 5.2437196e-06 -0.00014292596 -384.91207 0 1077700 -384.91207 -384.91207 2.3157066e-09 7.9215314e-09 -1.262542e-08 1.1651008e-08 -384.91207 0 1077786 -384.91207 -384.91207 5.7176502e-10 -2.5510472e-09 6.6883558e-09 -2.4220135e-09 -384.91207 0 Loop time of 1.25373 on 1 procs for 1211 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 = -384.907191542 -384.912073744 -384.912073744 Force two-norm initial, final = 0.759072 7.1909e-12 Force max component initial, final = 0.715506 5.16024e-12 Final line search alpha, max atom move = 1 5.16024e-12 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0702 | 1.0702 | 1.0702 | 0.0 | 85.36 Neigh | 0.032974 | 0.032974 | 0.032974 | 0.0 | 2.63 Comm | 0.037018 | 0.037018 | 0.037018 | 0.0 | 2.95 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.02 Modify | 0.0011978 | 0.0011978 | 0.0011978 | 0.0 | 0.10 Other | | 0.1121 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077786 -384.84173 -384.84173 301.03696 -3.9720071 -42.813972 949.89686 -384.84173 0 1077800 -384.8462 -384.8462 -316.23487 -300.07417 -191.23096 -457.39949 -384.8462 0 1077900 -384.84691 -384.84691 4.3706193 10.718769 5.6182613 -3.2251721 -384.84691 0 1078000 -384.84691 -384.84691 7.5115265 6.1729974 7.5185873 8.842995 -384.84691 0 1078100 -384.84691 -384.84691 -0.061536402 -0.068710829 -0.11557784 -0.00032053823 -384.84691 0 1078200 -384.84691 -384.84691 -0.0036254693 -0.0023380239 -0.0042773491 -0.004261035 -384.84691 0 1078300 -384.84691 -384.84691 -0.00026847998 -7.3305768e-05 -0.00029066779 -0.00044146638 -384.84691 0 1078400 -384.84691 -384.84691 1.263065e-07 6.9993241e-07 2.6283979e-06 -2.9494109e-06 -384.84691 0 1078461 -384.84691 -384.84691 -7.9499397e-08 7.6496598e-07 -2.5332396e-07 -7.5014021e-07 -384.84691 0 Loop time of 0.686411 on 1 procs for 675 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 = -384.841728981 -384.846913536 -384.846913536 Force two-norm initial, final = 0.776403 1.31426e-09 Force max component initial, final = 0.732799 5.90461e-10 Final line search alpha, max atom move = 1 5.90461e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57827 | 0.57827 | 0.57827 | 0.0 | 84.25 Neigh | 0.027333 | 0.027333 | 0.027333 | 0.0 | 3.98 Comm | 0.020675 | 0.020675 | 0.020675 | 0.0 | 3.01 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.09 Other | | 0.05936 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078461 -384.7759 -384.7759 299.44293 -44.668855 -2.1442026 945.14183 -384.7759 0 1078500 -384.7809 -384.7809 -8.0175108 -11.318078 -39.533607 26.799153 -384.7809 0 1078600 -384.78106 -384.78106 7.3903042 6.0817683 3.8147242 12.27442 -384.78106 0 1078700 -384.78106 -384.78106 9.5544393 10.338909 9.4002183 8.9241903 -384.78106 0 1078800 -384.78106 -384.78106 1.5339874 0.37815371 1.3378388 2.8859696 -384.78106 0 1078900 -384.78106 -384.78106 -0.26049161 -0.10670831 -0.85302078 0.17825425 -384.78106 0 1079000 -384.78106 -384.78106 -0.15233947 -0.28625665 -0.024455015 -0.14630675 -384.78106 0 1079100 -384.78106 -384.78106 -0.007441907 -0.020646 0.0020681502 -0.0037478716 -384.78106 0 1079200 -384.78106 -384.78106 -0.0006625052 0.00058467083 -0.0045413785 0.0019691921 -384.78106 0 1079300 -384.78106 -384.78106 -8.3790261e-07 -1.3756898e-06 1.0906682e-06 -2.2286862e-06 -384.78106 0 1079400 -384.78106 -384.78106 -2.068525e-06 -4.3596095e-06 -2.8612125e-06 1.0152471e-06 -384.78106 0 1079500 -384.78106 -384.78106 -2.6476987e-08 -3.7445317e-08 -1.0456057e-08 -3.1529588e-08 -384.78106 0 1079512 -384.78106 -384.78106 3.265344e-08 3.6799473e-08 3.2498985e-08 2.8661861e-08 -384.78106 0 Loop time of 1.13247 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 = -384.775895741 -384.78106092 -384.78106092 Force two-norm initial, final = 0.773893 5.28266e-11 Force max component initial, final = 0.729369 2.84145e-11 Final line search alpha, max atom move = 1 2.84145e-11 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94724 | 0.94724 | 0.94724 | 0.0 | 83.64 Neigh | 0.051067 | 0.051067 | 0.051067 | 0.0 | 4.51 Comm | 0.034098 | 0.034098 | 0.034098 | 0.0 | 3.01 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.09 Other | | 0.0988 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 101 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079512 -384.71292 -384.71292 303.29599 -55.747334 29.013025 936.62228 -384.71292 0 1079600 -384.71774 -384.71774 -21.314708 -15.781112 -16.783354 -31.379657 -384.71774 0 1079700 -384.71784 -384.71784 -8.919336 -4.9942392 -5.0839541 -16.679815 -384.71784 0 1079800 -384.71786 -384.71786 -3.0418758 -1.4560635 -1.2208255 -6.4487382 -384.71786 0 1079900 -384.71786 -384.71786 -1.6429657 -0.85184049 -2.5537521 -1.5233044 -384.71786 0 1080000 -384.71786 -384.71786 -1.0951384 -1.2881942 -0.64961335 -1.3476077 -384.71786 0 1080100 -384.71786 -384.71786 -0.49819372 -0.61055245 -0.24278877 -0.64123996 -384.71786 0 1080200 -384.71786 -384.71786 -0.15991891 -0.041352691 -0.2521654 -0.18623864 -384.71786 0 1080300 -384.71786 -384.71786 0.13722596 0.067438676 0.13300469 0.21123451 -384.71786 0 1080400 -384.71786 -384.71786 0.048906921 0.05208361 0.025696019 0.068941133 -384.71786 0 1080500 -384.71786 -384.71786 0.04681535 0.033297585 0.087740889 0.019407575 -384.71786 0 1080600 -384.71786 -384.71786 0.0013670281 0.003696682 0.010032668 -0.0096282657 -384.71786 0 1080700 -384.71786 -384.71786 0.00028979813 0.00028483987 0.00018509416 0.00039946035 -384.71786 0 1080800 -384.71786 -384.71786 1.017719e-05 -6.8461392e-05 -3.3072216e-05 0.00013206518 -384.71786 0 1080900 -384.71786 -384.71786 -1.0158912e-06 -1.9901949e-06 -1.0261082e-06 -3.1370525e-08 -384.71786 0 1081000 -384.71786 -384.71786 -2.1617892e-08 -2.8451054e-08 -3.4950472e-08 -1.4521494e-09 -384.71786 0 1081005 -384.71786 -384.71786 -3.500756e-09 -4.6695531e-09 -2.1112731e-09 -3.7214418e-09 -384.71786 0 Loop time of 1.61804 on 1 procs for 1493 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 = -384.712917213 -384.71785943 -384.71785943 Force two-norm initial, final = 0.766343 5.06577e-12 Force max component initial, final = 0.723035 3.60676e-12 Final line search alpha, max atom move = 1 3.60676e-12 Iterations, force evaluations = 1493 2986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3077 | 1.3077 | 1.3077 | 0.0 | 80.82 Neigh | 0.12077 | 0.12077 | 0.12077 | 0.0 | 7.46 Comm | 0.051198 | 0.051198 | 0.051198 | 0.0 | 3.16 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.02 Modify | 0.0014699 | 0.0014699 | 0.0014699 | 0.0 | 0.09 Other | | 0.1366 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 244 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081005 -384.6558 -384.6558 300.26958 -53.063195 47.008944 906.86298 -384.6558 0 1081100 -384.66015 -384.66015 -21.332683 -14.993502 -20.153396 -28.85115 -384.66015 0 1081200 -384.66017 -384.66017 -1.9585342 -3.2132394 -2.788449 0.1260857 -384.66017 0 1081300 -384.66017 -384.66017 -0.086402452 -0.5299578 -0.16004371 0.43079415 -384.66017 0 1081400 -384.66017 -384.66017 -0.17245375 -0.38009579 -0.11380115 -0.02346432 -384.66017 0 1081500 -384.66017 -384.66017 -0.26422891 -0.063268853 -0.29814294 -0.43127494 -384.66017 0 1081600 -384.66017 -384.66017 -0.029524361 -0.050919636 0.023624376 -0.061277824 -384.66017 0 1081700 -384.66017 -384.66017 -0.0064911768 -0.10112592 0.022930446 0.058721946 -384.66017 0 1081800 -384.66017 -384.66017 -0.00018400024 0.0006893195 -0.0014935327 0.00025221244 -384.66017 0 1081900 -384.66017 -384.66017 -5.225491e-05 -9.2437461e-05 -1.9422044e-05 -4.4905224e-05 -384.66017 0 1082000 -384.66017 -384.66017 -8.4259199e-08 -5.0872183e-08 -1.2493329e-07 -7.6972124e-08 -384.66017 0 1082068 -384.66017 -384.66017 1.9121434e-08 -4.7800521e-08 2.9396447e-08 7.5768376e-08 -384.66017 0 Loop time of 1.11803 on 1 procs for 1063 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 = -384.655799395 -384.660170854 -384.660170854 Force two-norm initial, final = 0.739862 7.31252e-11 Force max component initial, final = 0.700308 5.85033e-11 Final line search alpha, max atom move = 1 5.85033e-11 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95289 | 0.95289 | 0.95289 | 0.0 | 85.23 Neigh | 0.03087 | 0.03087 | 0.03087 | 0.0 | 2.76 Comm | 0.033644 | 0.033644 | 0.033644 | 0.0 | 3.01 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.10 Other | | 0.09931 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082068 -384.66551 -384.66551 -36.960841 -14.511168 5.5944835 -101.96584 -384.66551 0 1082100 -384.66555 -384.66555 4.0456229 -3.2502269 5.3020272 10.085068 -384.66555 0 1082200 -384.66555 -384.66555 -0.12463741 -0.13813118 -0.1350087 -0.10077236 -384.66555 0 1082300 -384.66555 -384.66555 0.056190324 -0.049272753 0.1340142 0.083829527 -384.66555 0 1082400 -384.66555 -384.66555 0.00096332517 -0.0076590916 -0.015428894 0.025977961 -384.66555 0 1082500 -384.66555 -384.66555 -0.0017637724 -0.0025410818 0.00027953796 -0.0030297734 -384.66555 0 1082518 -384.66555 -384.66555 -0.00061086545 -0.0054033496 0.0028227538 0.00074799947 -384.66555 0 Loop time of 0.45707 on 1 procs for 450 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.665506124 -384.665551701 -384.665551701 Force two-norm initial, final = 0.0822118 4.78329e-06 Force max component initial, final = 0.0787692 4.17393e-06 Final line search alpha, max atom move = 1 4.17393e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38937 | 0.38937 | 0.38937 | 0.0 | 85.19 Neigh | 0.013421 | 0.013421 | 0.013421 | 0.0 | 2.94 Comm | 0.013631 | 0.013631 | 0.013631 | 0.0 | 2.98 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.10 Other | | 0.0401 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 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 : 1082518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082518 -384.61133 -384.61133 256.52488 -78.630379 28.748282 819.45674 -384.61133 0 1082600 -384.6147 -384.6147 -2.2557081 6.0697485 2.5488643 -15.385737 -384.6147 0 1082700 -384.61475 -384.61475 -0.39850051 0.21248772 -1.294807 -0.11318223 -384.61475 0 1082800 -384.61475 -384.61475 0.21148768 1.3076207 0.29198749 -0.96514512 -384.61475 0 1082900 -384.61475 -384.61475 -0.31201161 -0.26628704 -0.27064212 -0.39910568 -384.61475 0 1083000 -384.61475 -384.61475 0.068769238 0.076059598 0.068757975 0.061490141 -384.61475 0 1083033 -384.61475 -384.61475 0.11014808 0.066854466 0.16504576 0.098544009 -384.61475 0 Loop time of 0.551286 on 1 procs for 515 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 = -384.611326304 -384.61474757 -384.61474757 Force two-norm initial, final = 0.668512 0.000159566 Force max component initial, final = 0.633007 0.000127527 Final line search alpha, max atom move = 1 0.000127527 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45467 | 0.45467 | 0.45467 | 0.0 | 82.47 Neigh | 0.032518 | 0.032518 | 0.032518 | 0.0 | 5.90 Comm | 0.016869 | 0.016869 | 0.016869 | 0.0 | 3.06 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.09 Other | | 0.04663 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083033 -384.56857 -384.56857 207.21406 -90.24805 11.130398 700.75983 -384.56857 0 1083100 -384.57103 -384.57103 4.8335075 -3.4307288 -5.8171025 23.748354 -384.57103 0 1083200 -384.57107 -384.57107 3.577604 0.11008766 -0.14017527 10.762899 -384.57107 0 1083300 -384.57108 -384.57108 1.4315021 -0.50858987 -0.74630447 5.5494005 -384.57108 0 1083400 -384.57108 -384.57108 2.6656839 4.5804993 0.16433144 3.2522208 -384.57108 0 1083500 -384.57108 -384.57108 0.025391727 -0.10083993 0.15745021 0.019564905 -384.57108 0 1083600 -384.57108 -384.57108 0.0007330838 0.0012491578 -0.0026945866 0.0036446802 -384.57108 0 1083700 -384.57108 -384.57108 0.00026451035 0.00034782571 0.00027577374 0.0001699316 -384.57108 0 1083800 -384.57108 -384.57108 -1.2627449e-07 -1.5383974e-07 -1.1704599e-07 -1.0793775e-07 -384.57108 0 1083805 -384.57108 -384.57108 -1.7110788e-07 -1.9049188e-07 -9.0505789e-08 -2.3232598e-07 -384.57108 0 Loop time of 0.895542 on 1 procs for 772 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 = -384.568570378 -384.571079862 -384.571079862 Force two-norm initial, final = 0.573007 2.80742e-10 Force max component initial, final = 0.541484 1.795e-10 Final line search alpha, max atom move = 1 1.795e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68117 | 0.68117 | 0.68117 | 0.0 | 76.06 Neigh | 0.11339 | 0.11339 | 0.11339 | 0.0 | 12.66 Comm | 0.030049 | 0.030049 | 0.030049 | 0.0 | 3.36 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.08 Other | | 0.07003 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 228 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083805 -384.53257 -384.53257 165.26762 -80.274658 2.3989611 573.67855 -384.53257 0 1083900 -384.5342 -384.5342 7.5097909 -1.2105422 -6.2796871 30.019602 -384.5342 0 1084000 -384.53422 -384.53422 1.4834954 0.016607017 -0.41321469 4.8470939 -384.53422 0 1084100 -384.53422 -384.53422 0.62869391 1.1310329 0.91777146 -0.16272263 -384.53422 0 1084200 -384.53422 -384.53422 -0.32678489 -0.75715661 0.52276833 -0.7459664 -384.53422 0 1084300 -384.53422 -384.53422 0.045855369 0.045235485 0.024740202 0.067590418 -384.53422 0 1084349 -384.53422 -384.53422 -0.072260814 -0.084045371 -0.044956109 -0.08778096 -384.53422 0 Loop time of 0.601807 on 1 procs for 544 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.532570917 -384.534216624 -384.534216624 Force two-norm initial, final = 0.469701 0.000108132 Force max component initial, final = 0.4434 6.784e-05 Final line search alpha, max atom move = 1 6.784e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48296 | 0.48296 | 0.48296 | 0.0 | 80.25 Neigh | 0.049158 | 0.049158 | 0.049158 | 0.0 | 8.17 Comm | 0.018952 | 0.018952 | 0.018952 | 0.0 | 3.15 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.09 Other | | 0.0501 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084349 -384.50314 -384.50314 126.30007 -59.219065 -3.6183714 441.73765 -384.50314 0 1084400 -384.50412 -384.50412 -10.876774 -2.5975355 -8.136798 -21.895987 -384.50412 0 1084500 -384.50415 -384.50415 -5.0839437 -0.37214904 -1.4627531 -13.416929 -384.50415 0 1084600 -384.50415 -384.50415 -1.5664244 0.72031026 0.14397803 -5.5635616 -384.50415 0 1084700 -384.50416 -384.50416 0.35601838 0.26892911 0.68035068 0.11877535 -384.50416 0 1084800 -384.50416 -384.50416 -0.13186754 -0.0052602532 -0.26533799 -0.12500438 -384.50416 0 1084900 -384.50416 -384.50416 -0.0018904434 9.8284749e-05 -0.005271014 -0.00049860101 -384.50416 0 1085000 -384.50416 -384.50416 -0.0050461132 -0.0049901134 -0.0023909003 -0.0077573261 -384.50416 0 1085100 -384.50416 -384.50416 -2.1923837e-07 6.4969679e-07 -5.8598505e-06 4.5524386e-06 -384.50416 0 1085200 -384.50416 -384.50416 -3.084991e-10 -1.7452853e-09 2.2690597e-09 -1.4492717e-09 -384.50416 0 1085227 -384.50416 -384.50416 -1.0708851e-08 -3.3951331e-08 -1.0308274e-09 2.8556059e-09 -384.50416 0 Loop time of 0.959191 on 1 procs for 878 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 = -384.503137113 -384.504155164 -384.504155164 Force two-norm initial, final = 0.361818 2.66599e-11 Force max component initial, final = 0.341492 2.62529e-11 Final line search alpha, max atom move = 1 2.62529e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7734 | 0.7734 | 0.7734 | 0.0 | 80.63 Neigh | 0.075482 | 0.075482 | 0.075482 | 0.0 | 7.87 Comm | 0.030208 | 0.030208 | 0.030208 | 0.0 | 3.15 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.09 Other | | 0.07908 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 148 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085227 -384.48094 -384.48094 91.833059 -36.817369 -3.2811543 315.5977 -384.48094 0 1085300 -384.48146 -384.48146 -6.009908 -2.2790124 -2.5276867 -13.223025 -384.48146 0 1085400 -384.48147 -384.48147 -2.3842604 -0.88629046 0.8861448 -7.1526355 -384.48147 0 1085500 -384.48147 -384.48147 -0.62291139 -0.36432583 0.021862111 -1.5262705 -384.48147 0 1085600 -384.48147 -384.48147 -0.35306288 -0.54375111 -1.0080443 0.49260673 -384.48147 0 1085700 -384.48147 -384.48147 -0.0025238966 -0.065387541 0.071374666 -0.013558815 -384.48147 0 1085800 -384.48147 -384.48147 -0.0059267629 0.022202212 0.0092317421 -0.049214243 -384.48147 0 1085900 -384.48147 -384.48147 -0.0083869322 -0.0071125496 -0.0075394762 -0.010508771 -384.48147 0 1086000 -384.48147 -384.48147 -0.0013026798 -0.0016817182 -0.0010480597 -0.0011782616 -384.48147 0 1086100 -384.48147 -384.48147 -3.1120454e-06 -1.7872905e-06 -8.2348383e-07 -6.7253617e-06 -384.48147 0 1086200 -384.48147 -384.48147 -9.2100693e-09 4.9018116e-08 -2.6211318e-08 -5.0437006e-08 -384.48147 0 1086208 -384.48147 -384.48147 -2.914628e-09 2.2549259e-09 -7.1196463e-09 -3.8791636e-09 -384.48147 0 Loop time of 1.06932 on 1 procs for 981 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 = -384.480942143 -384.48146848 -384.48146848 Force two-norm initial, final = 0.258246 1.4024e-11 Force max component initial, final = 0.244019 5.50554e-12 Final line search alpha, max atom move = 1 5.50554e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90043 | 0.90043 | 0.90043 | 0.0 | 84.21 Neigh | 0.042305 | 0.042305 | 0.042305 | 0.0 | 3.96 Comm | 0.03195 | 0.03195 | 0.03195 | 0.0 | 2.99 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.02 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.09 Other | | 0.09339 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086208 -384.46696 -384.46696 55.38597 -19.277155 -2.9520717 188.38714 -384.46696 0 1086300 -384.46714 -384.46714 0.33641957 3.419862 -12.365657 9.9550536 -384.46714 0 1086400 -384.46715 -384.46715 -0.88336274 -1.3820767 0.47393949 -1.741951 -384.46715 0 1086500 -384.46715 -384.46715 -0.046159654 -0.11024103 -0.047420958 0.019183027 -384.46715 0 1086600 -384.46715 -384.46715 0.051406052 0.097062869 0.012663807 0.044491479 -384.46715 0 1086700 -384.46715 -384.46715 -1.4865194e-06 -0.00026405064 0.00092191112 -0.00066232004 -384.46715 0 1086800 -384.46715 -384.46715 5.3202077e-06 2.7510841e-05 4.1022419e-05 -5.2572637e-05 -384.46715 0 1086900 -384.46715 -384.46715 7.3710738e-08 3.5197199e-07 2.8374939e-07 -4.1458916e-07 -384.46715 0 1087000 -384.46715 -384.46715 8.4939828e-09 -3.769087e-09 -3.5219227e-09 3.2772958e-08 -384.46715 0 1087066 -384.46715 -384.46715 -4.2269625e-09 2.5196755e-09 -3.3289392e-09 -1.1871624e-08 -384.46715 0 Loop time of 0.905439 on 1 procs for 858 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.466955204 -384.467145146 -384.467145146 Force two-norm initial, final = 0.153909 9.95779e-12 Force max component initial, final = 0.145678 9.17994e-12 Final line search alpha, max atom move = 1 9.17994e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77856 | 0.77856 | 0.77856 | 0.0 | 85.99 Neigh | 0.019075 | 0.019075 | 0.019075 | 0.0 | 2.11 Comm | 0.026221 | 0.026221 | 0.026221 | 0.0 | 2.90 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.10 Other | | 0.08056 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 1087066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087066 -384.46208 -384.46208 20.893196 2.7650945 -9.6448988 69.559393 -384.46208 0 1087100 -384.4621 -384.4621 -0.014781716 -1.0295846 2.195782 -1.2105425 -384.4621 0 1087200 -384.46211 -384.46211 -0.67032753 -1.4680814 -0.30487665 -0.23802454 -384.46211 0 1087300 -384.46211 -384.46211 0.1161724 0.17485981 0.073068446 0.10058895 -384.46211 0 1087400 -384.46211 -384.46211 0.08888739 0.1395801 0.11089348 0.016188583 -384.46211 0 1087500 -384.46211 -384.46211 -0.0063073544 -0.014242976 0.0086650433 -0.013344131 -384.46211 0 1087600 -384.46211 -384.46211 0.0048983279 0.0063710794 0.0030300634 0.0052938409 -384.46211 0 1087669 -384.46211 -384.46211 0.002015462 0.0031245993 0.00094020456 0.0019815821 -384.46211 0 Loop time of 0.591013 on 1 procs for 603 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.462077107 -384.462105788 -384.462105788 Force two-norm initial, final = 0.0573418 3.50637e-06 Force max component initial, final = 0.053793 2.41642e-06 Final line search alpha, max atom move = 1 2.41642e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51625 | 0.51625 | 0.51625 | 0.0 | 87.35 Neigh | 0.0047245 | 0.0047245 | 0.0047245 | 0.0 | 0.80 Comm | 0.017303 | 0.017303 | 0.017303 | 0.0 | 2.93 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.10 Other | | 0.05202 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 1087669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087669 -384.46666 -384.46666 -15.495177 28.854707 -17.903932 -57.436307 -384.46666 0 1087700 -384.46668 -384.46668 3.5376861 6.75123 8.5899993 -4.7281711 -384.46668 0 1087800 -384.46668 -384.46668 0.018602758 -0.19532276 -0.33470103 0.58583207 -384.46668 0 1087900 -384.46668 -384.46668 -0.16368437 -0.42652048 0.17272691 -0.23725953 -384.46668 0 1088000 -384.46668 -384.46668 -0.079374589 -0.085675083 -0.076951268 -0.075497417 -384.46668 0 1088100 -384.46668 -384.46668 0.096371327 -0.049740242 0.1671426 0.17171163 -384.46668 0 1088200 -384.46668 -384.46668 0.014104935 0.010318817 3.0056112e-06 0.031992983 -384.46668 0 1088300 -384.46668 -384.46668 0.015847278 0.037566771 -0.0024830492 0.012458112 -384.46668 0 1088329 -384.46668 -384.46668 -0.0083694181 0.0059712449 -0.020957659 -0.010121841 -384.46668 0 Loop time of 0.713677 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 = -384.466659231 -384.466684031 -384.466684031 Force two-norm initial, final = 0.054505 2.00283e-05 Force max component initial, final = 0.0444188 1.62079e-05 Final line search alpha, max atom move = 1 1.62079e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62184 | 0.62184 | 0.62184 | 0.0 | 87.13 Neigh | 0.0061078 | 0.0061078 | 0.0061078 | 0.0 | 0.86 Comm | 0.020288 | 0.020288 | 0.020288 | 0.0 | 2.84 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.10 Other | | 0.06459 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 1088329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088329 -384.48028 -384.48028 -57.138906 40.614792 -24.286299 -187.74521 -384.48028 0 1088400 -384.48047 -384.48047 -6.1688209 -8.5390282 -8.8257029 -1.1417317 -384.48047 0 1088500 -384.48047 -384.48047 -1.5453695 -2.0227942 -2.0571435 -0.55617067 -384.48047 0 1088600 -384.48047 -384.48047 0.50888869 0.7847118 -0.088368366 0.83032264 -384.48047 0 1088700 -384.48047 -384.48047 0.019707151 -0.044208621 -0.0084350109 0.11176508 -384.48047 0 1088800 -384.48047 -384.48047 0.0014265123 -0.0071794342 -0.0033801354 0.014839107 -384.48047 0 1088875 -384.48047 -384.48047 -0.0011466732 -0.0031178015 -0.0022098392 0.0018876211 -384.48047 0 Loop time of 0.709564 on 1 procs for 546 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 = -384.480280571 -384.480471683 -384.480471683 Force two-norm initial, final = 0.156888 3.62342e-06 Force max component initial, final = 0.145192 2.41085e-06 Final line search alpha, max atom move = 1 2.41085e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5754 | 0.5754 | 0.5754 | 0.0 | 81.09 Neigh | 0.048328 | 0.048328 | 0.048328 | 0.0 | 6.81 Comm | 0.02231 | 0.02231 | 0.02231 | 0.0 | 3.14 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.09 Other | | 0.06275 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 80 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 : 1088875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088875 -384.50206 -384.50206 -104.42575 38.572586 -25.559649 -326.29019 -384.50206 0 1088900 -384.50255 -384.50255 0.10172383 24.465456 -12.823941 -11.336344 -384.50255 0 1089000 -384.5026 -384.5026 -8.0896604 -3.6967111 0.85789857 -21.430169 -384.5026 0 1089100 -384.50261 -384.50261 -2.5176759 -0.6512755 0.58057328 -7.4823254 -384.50261 0 1089200 -384.50261 -384.50261 -1.0222546 -0.59885949 0.11813098 -2.5860354 -384.50261 0 1089300 -384.50261 -384.50261 -0.054107082 -0.54206257 -0.18625082 0.56599214 -384.50261 0 1089400 -384.50261 -384.50261 -0.22319299 -0.043775097 -0.38277482 -0.24302904 -384.50261 0 1089500 -384.50261 -384.50261 -0.082869498 -0.171438 0.023819252 -0.10098975 -384.50261 0 1089600 -384.50261 -384.50261 0.12018042 -0.10041577 0.19840715 0.26254987 -384.50261 0 1089700 -384.50261 -384.50261 0.0005369768 0.00053416036 -0.0022060273 0.0032827973 -384.50261 0 1089800 -384.50261 -384.50261 0.00055488002 0.00052171536 0.00060882198 0.00053410273 -384.50261 0 1089900 -384.50261 -384.50261 1.0298071e-05 2.377964e-05 2.7058967e-06 4.4086773e-06 -384.50261 0 1090000 -384.50261 -384.50261 2.781127e-07 5.6919344e-07 3.5809133e-07 -9.2946654e-08 -384.50261 0 1090019 -384.50261 -384.50261 -1.0407674e-09 2.1085894e-09 -1.8921825e-09 -3.3387091e-09 -384.50261 0 Loop time of 1.52227 on 1 procs for 1144 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 = -384.502059332 -384.502613146 -384.502613146 Force two-norm initial, final = 0.266249 1.13885e-11 Force max component initial, final = 0.252319 2.97728e-12 Final line search alpha, max atom move = 1 2.97728e-12 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2269 | 1.2269 | 1.2269 | 0.0 | 80.59 Neigh | 0.11151 | 0.11151 | 0.11151 | 0.0 | 7.33 Comm | 0.047305 | 0.047305 | 0.047305 | 0.0 | 3.11 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.02 Modify | 0.0014238 | 0.0014238 | 0.0014238 | 0.0 | 0.09 Other | | 0.1349 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 182 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090019 -384.53131 -384.53131 -143.03392 48.537399 -18.331113 -459.30805 -384.53131 0 1090100 -384.53239 -384.53239 -0.91236715 4.7623834 -8.7742098 1.2747249 -384.53239 0 1090200 -384.53241 -384.53241 0.41717646 1.093705 -1.578844 1.7366684 -384.53241 0 1090300 -384.53241 -384.53241 -0.025930506 -0.30086404 0.21142611 0.01164641 -384.53241 0 1090400 -384.53241 -384.53241 0.12456316 0.13387475 0.1425925 0.097222217 -384.53241 0 1090500 -384.53241 -384.53241 0.011136396 0.003037637 0.023097618 0.0072739332 -384.53241 0 1090600 -384.53241 -384.53241 0.0022978482 -0.00038851226 0.0045472855 0.0027347713 -384.53241 0 1090672 -384.53241 -384.53241 3.6836108e-05 -0.0010853296 0.00086784563 0.00032799226 -384.53241 0 Loop time of 0.865055 on 1 procs for 653 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 = -384.531305412 -384.532407779 -384.532407779 Force two-norm initial, final = 0.372642 1.1755e-06 Force max component initial, final = 0.355134 8.38935e-07 Final line search alpha, max atom move = 1 8.38935e-07 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70984 | 0.70984 | 0.70984 | 0.0 | 82.06 Neigh | 0.049856 | 0.049856 | 0.049856 | 0.0 | 5.76 Comm | 0.026442 | 0.026442 | 0.026442 | 0.0 | 3.06 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.09 Other | | 0.07802 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090672 -384.56792 -384.56792 -181.47984 63.428801 -16.569378 -591.29894 -384.56792 0 1090700 -384.56957 -384.56957 4.2556341 5.2875838 5.6099351 1.8693835 -384.56957 0 1090800 -384.56971 -384.56971 -2.8768768 -1.9781222 -5.8046553 -0.84785296 -384.56971 0 1090900 -384.56971 -384.56971 0.069637964 -0.49266434 0.28734327 0.41423496 -384.56971 0 1091000 -384.56971 -384.56971 0.0062484054 0.030377016 0.076214332 -0.087846131 -384.56971 0 1091100 -384.56971 -384.56971 0.00094878057 -0.021369619 -0.022196518 0.046412478 -384.56971 0 1091200 -384.56971 -384.56971 -0.0066432483 0.064248122 0.072576144 -0.15675401 -384.56971 0 1091300 -384.56971 -384.56971 0.002528141 0.035522268 -0.014004606 -0.013933239 -384.56971 0 1091400 -384.56971 -384.56971 0.055170644 0.20581903 -0.059359073 0.019051974 -384.56971 0 1091500 -384.56971 -384.56971 5.8687652e-05 4.3597369e-05 2.8759549e-05 0.00010370604 -384.56971 0 1091600 -384.56971 -384.56971 2.5294326e-06 3.0188833e-06 1.8831433e-06 2.6862714e-06 -384.56971 0 1091700 -384.56971 -384.56971 -2.9973886e-08 4.1560939e-09 -4.2435454e-08 -5.1642298e-08 -384.56971 0 1091723 -384.56971 -384.56971 -1.1400563e-08 -4.5875835e-09 -1.8242122e-08 -1.1371982e-08 -384.56971 0 Loop time of 1.37351 on 1 procs for 1051 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 = -384.567923064 -384.569708906 -384.569708906 Force two-norm initial, final = 0.478902 1.73758e-11 Force max component initial, final = 0.457097 1.40986e-11 Final line search alpha, max atom move = 1 1.40986e-11 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1374 | 1.1374 | 1.1374 | 0.0 | 82.81 Neigh | 0.068549 | 0.068549 | 0.068549 | 0.0 | 4.99 Comm | 0.041616 | 0.041616 | 0.041616 | 0.0 | 3.03 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.0012388 | 0.0012388 | 0.0012388 | 0.0 | 0.09 Other | | 0.1245 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 116 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091723 -384.6123 -384.6123 -222.13779 67.150637 -23.668236 -709.89577 -384.6123 0 1091800 -384.61486 -384.61486 6.506537 -25.788005 30.905862 14.401754 -384.61486 0 1091900 -384.6149 -384.6149 -1.7509047 -0.49854567 -3.1382012 -1.6159674 -384.6149 0 1092000 -384.6149 -384.6149 -0.42493566 0.25921846 -0.38508353 -1.1489419 -384.6149 0 1092100 -384.6149 -384.6149 -0.019544917 -0.10995713 -0.28360673 0.3349291 -384.6149 0 1092200 -384.6149 -384.6149 0.053094729 0.069394523 0.066344441 0.023545224 -384.6149 0 1092300 -384.6149 -384.6149 0.001931338 0.0054084041 0.0026118709 -0.002226261 -384.6149 0 1092367 -384.6149 -384.6149 0.0010033438 0.0096195873 0.00385362 -0.010463176 -384.6149 0 Loop time of 0.821672 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 = -384.6123002 -384.614904006 -384.614904006 Force two-norm initial, final = 0.574426 1.19298e-05 Force max component initial, final = 0.548645 8.08746e-06 Final line search alpha, max atom move = 1 8.08746e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67573 | 0.67573 | 0.67573 | 0.0 | 82.24 Neigh | 0.046992 | 0.046992 | 0.046992 | 0.0 | 5.72 Comm | 0.024927 | 0.024927 | 0.024927 | 0.0 | 3.03 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.10 Other | | 0.07309 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092367 -384.66499 -384.66499 -262.85635 56.27064 -33.101469 -811.73823 -384.66499 0 1092400 -384.66826 -384.66826 5.49091 -21.677105 -11.633292 49.783127 -384.66826 0 1092500 -384.66842 -384.66842 -13.725783 -7.1241223 -3.780984 -30.272243 -384.66842 0 1092600 -384.66849 -384.66849 -3.369781 -9.9837956 -10.985249 10.859702 -384.66849 0 1092700 -384.6685 -384.6685 -7.8015783 -12.082408 -12.228613 0.90628636 -384.6685 0 1092800 -384.66851 -384.66851 -0.29138644 -0.77034846 -0.25334284 0.149532 -384.66851 0 1092900 -384.66851 -384.66851 -0.19035043 0.087273628 -0.46242526 -0.19589967 -384.66851 0 1093000 -384.66851 -384.66851 -0.045883523 -0.024146293 -0.10293709 -0.010567187 -384.66851 0 1093100 -384.66851 -384.66851 -0.0085966792 -0.017712024 -0.015293564 0.0072155506 -384.66851 0 1093200 -384.66851 -384.66851 -0.00060413178 -0.0012038169 0.0010209001 -0.0016294786 -384.66851 0 1093300 -384.66851 -384.66851 -4.7740011e-05 0.00090513551 -0.00028831989 -0.00076003566 -384.66851 0 1093388 -384.66851 -384.66851 -0.00099644124 0.0004022264 -0.0018020348 -0.0015895153 -384.66851 0 Loop time of 1.43314 on 1 procs for 1021 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 = -384.664993574 -384.668505361 -384.668505361 Force two-norm initial, final = 0.65688 2.02083e-06 Force max component initial, final = 0.627166 1.39185e-06 Final line search alpha, max atom move = 1 1.39185e-06 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0978 | 1.0978 | 1.0978 | 0.0 | 76.60 Neigh | 0.16751 | 0.16751 | 0.16751 | 0.0 | 11.69 Comm | 0.046931 | 0.046931 | 0.046931 | 0.0 | 3.27 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0011854 | 0.0011854 | 0.0011854 | 0.0 | 0.08 Other | | 0.1194 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 280 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093388 -384.726 -384.726 -295.30214 35.940166 -40.33549 -881.51111 -384.726 0 1093400 -384.72952 -384.72952 -224.84096 -106.03545 -196.98675 -371.5007 -384.72952 0 1093500 -384.73029 -384.73029 -9.1770723 -18.280717 14.977004 -24.227504 -384.73029 0 1093600 -384.73032 -384.73032 -1.3350449 -3.808117 -3.1652163 2.9681987 -384.73032 0 1093700 -384.73032 -384.73032 0.30816235 0.15424958 0.02771676 0.74252073 -384.73032 0 1093800 -384.73032 -384.73032 0.14957905 0.21423577 0.32818875 -0.093687352 -384.73032 0 1093900 -384.73032 -384.73032 -0.00068250556 0.0019061003 -0.0067540099 0.0028003929 -384.73032 0 1094000 -384.73032 -384.73032 0.0059432376 0.001797463 0.0076165035 0.0084157464 -384.73032 0 1094021 -384.73032 -384.73032 -0.0021808051 -0.0026448566 -0.00067173286 -0.0032258258 -384.73032 0 Loop time of 0.831579 on 1 procs for 633 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 = -384.726004436 -384.730321017 -384.730321017 Force two-norm initial, final = 0.714148 3.32303e-06 Force max component initial, final = 0.680847 2.49188e-06 Final line search alpha, max atom move = 1 2.49188e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67621 | 0.67621 | 0.67621 | 0.0 | 81.32 Neigh | 0.05588 | 0.05588 | 0.05588 | 0.0 | 6.72 Comm | 0.025585 | 0.025585 | 0.025585 | 0.0 | 3.08 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.09 Other | | 0.07301 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094021 -384.79408 -384.79408 -303.27766 27.962424 -27.965909 -909.8295 -384.79408 0 1094100 -384.7988 -384.7988 -3.3619886 -62.22298 20.747747 31.389268 -384.7988 0 1094200 -384.79886 -384.79886 2.3068682 1.1507009 7.0854857 -1.315582 -384.79886 0 1094300 -384.79886 -384.79886 -0.060628349 0.00024304461 -0.25642113 0.074293036 -384.79886 0 1094400 -384.79886 -384.79886 -1.3138268 -1.5291751 -1.6492008 -0.76310444 -384.79886 0 1094500 -384.79886 -384.79886 0.19678645 0.17537573 0.06667491 0.34830871 -384.79886 0 1094541 -384.79886 -384.79886 -0.036090583 -0.040690721 -0.072299138 0.0047181091 -384.79886 0 Loop time of 0.680931 on 1 procs for 520 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 = -384.794075375 -384.798858393 -384.798858393 Force two-norm initial, final = 0.738867 6.83502e-05 Force max component initial, final = 0.702457 5.58011e-05 Final line search alpha, max atom move = 1 5.58011e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54433 | 0.54433 | 0.54433 | 0.0 | 79.94 Neigh | 0.056117 | 0.056117 | 0.056117 | 0.0 | 8.24 Comm | 0.021567 | 0.021567 | 0.021567 | 0.0 | 3.17 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.09 Other | | 0.05818 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094541 -384.86625 -384.86625 -290.08214 23.058148 -0.5723785 -892.7322 -384.86625 0 1094600 -384.87107 -384.87107 2.6461328 -9.8179683 18.841454 -1.0850869 -384.87107 0 1094700 -384.87115 -384.87115 4.7870654 4.640041 0.73104115 8.990114 -384.87115 0 1094800 -384.87115 -384.87115 0.32352351 -0.4586935 1.1203386 0.30892546 -384.87115 0 1094900 -384.87115 -384.87115 0.1535645 0.18989277 0.12209406 0.14870667 -384.87115 0 1095000 -384.87115 -384.87115 0.18431319 0.03759621 0.18226992 0.33307342 -384.87115 0 1095100 -384.87115 -384.87115 0.19764331 0.40431175 0.13483589 0.053782291 -384.87115 0 1095200 -384.87115 -384.87115 0.065794212 0.092034955 0.029206361 0.076141321 -384.87115 0 1095300 -384.87115 -384.87115 0.016940986 0.095876894 0.0044611598 -0.049515097 -384.87115 0 1095400 -384.87115 -384.87115 0.03953826 0.076185947 0.0085566817 0.03387215 -384.87115 0 1095500 -384.87115 -384.87115 0.0020213068 -0.0038620952 0.0074930161 0.0024329995 -384.87115 0 1095544 -384.87115 -384.87115 0.0038167895 -0.0029650753 0.0082166412 0.0061988028 -384.87115 0 Loop time of 1.27613 on 1 procs for 1003 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 = -384.866252923 -384.871147481 -384.871147481 Force two-norm initial, final = 0.727143 8.43047e-06 Force max component initial, final = 0.689009 6.33944e-06 Final line search alpha, max atom move = 1 6.33944e-06 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0738 | 1.0738 | 1.0738 | 0.0 | 84.15 Neigh | 0.047668 | 0.047668 | 0.047668 | 0.0 | 3.74 Comm | 0.037354 | 0.037354 | 0.037354 | 0.0 | 2.93 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.09 Other | | 0.1159 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4509 ave 4509 max 4509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095544 -384.93846 -384.93846 -260.59197 11.955525 41.320446 -835.05189 -384.93846 0 1095600 -384.94286 -384.94286 35.523685 57.952127 9.0497112 39.569217 -384.94286 0 1095700 -384.94302 -384.94302 -0.10229012 -0.058815272 -1.5786205 1.3305654 -384.94302 0 1095800 -384.94302 -384.94302 -0.040783796 -0.053710846 0.117752 -0.18639255 -384.94302 0 1095900 -384.94302 -384.94302 0.14426831 0.14610525 0.14227434 0.14442533 -384.94302 0 1096000 -384.94302 -384.94302 -0.020641634 -0.079603238 -0.13778141 0.15545975 -384.94302 0 1096100 -384.94302 -384.94302 -0.0010324924 -0.0021691942 0.00077982131 -0.0017081044 -384.94302 0 1096200 -384.94302 -384.94302 -5.3950578e-07 3.555557e-05 -9.7029905e-06 -2.7471097e-05 -384.94302 0 1096294 -384.94302 -384.94302 -2.9213769e-08 -5.1255096e-09 -6.3600813e-09 -7.6155716e-08 -384.94302 0 Loop time of 1.00832 on 1 procs for 750 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 = -384.938460615 -384.943017609 -384.943017609 Force two-norm initial, final = 0.68342 1.46425e-10 Force max component initial, final = 0.644279 5.87722e-11 Final line search alpha, max atom move = 1 5.87722e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83768 | 0.83768 | 0.83768 | 0.0 | 83.08 Neigh | 0.048055 | 0.048055 | 0.048055 | 0.0 | 4.77 Comm | 0.0302 | 0.0302 | 0.0302 | 0.0 | 3.00 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.09 Other | | 0.09131 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096294 -385.00588 -385.00588 -222.76365 -16.673167 85.837948 -737.45574 -385.00588 0 1096300 -385.0087 -385.0087 65.24498 95.684649 131.87731 -31.827021 -385.0087 0 1096400 -385.00966 -385.00966 12.233205 41.402277 -29.025391 24.322729 -385.00966 0 1096500 -385.00967 -385.00967 1.4415971 1.2111729 1.2155695 1.8980491 -385.00967 0 1096600 -385.00967 -385.00967 -0.75565455 -0.71490363 -0.63830497 -0.91375504 -385.00967 0 1096700 -385.00967 -385.00967 -0.065890856 -0.16484065 -0.11084879 0.078016871 -385.00967 0 1096800 -385.00967 -385.00967 5.6845876e-05 -0.0015297063 -0.00024610547 0.0019463494 -385.00967 0 1096900 -385.00967 -385.00967 -1.8561075e-05 0.0002090708 -0.00044455487 0.00017980084 -385.00967 0 1097000 -385.00967 -385.00967 -0.00026374529 -0.00024427506 -0.00026393116 -0.00028302966 -385.00967 0 1097100 -385.00967 -385.00967 -1.6990424e-07 -2.4861961e-07 -8.861174e-08 -1.7248136e-07 -385.00967 0 1097156 -385.00967 -385.00967 -3.7457703e-10 -2.2220543e-10 -1.9812981e-09 1.0797724e-09 -385.00967 0 Loop time of 1.12803 on 1 procs for 862 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.005876385 -385.009672695 -385.009672695 Force two-norm initial, final = 0.608813 5.45231e-12 Force max component initial, final = 0.56882 1.52772e-12 Final line search alpha, max atom move = 1 1.52772e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94514 | 0.94514 | 0.94514 | 0.0 | 83.79 Neigh | 0.045762 | 0.045762 | 0.045762 | 0.0 | 4.06 Comm | 0.033344 | 0.033344 | 0.033344 | 0.0 | 2.96 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.09 Other | | 0.1026 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 1097156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097156 -385.06357 -385.06357 -181.99734 -63.093118 128.80342 -611.70234 -385.06357 0 1097200 -385.06617 -385.06617 14.284761 20.690707 30.185469 -8.0218942 -385.06617 0 1097300 -385.06631 -385.06631 -1.3951801 -6.7433022 -1.4536764 4.0114384 -385.06631 0 1097400 -385.06632 -385.06632 -1.8388942 -2.9348379 -0.097984898 -2.4838597 -385.06632 0 1097500 -385.06632 -385.06632 -0.8427835 -1.2159819 -0.50781544 -0.80455313 -385.06632 0 1097600 -385.06632 -385.06632 0.1807163 0.02469662 0.35067691 0.16677536 -385.06632 0 1097700 -385.06632 -385.06632 -0.00016795392 -0.0026096992 -0.001761192 0.0038670294 -385.06632 0 1097800 -385.06632 -385.06632 -0.001053598 -0.00055866556 -0.0015770041 -0.0010251242 -385.06632 0 1097900 -385.06632 -385.06632 1.8796833e-08 -9.4930368e-07 1.2331784e-07 8.8237634e-07 -385.06632 0 1097908 -385.06632 -385.06632 3.3054845e-07 1.9513754e-07 2.2628495e-07 5.7022286e-07 -385.06632 0 Loop time of 0.977511 on 1 procs for 752 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 = -385.063574639 -385.066315696 -385.066315696 Force two-norm initial, final = 0.515432 1.51972e-09 Force max component initial, final = 0.471713 4.39834e-10 Final line search alpha, max atom move = 1 4.39834e-10 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81953 | 0.81953 | 0.81953 | 0.0 | 83.84 Neigh | 0.039545 | 0.039545 | 0.039545 | 0.0 | 4.05 Comm | 0.028936 | 0.028936 | 0.028936 | 0.0 | 2.96 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.09 Other | | 0.08843 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097908 -385.10735 -385.10735 -131.53082 -115.56709 170.97893 -450.0043 -385.10735 0 1098000 -385.10892 -385.10892 -5.6800439 -12.7791 5.7699017 -10.030934 -385.10892 0 1098100 -385.10892 -385.10892 0.11495034 -0.00062663783 0.11616772 0.22930993 -385.10892 0 1098200 -385.10892 -385.10892 0.025847087 -0.16131084 -0.02239602 0.26124812 -385.10892 0 1098300 -385.10892 -385.10892 -0.044340233 -0.060193071 -0.047825834 -0.025001794 -385.10892 0 1098400 -385.10892 -385.10892 -0.0086362471 0.0063550755 -0.037747981 0.0054841641 -385.10892 0 1098500 -385.10892 -385.10892 -0.0074700635 0.0023437266 -0.030210095 0.0054561783 -385.10892 0 1098600 -385.10892 -385.10892 -0.014816622 0.0084006848 -0.025694645 -0.027155905 -385.10892 0 1098700 -385.10892 -385.10892 -3.8731622e-05 7.0971726e-05 -0.00017095816 -1.6208431e-05 -385.10892 0 1098800 -385.10892 -385.10892 -4.9595342e-05 -3.7470237e-05 -1.6840227e-05 -9.4475563e-05 -385.10892 0 1098900 -385.10892 -385.10892 -2.0334333e-07 -1.8340683e-07 -2.5605925e-07 -1.7056391e-07 -385.10892 0 1098977 -385.10892 -385.10892 1.0919449e-08 1.6641493e-08 -3.7597246e-09 1.9876578e-08 -385.10892 0 Loop time of 1.33199 on 1 procs for 1069 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 = -385.107351401 -385.108919955 -385.108919955 Force two-norm initial, final = 0.404274 2.36894e-11 Force max component initial, final = 0.346955 1.5328e-11 Final line search alpha, max atom move = 1 1.5328e-11 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1481 | 1.1481 | 1.1481 | 0.0 | 86.19 Neigh | 0.021322 | 0.021322 | 0.021322 | 0.0 | 1.60 Comm | 0.038055 | 0.038055 | 0.038055 | 0.0 | 2.86 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.02 Modify | 0.0012228 | 0.0012228 | 0.0012228 | 0.0 | 0.09 Other | | 0.1231 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 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 : 1098977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098977 -385.13444 -385.13444 -74.999014 -167.39014 205.68034 -263.28724 -385.13444 0 1099000 -385.135 -385.135 -7.6652945 11.282126 -3.9648587 -30.313151 -385.135 0 1099100 -385.13505 -385.13505 3.0455161 -1.7760112 6.3933009 4.5192586 -385.13505 0 1099200 -385.13505 -385.13505 -1.3438147 -4.1167836 -0.42513134 0.51047083 -385.13505 0 1099300 -385.13505 -385.13505 0.22603048 -0.16800119 0.17591109 0.67018155 -385.13505 0 1099400 -385.13505 -385.13505 0.20299142 0.062572282 0.28362184 0.26278014 -385.13505 0 1099500 -385.13505 -385.13505 0.051218535 0.050910554 0.067197847 0.035547203 -385.13505 0 1099600 -385.13505 -385.13505 0.033207583 0.056155122 -0.0059795449 0.049447172 -385.13505 0 1099700 -385.13505 -385.13505 -0.011057362 0.015155152 -0.21643546 0.16810822 -385.13505 0 1099800 -385.13505 -385.13505 0.0064165965 0.0082265364 0.0060300865 0.0049931667 -385.13505 0 1099900 -385.13505 -385.13505 -5.2255116e-06 5.4674015e-06 -0.00010105078 7.9906847e-05 -385.13505 0 1100000 -385.13505 -385.13505 -1.1239247e-06 7.9500107e-07 -1.7402352e-06 -2.4265401e-06 -385.13505 0 1100095 -385.13505 -385.13505 5.8825998e-08 7.5991521e-08 2.2520832e-08 7.796564e-08 -385.13505 0 Loop time of 1.41366 on 1 procs for 1118 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 = -385.134443969 -385.135052023 -385.135052023 Force two-norm initial, final = 0.299412 8.68212e-11 Force max component initial, final = 0.20297 6.01113e-11 Final line search alpha, max atom move = 1 6.01113e-11 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2165 | 1.2165 | 1.2165 | 0.0 | 86.05 Neigh | 0.024214 | 0.024214 | 0.024214 | 0.0 | 1.71 Comm | 0.04038 | 0.04038 | 0.04038 | 0.0 | 2.86 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.02 Modify | 0.0012867 | 0.0012867 | 0.0012867 | 0.0 | 0.09 Other | | 0.131 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100095 -385.14445 -385.14445 -22.371327 -213.22606 230.40136 -84.289277 -385.14445 0 1100100 -385.14456 -385.14456 -46.792005 -114.22414 -8.1390951 -18.012775 -385.14456 0 1100200 -385.14458 -385.14458 -0.62617274 -2.0400724 -1.001872 1.1634262 -385.14458 0 1100300 -385.14459 -385.14459 0.50757946 -0.031039188 1.1214207 0.43235689 -385.14459 0 1100400 -385.14459 -385.14459 0.11660975 0.065816352 -0.1486344 0.43264729 -385.14459 0 1100500 -385.14459 -385.14459 0.032039185 0.03626715 0.052811012 0.0070393938 -385.14459 0 1100600 -385.14459 -385.14459 -7.2230212e-05 0.00021863118 0.00090360626 -0.0013389281 -385.14459 0 1100617 -385.14459 -385.14459 -0.00012352049 -0.0027731463 0.0010286121 0.0013739727 -385.14459 0 Loop time of 0.644131 on 1 procs for 522 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.144453617 -385.144585576 -385.144585576 Force two-norm initial, final = 0.252583 3.27335e-06 Force max component initial, final = 0.177603 2.13817e-06 Final line search alpha, max atom move = 1 2.13817e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55739 | 0.55739 | 0.55739 | 0.0 | 86.53 Neigh | 0.007652 | 0.007652 | 0.007652 | 0.0 | 1.19 Comm | 0.018368 | 0.018368 | 0.018368 | 0.0 | 2.85 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.10 Other | | 0.05992 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 1100617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100617 -385.1395 -385.1395 20.219869 -246.65894 241.52722 65.791324 -385.1395 0 1100700 -385.13959 -385.13959 -2.3486633 -6.1816594 -1.9820544 1.117724 -385.13959 0 1100800 -385.13959 -385.13959 -0.24452265 0.076666655 -0.43712345 -0.37311116 -385.13959 0 1100875 -385.13959 -385.13959 0.046920975 0.090196165 0.01393756 0.036629201 -385.13959 0 Loop time of 0.332219 on 1 procs for 258 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 = -385.139496816 -385.139592815 -385.139592815 Force two-norm initial, final = 0.271651 0.000105456 Force max component initial, final = 0.190131 6.95504e-05 Final line search alpha, max atom move = 1 6.95504e-05 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28464 | 0.28464 | 0.28464 | 0.0 | 85.68 Neigh | 0.0066016 | 0.0066016 | 0.0066016 | 0.0 | 1.99 Comm | 0.0095825 | 0.0095825 | 0.0095825 | 0.0 | 2.88 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.01 Modify | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.09 Other | | 0.03106 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 1100875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100875 -385.12331 -385.12331 45.03253 -266.24988 238.29659 163.05088 -385.12331 0 1100900 -385.12357 -385.12357 -5.5493021 -3.6424409 -6.5150241 -6.4904412 -385.12357 0 1101000 -385.12359 -385.12359 2.077135 1.8131601 4.2021892 0.21605584 -385.12359 0 1101100 -385.12359 -385.12359 -0.043792532 -0.10339838 0.219437 -0.24741622 -385.12359 0 1101200 -385.12359 -385.12359 -0.040053523 -0.060620688 -0.11861243 0.059072543 -385.12359 0 1101300 -385.12359 -385.12359 6.8272945e-05 0.0011060414 -0.00069984612 -0.00020137641 -385.12359 0 1101400 -385.12359 -385.12359 3.5706186e-08 6.1394624e-08 -1.2751692e-06 1.3208931e-06 -385.12359 0 1101496 -385.12359 -385.12359 2.0400346e-09 1.3067997e-08 -1.3637279e-08 6.6893863e-09 -385.12359 0 Loop time of 0.757437 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 = -385.123310794 -385.123587232 -385.123587232 Force two-norm initial, final = 0.307032 1.69005e-11 Force max component initial, final = 0.205238 1.05099e-11 Final line search alpha, max atom move = 1 1.05099e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65588 | 0.65588 | 0.65588 | 0.0 | 86.59 Neigh | 0.0094767 | 0.0094767 | 0.0094767 | 0.0 | 1.25 Comm | 0.021744 | 0.021744 | 0.021744 | 0.0 | 2.87 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.11 Other | | 0.06939 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 1101496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101496 -385.10006 -385.10006 60.758684 -259.35051 223.66847 217.9581 -385.10006 0 1101500 -385.10031 -385.10031 -460.38188 -549.07291 -466.71286 -365.35987 -385.10031 0 1101600 -385.1005 -385.1005 -3.0262466 -2.5054648 -0.52787087 -6.0454043 -385.1005 0 1101700 -385.10051 -385.10051 1.4820434 1.1255119 2.4719395 0.84867876 -385.10051 0 1101800 -385.10051 -385.10051 0.1099389 0.10992177 -0.033165959 0.25306088 -385.10051 0 1101900 -385.10051 -385.10051 0.002741935 -0.0010826062 0.065332327 -0.056023916 -385.10051 0 1102000 -385.10051 -385.10051 -0.00031550446 -0.00044718383 -0.00025361329 -0.00024571625 -385.10051 0 1102100 -385.10051 -385.10051 2.8772586e-09 -1.6293115e-07 3.1826423e-07 -1.467013e-07 -385.10051 0 1102200 -385.10051 -385.10051 -1.3600446e-08 -2.1926305e-07 1.302345e-07 4.8227206e-08 -385.10051 0 1102300 -385.10051 -385.10051 -1.3085736e-09 4.1285694e-09 -8.4144287e-09 3.6013839e-10 -385.10051 0 1102338 -385.10051 -385.10051 7.8153443e-09 7.9015608e-09 3.4903533e-09 1.2054119e-08 -385.10051 0 Loop time of 1.0491 on 1 procs for 842 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 = -385.100058478 -385.100508904 -385.100508904 Force two-norm initial, final = 0.321025 1.23235e-11 Force max component initial, final = 0.199932 9.29165e-12 Final line search alpha, max atom move = 1 9.29165e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91466 | 0.91466 | 0.91466 | 0.0 | 87.19 Neigh | 0.0057728 | 0.0057728 | 0.0057728 | 0.0 | 0.55 Comm | 0.029566 | 0.029566 | 0.029566 | 0.0 | 2.82 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.03 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.09 Other | | 0.09782 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22482 ave 22482 max 22482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22482 Ave neighs/atom = 193.81 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 : 1102338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102338 -385.07345 -385.07345 80.331458 -207.04424 201.48412 246.5545 -385.07345 0 1102400 -385.07397 -385.07397 2.3434442 6.3767861 10.516135 -9.8625885 -385.07397 0 1102500 -385.07397 -385.07397 -0.69104568 -0.77708929 0.074653308 -1.3707011 -385.07397 0 1102600 -385.07397 -385.07397 -1.0047918 -0.77603689 -0.74812971 -1.4902088 -385.07397 0 1102700 -385.07397 -385.07397 -0.056330935 1.4967395 -0.074564316 -1.591168 -385.07397 0 1102800 -385.07397 -385.07397 0.13173729 0.076696213 0.0053498193 0.31316584 -385.07397 0 1102900 -385.07397 -385.07397 0.046617336 -0.012226098 0.049702969 0.10237514 -385.07397 0 1103000 -385.07397 -385.07397 0.076262933 0.062788795 0.079867085 0.086132919 -385.07397 0 1103034 -385.07397 -385.07397 0.014558096 0.0023771485 0.0027219672 0.038575173 -385.07397 0 Loop time of 0.910872 on 1 procs for 696 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.073449369 -385.073971954 -385.073971954 Force two-norm initial, final = 0.303741 3.58572e-05 Force max component initial, final = 0.190079 2.97367e-05 Final line search alpha, max atom move = 1 2.97367e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76937 | 0.76937 | 0.76937 | 0.0 | 84.47 Neigh | 0.030257 | 0.030257 | 0.030257 | 0.0 | 3.32 Comm | 0.026743 | 0.026743 | 0.026743 | 0.0 | 2.94 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.10 Other | | 0.08344 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 1103034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103034 -385.04648 -385.04648 104.53404 -116.10771 170.97456 258.73526 -385.04648 0 1103100 -385.047 -385.047 5.490915 2.9325069 5.332948 8.20729 -385.047 0 1103200 -385.047 -385.047 -0.63161961 -1.2563195 -0.88155121 0.24301193 -385.047 0 1103300 -385.047 -385.047 0.77318765 1.0792471 0.82177522 0.41854065 -385.047 0 1103400 -385.047 -385.047 0.38549598 0.5733215 0.41403223 0.16913422 -385.047 0 1103500 -385.047 -385.047 -0.0087101588 -0.051157478 -0.030293582 0.055320584 -385.047 0 1103600 -385.047 -385.047 -0.063136507 -0.045149553 -0.060539283 -0.083720684 -385.047 0 1103700 -385.047 -385.047 -0.00069151515 -0.00035211892 -0.00046111147 -0.0012613151 -385.047 0 1103786 -385.047 -385.047 -0.00015556917 -0.00040358575 -0.00025887942 0.00019575767 -385.047 0 Loop time of 0.926032 on 1 procs for 752 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 = -385.046479861 -385.047004727 -385.047004727 Force two-norm initial, final = 0.267596 4.43323e-07 Force max component initial, final = 0.199485 3.11247e-07 Final line search alpha, max atom move = 1 3.11247e-07 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79265 | 0.79265 | 0.79265 | 0.0 | 85.60 Neigh | 0.020494 | 0.020494 | 0.020494 | 0.0 | 2.21 Comm | 0.026836 | 0.026836 | 0.026836 | 0.0 | 2.90 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.09 Other | | 0.08507 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22458 ave 22458 max 22458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22458 Ave neighs/atom = 193.603 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 : 1103786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103786 -385.02173 -385.02173 123.78516 -23.484261 135.80856 259.03117 -385.02173 0 1103800 -385.02212 -385.02212 -9.0674759 19.199058 4.2744517 -50.675938 -385.02212 0 1103900 -385.02218 -385.02218 0.4618334 0.40552599 0.15533194 0.82464227 -385.02218 0 1104000 -385.02218 -385.02218 -0.16191339 -0.47249891 -0.10856127 0.095320006 -385.02218 0 1104100 -385.02218 -385.02218 -0.069119042 -0.091584266 -0.07324118 -0.04253168 -385.02218 0 1104200 -385.02218 -385.02218 -0.021034276 -0.011835514 0.018696077 -0.06996339 -385.02218 0 1104264 -385.02218 -385.02218 -0.0060190981 -0.019883936 -0.0020800718 0.0039067133 -385.02218 0 Loop time of 0.637859 on 1 procs for 478 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 = -385.021730644 -385.022181881 -385.022181881 Force two-norm initial, final = 0.23744 3.28093e-05 Force max component initial, final = 0.199734 1.53351e-05 Final line search alpha, max atom move = 1 1.53351e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53983 | 0.53983 | 0.53983 | 0.0 | 84.63 Neigh | 0.019448 | 0.019448 | 0.019448 | 0.0 | 3.05 Comm | 0.018495 | 0.018495 | 0.018495 | 0.0 | 2.90 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.10 Other | | 0.05937 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 1104264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104264 -385.00165 -385.00165 117.9945 32.655887 94.010628 227.31699 -385.00165 0 1104300 -385.00193 -385.00193 0.38402976 1.2673465 -0.079792426 -0.035464845 -385.00193 0 1104400 -385.00194 -385.00194 -0.34934656 -1.9360788 0.21019529 0.67784385 -385.00194 0 1104500 -385.00194 -385.00194 -1.4064802 -1.4805087 -1.0186123 -1.7203197 -385.00194 0 1104600 -385.00194 -385.00194 -0.04835672 -0.28003345 -0.037023626 0.17198691 -385.00194 0 1104700 -385.00194 -385.00194 0.075385687 0.1635266 0.10914363 -0.046513164 -385.00194 0 1104800 -385.00194 -385.00194 0.0042160291 0.0042671669 0.0059286279 0.0024522925 -385.00194 0 1104900 -385.00194 -385.00194 0.00016817231 0.00047166132 -0.0004779841 0.00051083969 -385.00194 0 1105000 -385.00194 -385.00194 6.6053485e-08 -1.7808822e-05 2.0335164e-06 1.5973466e-05 -385.00194 0 1105076 -385.00194 -385.00194 -1.8479078e-08 -1.4803307e-08 -2.4781728e-08 -1.5852199e-08 -385.00194 0 Loop time of 1.04277 on 1 procs for 812 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 = -385.001653239 -385.001938601 -385.001938601 Force two-norm initial, final = 0.199068 2.78946e-11 Force max component initial, final = 0.175303 1.91136e-11 Final line search alpha, max atom move = 1 1.91136e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89423 | 0.89423 | 0.89423 | 0.0 | 85.75 Neigh | 0.019474 | 0.019474 | 0.019474 | 0.0 | 1.87 Comm | 0.029889 | 0.029889 | 0.029889 | 0.0 | 2.87 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.10 Other | | 0.09798 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 31 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 : 1105076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105076 -384.98845 -384.98845 86.698915 45.000051 48.958588 166.13811 -384.98845 0 1105100 -384.98856 -384.98856 4.2503078 4.593529 2.4817747 5.6756197 -384.98856 0 1105200 -384.98857 -384.98857 0.19802532 0.27216546 0.35156723 -0.029656743 -384.98857 0 1105300 -384.98857 -384.98857 0.12823539 -0.10588186 0.3441704 0.14641761 -384.98857 0 1105400 -384.98857 -384.98857 0.10679727 0.10090373 0.14132693 0.078161141 -384.98857 0 1105484 -384.98857 -384.98857 7.5196595e-05 -0.0021015245 -0.011861549 0.014188664 -384.98857 0 Loop time of 0.53603 on 1 procs for 408 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 = -384.988454585 -384.988573383 -384.988573383 Force two-norm initial, final = 0.141817 2.88278e-05 Force max component initial, final = 0.128137 1.09432e-05 Final line search alpha, max atom move = 1 1.09432e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45217 | 0.45217 | 0.45217 | 0.0 | 84.35 Neigh | 0.017683 | 0.017683 | 0.017683 | 0.0 | 3.30 Comm | 0.015812 | 0.015812 | 0.015812 | 0.0 | 2.95 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.09 Other | | 0.04978 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1105484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105484 -384.98359 -384.98359 35.293584 31.08781 0.02070534 74.772236 -384.98359 0 1105500 -384.98361 -384.98361 -23.438078 -17.876263 -14.305677 -38.132293 -384.98361 0 1105600 -384.98361 -384.98361 0.45860694 0.76234083 0.20279679 0.41068319 -384.98361 0 1105700 -384.98361 -384.98361 0.051394859 0.072980128 0.019054795 0.062149655 -384.98361 0 1105800 -384.98361 -384.98361 0.011922861 0.012480124 0.011719804 0.011568655 -384.98361 0 1105872 -384.98361 -384.98361 -2.2641976e-05 -0.00092412871 0.0015871661 -0.00073096328 -384.98361 0 Loop time of 0.50784 on 1 procs for 388 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 = -384.98359171 -384.983610146 -384.983610146 Force two-norm initial, final = 0.0633832 5.00157e-06 Force max component initial, final = 0.0576744 1.22432e-06 Final line search alpha, max atom move = 1 1.22432e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43317 | 0.43317 | 0.43317 | 0.0 | 85.30 Neigh | 0.010552 | 0.010552 | 0.010552 | 0.0 | 2.08 Comm | 0.014673 | 0.014673 | 0.014673 | 0.0 | 2.89 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.11 Other | | 0.04879 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105872 -384.98703 -384.98703 -28.858336 2.6803523 -50.274211 -38.981149 -384.98703 0 1105900 -384.98707 -384.98707 -0.15208177 -1.8531867 2.3200818 -0.9231404 -384.98707 0 1106000 -384.98707 -384.98707 -1.8537523 -1.2443378 -1.4543437 -2.8625754 -384.98707 0 1106100 -384.98707 -384.98707 1.3599191 1.2958618 0.86262184 1.9212735 -384.98707 0 1106200 -384.98707 -384.98707 -0.04295261 -0.13147853 -0.14303299 0.14565369 -384.98707 0 1106300 -384.98707 -384.98707 -0.012840583 -0.026858263 -0.010762212 -0.00090127463 -384.98707 0 1106400 -384.98707 -384.98707 -0.0027322018 -0.016577369 -0.0049390338 0.013319798 -384.98707 0 1106500 -384.98707 -384.98707 -0.0005331046 3.2600439e-05 -0.00047257606 -0.0011593382 -384.98707 0 1106600 -384.98707 -384.98707 1.979416e-06 -0.00013627045 0.00013838113 3.8275698e-06 -384.98707 0 1106700 -384.98707 -384.98707 6.3920092e-09 1.0430823e-08 1.6988488e-09 7.0463554e-09 -384.98707 0 1106742 -384.98707 -384.98707 6.1121553e-09 3.9478134e-09 8.8732524e-09 5.5154001e-09 -384.98707 0 Loop time of 1.08818 on 1 procs for 870 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 = -384.98702956 -384.987074174 -384.987074174 Force two-norm initial, final = 0.055082 8.94204e-12 Force max component initial, final = 0.0387794 6.84444e-12 Final line search alpha, max atom move = 1 6.84444e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94698 | 0.94698 | 0.94698 | 0.0 | 87.02 Neigh | 0.0053673 | 0.0053673 | 0.0053673 | 0.0 | 0.49 Comm | 0.030819 | 0.030819 | 0.030819 | 0.0 | 2.83 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.10 Other | | 0.1037 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106742 -384.99748 -384.99748 -92.979847 -22.031716 -97.580152 -159.32767 -384.99748 0 1106800 -384.99769 -384.99769 3.4537496 2.0896079 4.3866761 3.8849647 -384.99769 0 1106900 -384.99769 -384.99769 0.56536495 2.6004029 1.5385284 -2.4428364 -384.99769 0 1107000 -384.99769 -384.99769 0.29072262 0.34257344 0.38493856 0.14465588 -384.99769 0 1107100 -384.99769 -384.99769 -0.33876189 -0.45274712 0.11028682 -0.67382537 -384.99769 0 1107200 -384.99769 -384.99769 0.1276105 0.2256945 0.1013473 0.055789698 -384.99769 0 1107300 -384.99769 -384.99769 0.0028716637 -0.0019969375 0.0060598713 0.0045520572 -384.99769 0 1107400 -384.99769 -384.99769 -0.01235215 -0.012924297 -0.011305447 -0.012826707 -384.99769 0 1107500 -384.99769 -384.99769 0.000358838 -0.0014876203 0.002431884 0.00013225026 -384.99769 0 1107589 -384.99769 -384.99769 -2.0510812e-07 -4.427835e-07 -6.020908e-08 -1.1233178e-07 -384.99769 0 Loop time of 1.05365 on 1 procs for 847 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 = -384.997481119 -384.997694859 -384.997694859 Force two-norm initial, final = 0.153339 5.43597e-10 Force max component initial, final = 0.122895 3.41499e-10 Final line search alpha, max atom move = 1 3.41499e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91024 | 0.91024 | 0.91024 | 0.0 | 86.39 Neigh | 0.013169 | 0.013169 | 0.013169 | 0.0 | 1.25 Comm | 0.030235 | 0.030235 | 0.030235 | 0.0 | 2.87 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.10 Other | | 0.09876 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 1107589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107589 -385.01337 -385.01337 -142.04263 -8.4180533 -142.5749 -275.13493 -385.01337 0 1107600 -385.01374 -385.01374 -39.704039 -173.23646 39.872226 14.252116 -385.01374 0 1107700 -385.01386 -385.01386 -1.348583 -2.7801822 -0.1814561 -1.0841108 -385.01386 0 1107800 -385.01386 -385.01386 -0.47401043 -1.5756282 0.43106072 -0.27746378 -385.01386 0 1107900 -385.01386 -385.01386 0.23461554 0.24988771 0.17331451 0.28064442 -385.01386 0 1108000 -385.01386 -385.01386 -0.24403247 -0.16369019 -0.30061746 -0.26778976 -385.01386 0 1108100 -385.01386 -385.01386 0.061886776 0.080470314 0.042011376 0.063178639 -385.01386 0 1108200 -385.01386 -385.01386 -0.0045345825 -0.005611424 -0.0061085338 -0.0018837898 -385.01386 0 1108300 -385.01386 -385.01386 0.0023964358 0.0023796552 0.0024886217 0.0023210304 -385.01386 0 1108337 -385.01386 -385.01386 -3.2850071e-07 9.328707e-06 5.0221594e-06 -1.5336369e-05 -385.01386 0 Loop time of 0.908772 on 1 procs for 748 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 = -385.013369844 -385.013856263 -385.013856263 Force two-norm initial, final = 0.249411 5.63423e-08 Force max component initial, final = 0.212201 1.27362e-08 Final line search alpha, max atom move = 1 1.27362e-08 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77888 | 0.77888 | 0.77888 | 0.0 | 85.71 Neigh | 0.018211 | 0.018211 | 0.018211 | 0.0 | 2.00 Comm | 0.02658 | 0.02658 | 0.02658 | 0.0 | 2.92 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.10 Other | | 0.08405 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 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 : 1108337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108337 -385.03332 -385.03332 -158.20376 53.614876 -179.38126 -348.84488 -385.03332 0 1108400 -385.03403 -385.03403 0.01130162 -23.883262 13.809909 10.107258 -385.03403 0 1108500 -385.03406 -385.03406 0.60147289 0.77660728 0.69214169 0.33566971 -385.03406 0 1108600 -385.03406 -385.03406 0.072719093 0.49744934 -0.22437244 -0.054919618 -385.03406 0 1108700 -385.03406 -385.03406 -0.096773054 -0.086047972 -0.12862811 -0.075643077 -385.03406 0 1108800 -385.03406 -385.03406 -0.051220011 -0.07171024 0.03755315 -0.11950294 -385.03406 0 1108900 -385.03406 -385.03406 -0.00021072844 1.6923195e-05 -0.00021261598 -0.00043649253 -385.03406 0 1109000 -385.03406 -385.03406 -0.00057540322 -0.0002771494 -0.00088975568 -0.00055930457 -385.03406 0 1109100 -385.03406 -385.03406 -5.0777591e-08 -7.0071143e-07 -4.3606462e-07 9.8444328e-07 -385.03406 0 1109152 -385.03406 -385.03406 -2.1446935e-08 -2.6298098e-08 -1.1291869e-08 -2.6750838e-08 -385.03406 0 Loop time of 1.04301 on 1 procs for 815 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 = -385.033316829 -385.034061875 -385.034061875 Force two-norm initial, final = 0.316357 3.46417e-11 Force max component initial, final = 0.269009 2.063e-11 Final line search alpha, max atom move = 1 2.063e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87252 | 0.87252 | 0.87252 | 0.0 | 83.65 Neigh | 0.042744 | 0.042744 | 0.042744 | 0.0 | 4.10 Comm | 0.031088 | 0.031088 | 0.031088 | 0.0 | 2.98 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.09 Other | | 0.0955 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22458 ave 22458 max 22458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22458 Ave neighs/atom = 193.603 Neighbor list builds = 68 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 : 1109152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109152 -385.05551 -385.05551 -152.14202 135.66637 -214.17626 -377.91619 -385.05551 0 1109200 -385.05628 -385.05628 7.7644536 30.764665 0.7366279 -8.2079315 -385.05628 0 1109300 -385.05634 -385.05634 -2.6033971 -4.5486374 -1.9319058 -1.329648 -385.05634 0 1109400 -385.05634 -385.05634 -0.86253027 -0.84539438 -1.5858966 -0.15629981 -385.05634 0 1109500 -385.05634 -385.05634 0.13641997 -0.056753113 0.021163178 0.44484985 -385.05634 0 1109600 -385.05634 -385.05634 0.088345676 0.13613893 0.058704507 0.070193593 -385.05634 0 1109700 -385.05634 -385.05634 0.015035446 -0.0071311865 0.026563958 0.025673565 -385.05634 0 1109800 -385.05634 -385.05634 0.0096900598 0.0093588023 0.011920874 0.0077905027 -385.05634 0 1109900 -385.05634 -385.05634 0.00061385134 0.00058143839 0.00059788537 0.00066223027 -385.05634 0 1110000 -385.05634 -385.05634 3.4784444e-07 5.1642155e-08 7.1241891e-07 2.7947225e-07 -385.05634 0 1110093 -385.05634 -385.05634 -3.0647187e-08 -1.7935941e-08 -3.7166055e-08 -3.6839565e-08 -385.05634 0 Loop time of 1.20394 on 1 procs for 941 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 = -385.055511229 -385.056342807 -385.056342807 Force two-norm initial, final = 0.361538 4.40765e-11 Force max component initial, final = 0.291374 2.86537e-11 Final line search alpha, max atom move = 1 2.86537e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.016 | 1.016 | 1.016 | 0.0 | 84.39 Neigh | 0.039155 | 0.039155 | 0.039155 | 0.0 | 3.25 Comm | 0.035661 | 0.035661 | 0.035661 | 0.0 | 2.96 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.0011728 | 0.0011728 | 0.0011728 | 0.0 | 0.10 Other | | 0.1117 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 Neighbor list builds = 61 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110093 -385.07686 -385.07686 -122.64353 205.93728 -239.2109 -334.65699 -385.07686 0 1110100 -385.07732 -385.07732 88.147084 42.353979 27.301648 194.78563 -385.07732 0 1110200 -385.07756 -385.07756 3.9496119 2.1325641 6.4932978 3.2229739 -385.07756 0 1110300 -385.07757 -385.07757 0.44133427 0.26024475 0.11435287 0.94940519 -385.07757 0 1110400 -385.07757 -385.07757 0.24196127 -0.0035902085 0.050277637 0.67919639 -385.07757 0 1110500 -385.07757 -385.07757 0.10848302 0.32746124 0.50026673 -0.50227891 -385.07757 0 1110600 -385.07757 -385.07757 0.07988897 0.075176078 0.066293706 0.098197125 -385.07757 0 1110700 -385.07757 -385.07757 -0.0025029838 -0.0072273475 -0.0018721119 0.001590508 -385.07757 0 1110800 -385.07757 -385.07757 2.0788942e-05 2.1115386e-05 2.7325544e-05 1.3925897e-05 -385.07757 0 1110871 -385.07757 -385.07757 -2.087948e-08 -3.6780401e-08 8.7300664e-09 -3.4588106e-08 -385.07757 0 Loop time of 0.981641 on 1 procs for 778 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 = -385.076862489 -385.077566033 -385.077566033 Force two-norm initial, final = 0.363013 2.67208e-10 Force max component initial, final = 0.257977 4.99509e-11 Final line search alpha, max atom move = 0.5 2.49755e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83039 | 0.83039 | 0.83039 | 0.0 | 84.59 Neigh | 0.031007 | 0.031007 | 0.031007 | 0.0 | 3.16 Comm | 0.028835 | 0.028835 | 0.028835 | 0.0 | 2.94 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.10 Other | | 0.09025 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 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 : 1110871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110871 -385.09294 -385.09294 -80.93814 247.86901 -256.36267 -234.32076 -385.09294 0 1110900 -385.09329 -385.09329 -57.00098 -34.211682 -86.884487 -49.906772 -385.09329 0 1111000 -385.09334 -385.09334 4.5534606 -3.5558259 9.8938881 7.3223197 -385.09334 0 1111100 -385.09335 -385.09335 -0.28453171 -0.18995042 -0.30743524 -0.35620946 -385.09335 0 1111200 -385.09335 -385.09335 -0.94713073 -1.3468674 -0.30844925 -1.1860756 -385.09335 0 1111300 -385.09335 -385.09335 -0.022647614 -0.046161412 0.1627162 -0.18449763 -385.09335 0 1111400 -385.09335 -385.09335 -0.045732389 -0.020423035 -0.038709832 -0.078064299 -385.09335 0 1111500 -385.09335 -385.09335 -0.01239798 -0.0063165156 -0.0043742032 -0.026503223 -385.09335 0 1111600 -385.09335 -385.09335 -0.0019768639 -0.0019478538 -0.0019763682 -0.0020063696 -385.09335 0 1111700 -385.09335 -385.09335 7.9415514e-06 4.4393125e-07 1.6987835e-05 6.3928881e-06 -385.09335 0 1111732 -385.09335 -385.09335 -1.6921624e-08 -1.7964917e-06 6.5194138e-06 -4.773687e-06 -385.09335 0 Loop time of 1.12125 on 1 procs for 861 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 = -385.092943149 -385.093346519 -385.093346519 Force two-norm initial, final = 0.333693 7.24699e-09 Force max component initial, final = 0.197593 5.02574e-09 Final line search alpha, max atom move = 1 5.02574e-09 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93843 | 0.93843 | 0.93843 | 0.0 | 83.70 Neigh | 0.046617 | 0.046617 | 0.046617 | 0.0 | 4.16 Comm | 0.033051 | 0.033051 | 0.033051 | 0.0 | 2.95 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.09 Other | | 0.1019 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22482 ave 22482 max 22482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22482 Ave neighs/atom = 193.81 Neighbor list builds = 74 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 : 1111732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111732 -385.09867 -385.09867 -21.7105 265.36932 -260.28946 -70.211352 -385.09867 0 1111800 -385.09879 -385.09879 -0.9912655 -1.3107308 -1.3127033 -0.35036233 -385.09879 0 1111900 -385.09879 -385.09879 -0.48949975 -1.2767047 -0.25739146 0.065596883 -385.09879 0 1112000 -385.09879 -385.09879 0.4673757 0.5175328 0.37078807 0.51380622 -385.09879 0 1112100 -385.09879 -385.09879 -0.033202442 -0.034977396 -0.032126675 -0.032503254 -385.09879 0 1112200 -385.09879 -385.09879 -0.011549683 -0.0083121413 -0.016718585 -0.0096183213 -385.09879 0 1112300 -385.09879 -385.09879 -0.0041214504 -0.0075546459 -0.0046278436 -0.00018186177 -385.09879 0 1112400 -385.09879 -385.09879 -0.00060059217 -0.0034102594 0.001597457 1.1025895e-05 -385.09879 0 1112500 -385.09879 -385.09879 -7.3343052e-06 5.213516e-05 4.8019685e-05 -0.00012215776 -385.09879 0 1112600 -385.09879 -385.09879 -5.8511288e-07 -1.053826e-06 -1.2515329e-07 -5.763594e-07 -385.09879 0 1112682 -385.09879 -385.09879 -3.8362113e-09 -5.0273725e-09 -3.0626154e-09 -3.4186461e-09 -385.09879 0 Loop time of 1.17393 on 1 procs for 950 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 = -385.098669032 -385.098792584 -385.098792584 Force two-norm initial, final = 0.292405 5.86258e-12 Force max component initial, final = 0.204513 3.87295e-12 Final line search alpha, max atom move = 1 3.87295e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0224 | 1.0224 | 1.0224 | 0.0 | 87.09 Neigh | 0.0062549 | 0.0062549 | 0.0062549 | 0.0 | 0.53 Comm | 0.033052 | 0.033052 | 0.033052 | 0.0 | 2.82 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.001231 | 0.001231 | 0.001231 | 0.0 | 0.10 Other | | 0.1108 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22490 ave 22490 max 22490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22490 Ave neighs/atom = 193.879 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112682 -385.08968 -385.08968 53.091467 260.25857 -246.94122 145.95705 -385.08968 0 1112700 -385.08987 -385.08987 -7.5151659 7.406179 2.612015 -32.563692 -385.08987 0 1112800 -385.08988 -385.08988 2.8167835 3.9588537 -0.3175761 4.8090728 -385.08988 0 1112900 -385.08989 -385.08989 -0.30624563 -0.82703628 1.3693058 -1.4610065 -385.08989 0 1113000 -385.08989 -385.08989 0.04133626 0.071984888 0.39288562 -0.34086173 -385.08989 0 1113100 -385.08989 -385.08989 0.086460753 0.33125737 0.016259029 -0.088134144 -385.08989 0 1113200 -385.08989 -385.08989 0.0042713086 0.0026134888 0.006185773 0.004014664 -385.08989 0 1113300 -385.08989 -385.08989 0.00038485654 0.00018244464 0.00071164629 0.00026047869 -385.08989 0 1113400 -385.08989 -385.08989 0.0001990937 0.00020617836 0.00019240499 0.00019869774 -385.08989 0 1113447 -385.08989 -385.08989 -1.2860582e-07 -1.3798898e-07 -1.1352854e-07 -1.3429992e-07 -385.08989 0 Loop time of 0.943164 on 1 procs for 765 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 = -385.089678309 -385.089885363 -385.089885363 Force two-norm initial, final = 0.300881 1.76319e-10 Force max component initial, final = 0.200568 1.06316e-10 Final line search alpha, max atom move = 1 1.06316e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81499 | 0.81499 | 0.81499 | 0.0 | 86.41 Neigh | 0.012631 | 0.012631 | 0.012631 | 0.0 | 1.34 Comm | 0.026703 | 0.026703 | 0.026703 | 0.0 | 2.83 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.10 Other | | 0.08771 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 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 : 1113447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113447 -385.06385 -385.06385 136.12068 233.97297 -218.29721 392.68628 -385.06385 0 1113500 -385.06478 -385.06478 -15.294851 -6.0061631 -12.431381 -27.447008 -385.06478 0 1113600 -385.0648 -385.0648 4.222082 6.9881112 3.8885472 1.7895876 -385.0648 0 1113700 -385.06481 -385.06481 0.24077567 0.11014821 0.43906972 0.1731091 -385.06481 0 1113800 -385.06481 -385.06481 1.2541556 1.9340267 0.39949411 1.4289461 -385.06481 0 1113900 -385.06481 -385.06481 0.081306042 -0.080789453 0.069325353 0.25538223 -385.06481 0 1113994 -385.06481 -385.06481 0.015173192 -0.0065881397 0.010413838 0.041693878 -385.06481 0 Loop time of 0.696397 on 1 procs for 547 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.063847427 -385.064805476 -385.064805476 Force two-norm initial, final = 0.402074 4.90519e-05 Force max component initial, final = 0.302639 3.21285e-05 Final line search alpha, max atom move = 1 3.21285e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58316 | 0.58316 | 0.58316 | 0.0 | 83.74 Neigh | 0.028135 | 0.028135 | 0.028135 | 0.0 | 4.04 Comm | 0.020588 | 0.020588 | 0.020588 | 0.0 | 2.96 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.09 Other | | 0.06377 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 1113994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113994 -385.02232 -385.02232 214.07377 188.52009 -174.37925 628.08046 -385.02232 0 1114000 -385.02382 -385.02382 -9.2839411 -1.0923007 38.678201 -65.437724 -385.02382 0 1114100 -385.02458 -385.02458 7.0206333 8.6127844 7.3255946 5.1235209 -385.02458 0 1114200 -385.02459 -385.02459 3.2869374 5.5422055 2.2401903 2.0784163 -385.02459 0 1114300 -385.02459 -385.02459 0.43084805 0.48973741 0.32077411 0.48203262 -385.02459 0 1114400 -385.02459 -385.02459 -0.80170704 -0.34884084 -1.1821962 -0.8740841 -385.02459 0 1114500 -385.02459 -385.02459 -0.10989461 -0.077579341 -0.1669057 -0.085198783 -385.02459 0 1114600 -385.02459 -385.02459 -0.0018808079 0.00060197206 -0.016814151 0.010569756 -385.02459 0 1114700 -385.02459 -385.02459 -0.036966732 -0.037709595 -0.033924072 -0.03926653 -385.02459 0 1114800 -385.02459 -385.02459 0.00017314752 0.00029042427 7.4003422e-05 0.00015501486 -385.02459 0 1114900 -385.02459 -385.02459 2.395213e-08 -7.3959962e-07 2.013168e-06 -1.201712e-06 -385.02459 0 1115000 -385.02459 -385.02459 1.0177061e-08 -4.5591626e-08 3.7195872e-08 3.8926937e-08 -385.02459 0 1115089 -385.02459 -385.02459 3.1528851e-09 1.1021214e-09 2.0009544e-09 6.3555796e-09 -385.02459 0 Loop time of 1.31068 on 1 procs for 1095 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 = -385.022317076 -385.024587438 -385.024587438 Force two-norm initial, final = 0.545363 8.48374e-12 Force max component initial, final = 0.484131 4.89781e-12 Final line search alpha, max atom move = 1 4.89781e-12 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1259 | 1.1259 | 1.1259 | 0.0 | 85.91 Neigh | 0.022777 | 0.022777 | 0.022777 | 0.0 | 1.74 Comm | 0.037915 | 0.037915 | 0.037915 | 0.0 | 2.89 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.0012624 | 0.0012624 | 0.0012624 | 0.0 | 0.10 Other | | 0.1225 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 1115089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115089 -384.96881 -384.96881 270.65989 128.52121 -125.21585 808.67431 -384.96881 0 1115100 -384.97179 -384.97179 -22.241601 -27.090963 -5.4625553 -34.171287 -384.97179 0 1115200 -384.97251 -384.97251 0.51488369 -7.3846603 6.4417378 2.4875736 -384.97251 0 1115300 -384.97252 -384.97252 0.89718037 1.0430435 0.71359703 0.93490062 -384.97252 0 1115400 -384.97252 -384.97252 -0.45028158 0.35707718 0.65472023 -2.3626421 -384.97252 0 1115500 -384.97252 -384.97252 -0.0023653706 -0.21266552 0.083495952 0.12207345 -384.97252 0 1115600 -384.97252 -384.97252 -0.14692707 -0.088517927 -0.14645695 -0.20580632 -384.97252 0 1115683 -384.97252 -384.97252 0.027630436 0.041613167 0.031150193 0.010127947 -384.97252 0 Loop time of 0.780404 on 1 procs for 594 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 = -384.968813607 -384.972520124 -384.972520124 Force two-norm initial, final = 0.669971 4.2961e-05 Force max component initial, final = 0.623479 3.20959e-05 Final line search alpha, max atom move = 1 3.20959e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63154 | 0.63154 | 0.63154 | 0.0 | 80.93 Neigh | 0.053353 | 0.053353 | 0.053353 | 0.0 | 6.84 Comm | 0.024356 | 0.024356 | 0.024356 | 0.0 | 3.12 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.09 Other | | 0.07029 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115683 -384.90791 -384.90791 295.12927 58.767001 -78.324851 904.94566 -384.90791 0 1115700 -384.91211 -384.91211 -43.688039 -67.15752 -44.370364 -19.536234 -384.91211 0 1115800 -384.91257 -384.91257 -12.412413 -21.18106 0.56091581 -16.617095 -384.91257 0 1115900 -384.91258 -384.91258 -1.1804494 -0.17508798 -1.0003941 -2.3658661 -384.91258 0 1116000 -384.91258 -384.91258 0.24767245 0.66776065 -0.042857596 0.1181143 -384.91258 0 1116100 -384.91258 -384.91258 -0.19821749 -0.36327717 -0.2904087 0.059033384 -384.91258 0 1116200 -384.91258 -384.91258 0.11578154 0.12722128 0.077442648 0.14268069 -384.91258 0 1116300 -384.91258 -384.91258 -0.0056229344 0.036409921 0.035355239 -0.088633964 -384.91258 0 1116400 -384.91258 -384.91258 0.021181497 0.10563066 0.0058499173 -0.047936082 -384.91258 0 1116500 -384.91258 -384.91258 0.01809028 0.016112184 0.020932745 0.01722591 -384.91258 0 1116600 -384.91258 -384.91258 -0.00035860233 -0.00059253002 -0.0004042997 -7.8977262e-05 -384.91258 0 1116700 -384.91258 -384.91258 3.142089e-05 -8.6439505e-05 0.00043663513 -0.00025593296 -384.91258 0 1116800 -384.91258 -384.91258 -1.3003869e-08 -6.0593143e-08 3.6936511e-08 -1.5354975e-08 -384.91258 0 1116900 -384.91258 -384.91258 -2.8811211e-09 -3.4826608e-09 -1.704939e-09 -3.4557634e-09 -384.91258 0 1116901 -384.91258 -384.91258 5.9546535e-09 3.9713752e-09 8.4105508e-09 5.4820346e-09 -384.91258 0 Loop time of 1.5646 on 1 procs for 1218 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 = -384.907905155 -384.912578348 -384.912578348 Force two-norm initial, final = 0.740094 9.86686e-12 Force max component initial, final = 0.697909 6.48899e-12 Final line search alpha, max atom move = 1 6.48899e-12 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3099 | 1.3099 | 1.3099 | 0.0 | 83.72 Neigh | 0.058372 | 0.058372 | 0.058372 | 0.0 | 3.73 Comm | 0.047301 | 0.047301 | 0.047301 | 0.0 | 3.02 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.02 Modify | 0.001487 | 0.001487 | 0.001487 | 0.0 | 0.10 Other | | 0.1472 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116901 -384.84337 -384.84337 295.96023 -6.5832143 -36.786417 931.25033 -384.84337 0 1117000 -384.84837 -384.84837 -1.3192059 -1.6234947 0.27082457 -2.6049476 -384.84837 0 1117100 -384.84838 -384.84838 0.24683084 0.38312977 0.46261362 -0.10525087 -384.84838 0 1117200 -384.84838 -384.84838 -0.66425104 -0.77598397 -1.1486276 -0.068141538 -384.84838 0 1117300 -384.84838 -384.84838 0.52741635 -0.058650594 0.050907288 1.5899924 -384.84838 0 1117400 -384.84838 -384.84838 0.097169198 0.096486166 0.2611094 -0.066087976 -384.84838 0 1117500 -384.84838 -384.84838 0.1730998 0.11138186 -0.01028071 0.41819824 -384.84838 0 1117600 -384.84838 -384.84838 0.1577143 0.183792 0.3517179 -0.062367008 -384.84838 0 1117700 -384.84838 -384.84838 0.00042092065 -0.0015932388 0.0033531931 -0.00049719237 -384.84838 0 1117800 -384.84838 -384.84838 0.00081086631 -0.00037269896 0.0014839721 0.0013213258 -384.84838 0 1117900 -384.84838 -384.84838 0.00025342565 0.0019610774 0.0010774505 -0.0022782509 -384.84838 0 1118000 -384.84838 -384.84838 -5.9430482e-05 -6.0019042e-05 -5.9254278e-05 -5.9018125e-05 -384.84838 0 1118100 -384.84838 -384.84838 -1.0237164e-07 -1.2044509e-07 -8.2052569e-08 -1.0461727e-07 -384.84838 0 1118115 -384.84838 -384.84838 -4.9152004e-10 -7.5104777e-09 2.5087086e-09 3.5272089e-09 -384.84838 0 Loop time of 1.52681 on 1 procs for 1214 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 = -384.843370084 -384.848384073 -384.848384073 Force two-norm initial, final = 0.761188 9.56497e-12 Force max component initial, final = 0.718424 5.79721e-12 Final line search alpha, max atom move = 1 5.79721e-12 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2953 | 1.2953 | 1.2953 | 0.0 | 84.84 Neigh | 0.040552 | 0.040552 | 0.040552 | 0.0 | 2.66 Comm | 0.045274 | 0.045274 | 0.045274 | 0.0 | 2.97 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.02 Modify | 0.0015142 | 0.0015142 | 0.0015142 | 0.0 | 0.10 Other | | 0.1439 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 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 : 1118115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118115 -384.77831 -384.77831 293.01688 -49.384801 -1.4459087 929.88134 -384.77831 0 1118200 -384.78327 -384.78327 3.762124 -7.4724158 12.249242 6.5095455 -384.78327 0 1118300 -384.7833 -384.7833 -1.998019 1.1675088 -6.4122863 -0.74927947 -384.7833 0 1118400 -384.78331 -384.78331 -0.16204132 1.6068175 -1.3884185 -0.70452293 -384.78331 0 1118500 -384.78331 -384.78331 -0.43095263 -0.48802082 -0.49537959 -0.30945748 -384.78331 0 1118600 -384.78331 -384.78331 0.0031897039 -0.12068047 0.054734737 0.075514842 -384.78331 0 1118700 -384.78331 -384.78331 -0.0014507006 -0.0028097418 -0.0068171502 0.0052747901 -384.78331 0 1118800 -384.78331 -384.78331 -0.0014851713 -0.0013523778 -0.0010218403 -0.0020812959 -384.78331 0 1118900 -384.78331 -384.78331 -4.5448e-08 1.013554e-07 -1.0578111e-07 -1.3191829e-07 -384.78331 0 1119000 -384.78331 -384.78331 -1.0523835e-08 2.2208607e-08 -4.5726073e-08 -8.0540383e-09 -384.78331 0 1119002 -384.78331 -384.78331 -3.8915421e-09 -4.6052086e-09 -1.9413226e-09 -5.1280951e-09 -384.78331 0 Loop time of 1.10751 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 = -384.778310272 -384.783305869 -384.783305869 Force two-norm initial, final = 0.761726 1.10241e-11 Force max component initial, final = 0.717598 3.95659e-12 Final line search alpha, max atom move = 1 3.95659e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92534 | 0.92534 | 0.92534 | 0.0 | 83.55 Neigh | 0.045907 | 0.045907 | 0.045907 | 0.0 | 4.15 Comm | 0.033405 | 0.033405 | 0.033405 | 0.0 | 3.02 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.10 Other | | 0.1016 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119002 -384.71591 -384.71591 292.80169 -65.677779 22.955683 921.12718 -384.71591 0 1119100 -384.72068 -384.72068 -15.903369 -6.3870759 -18.171496 -23.151534 -384.72068 0 1119200 -384.72069 -384.72069 -0.37862096 0.86499758 0.7723111 -2.7731716 -384.72069 0 1119300 -384.72069 -384.72069 0.99292822 2.4984808 0.59250796 -0.11220408 -384.72069 0 1119400 -384.72069 -384.72069 -0.047740458 -0.078520344 -0.004583991 -0.060117038 -384.72069 0 1119500 -384.72069 -384.72069 -0.017896132 0.00029009367 -0.02815585 -0.02582264 -384.72069 0 1119600 -384.72069 -384.72069 -0.019399583 -0.033492699 -0.039696475 0.014990425 -384.72069 0 1119700 -384.72069 -384.72069 -0.016005483 -0.031959959 -0.026242171 0.01018568 -384.72069 0 1119741 -384.72069 -384.72069 0.00031879286 0.00020329537 0.0010027612 -0.00024967799 -384.72069 0 Loop time of 0.98801 on 1 procs for 739 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 = -384.715910668 -384.720691743 -384.720691743 Force two-norm initial, final = 0.754246 2.40854e-06 Force max component initial, final = 0.711072 7.74314e-07 Final line search alpha, max atom move = 1 7.74314e-07 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80833 | 0.80833 | 0.80833 | 0.0 | 81.81 Neigh | 0.05669 | 0.05669 | 0.05669 | 0.0 | 5.74 Comm | 0.030688 | 0.030688 | 0.030688 | 0.0 | 3.11 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.09 Other | | 0.09123 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119741 -384.65914 -384.65914 285.74716 -68.131476 36.117967 889.255 -384.65914 0 1119800 -384.66325 -384.66325 -16.196297 -27.243684 -45.956073 24.610867 -384.66325 0 1119900 -384.66335 -384.66335 -1.399977 -1.5946348 -1.6638232 -0.94147308 -384.66335 0 1120000 -384.66335 -384.66335 0.70639233 0.28688071 0.68524706 1.1470492 -384.66335 0 1120063 -384.66335 -384.66335 -0.18940433 -0.10242252 -0.20661962 -0.25917087 -384.66335 0 Loop time of 0.458476 on 1 procs for 322 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 = -384.659137906 -384.663347063 -384.663347063 Force two-norm initial, final = 0.726159 0.000271652 Force max component initial, final = 0.6867 0.000200109 Final line search alpha, max atom move = 1 0.000200109 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34655 | 0.34655 | 0.34655 | 0.0 | 75.59 Neigh | 0.057412 | 0.057412 | 0.057412 | 0.0 | 12.52 Comm | 0.015584 | 0.015584 | 0.015584 | 0.0 | 3.40 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.01 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.08 Other | | 0.03848 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120063 -384.67138 -384.67138 -54.178045 -22.403991 11.521988 -151.65213 -384.67138 0 1120100 -384.67148 -384.67148 3.8809554 2.2451978 4.5277618 4.8699066 -384.67148 0 1120200 -384.67148 -384.67148 -0.041699899 -0.094881065 0.055174901 -0.085393534 -384.67148 0 1120300 -384.67148 -384.67148 -0.092703174 -0.19645923 -0.025452597 -0.056197697 -384.67148 0 1120400 -384.67148 -384.67148 -0.17750594 0.034219528 -0.27137974 -0.29535761 -384.67148 0 1120500 -384.67148 -384.67148 -0.073375236 -0.072907928 -0.13147009 -0.015747689 -384.67148 0 1120600 -384.67148 -384.67148 -0.010321122 -0.033084771 -0.0091553177 0.011276724 -384.67148 0 1120687 -384.67148 -384.67148 0.026844056 0.031319045 0.0053444552 0.043868668 -384.67148 0 Loop time of 0.753498 on 1 procs for 624 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 = -384.671384152 -384.671483738 -384.671483738 Force two-norm initial, final = 0.122615 4.83002e-05 Force max component initial, final = 0.117148 3.38885e-05 Final line search alpha, max atom move = 1 3.38885e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64543 | 0.64543 | 0.64543 | 0.0 | 85.66 Neigh | 0.014366 | 0.014366 | 0.014366 | 0.0 | 1.91 Comm | 0.021957 | 0.021957 | 0.021957 | 0.0 | 2.91 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.10 Other | | 0.07089 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 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 : 1120687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120687 -384.61759 -384.61759 242.68514 -91.616997 18.98601 800.68642 -384.61759 0 1120700 -384.62039 -384.62039 135.763 48.179453 -7.1960194 366.30555 -384.62039 0 1120800 -384.62085 -384.62085 -3.7345017 -13.519858 -5.3919732 7.7083255 -384.62085 0 1120900 -384.62085 -384.62085 -0.093280711 -0.068639944 -0.16671267 -0.044489521 -384.62085 0 1121000 -384.62085 -384.62085 0.098987062 0.13124023 0.13931496 0.026405988 -384.62085 0 1121100 -384.62085 -384.62085 0.027694108 -0.014750319 0.024933871 0.072898773 -384.62085 0 1121200 -384.62085 -384.62085 0.017657517 0.032204386 0.0090206438 0.01174752 -384.62085 0 1121300 -384.62085 -384.62085 0.00095147889 -6.7754729e-05 0.0037680886 -0.0008458972 -384.62085 0 1121400 -384.62085 -384.62085 -0.015553159 -0.011147946 -0.021152204 -0.014359327 -384.62085 0 1121500 -384.62085 -384.62085 -0.00033980682 -0.0004248837 -0.00025657609 -0.00033796069 -384.62085 0 1121600 -384.62085 -384.62085 1.4153183e-06 8.5085119e-07 1.7224566e-06 1.6726471e-06 -384.62085 0 1121686 -384.62085 -384.62085 2.9690301e-09 -1.3189429e-09 5.3225739e-09 4.9034593e-09 -384.62085 0 Loop time of 1.26466 on 1 procs for 999 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 = -384.617592727 -384.620854667 -384.620854667 Force two-norm initial, final = 0.654357 8.46518e-12 Force max component initial, final = 0.618478 4.11238e-12 Final line search alpha, max atom move = 1 4.11238e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0636 | 1.0636 | 1.0636 | 0.0 | 84.10 Neigh | 0.043961 | 0.043961 | 0.043961 | 0.0 | 3.48 Comm | 0.037694 | 0.037694 | 0.037694 | 0.0 | 2.98 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.0012567 | 0.0012567 | 0.0012567 | 0.0 | 0.10 Other | | 0.1179 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 69 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121686 -384.57492 -384.57492 204.70228 -89.414182 9.0112274 694.5098 -384.57492 0 1121700 -384.57705 -384.57705 -209.5733 -171.85492 -354.72758 -102.1374 -384.57705 0 1121800 -384.57738 -384.57738 -20.259098 -29.653756 -30.134047 -0.98949176 -384.57738 0 1121900 -384.57741 -384.57741 -6.9391569 -9.6911418 -9.8834261 -1.2429029 -384.57741 0 1122000 -384.57741 -384.57741 -1.7734882 -2.2428364 -2.2541405 -0.82348772 -384.57741 0 1122100 -384.57741 -384.57741 0.044120974 0.52101813 0.017421879 -0.40607709 -384.57741 0 1122200 -384.57741 -384.57741 -0.34602838 -0.26836581 -0.41009643 -0.3596229 -384.57741 0 1122261 -384.57741 -384.57741 0.21439409 0.2556051 0.10462954 0.28294764 -384.57741 0 Loop time of 0.852988 on 1 procs for 575 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 = -384.574923779 -384.577410871 -384.577410871 Force two-norm initial, final = 0.567859 0.000327817 Force max component initial, final = 0.536617 0.000218597 Final line search alpha, max atom move = 1 0.000218597 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61634 | 0.61634 | 0.61634 | 0.0 | 72.26 Neigh | 0.13669 | 0.13669 | 0.13669 | 0.0 | 16.02 Comm | 0.029844 | 0.029844 | 0.029844 | 0.0 | 3.50 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.08 Other | | 0.06925 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 226 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122261 -384.53941 -384.53941 171.67141 -71.274224 7.4954917 578.79296 -384.53941 0 1122300 -384.541 -384.541 -1.2362635 5.1167813 -6.6956718 -2.1299 -384.541 0 1122400 -384.54105 -384.54105 8.7714398 -0.79519214 0.89670015 26.212812 -384.54105 0 1122500 -384.54106 -384.54106 1.2150715 -0.18811589 0.013568958 3.8197616 -384.54106 0 1122600 -384.54106 -384.54106 -0.051183028 1.2462106 1.4459995 -2.8457591 -384.54106 0 1122700 -384.54106 -384.54106 0.19279904 0.31614003 0.39209526 -0.12983817 -384.54106 0 1122800 -384.54106 -384.54106 0.43351195 0.57531341 0.79917913 -0.073956701 -384.54106 0 1122900 -384.54106 -384.54106 0.042913215 -0.0083214512 0.068364077 0.068697019 -384.54106 0 1123000 -384.54106 -384.54106 -0.17855529 -0.15511715 -0.1758615 -0.20468723 -384.54106 0 1123058 -384.54106 -384.54106 0.0060167099 0.010025519 0.026328917 -0.018304306 -384.54106 0 Loop time of 1.02452 on 1 procs for 797 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 = -384.539408197 -384.541056828 -384.541056828 Force two-norm initial, final = 0.472681 3.3232e-05 Force max component initial, final = 0.447324 2.03523e-05 Final line search alpha, max atom move = 1 2.03523e-05 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85057 | 0.85057 | 0.85057 | 0.0 | 83.02 Neigh | 0.04711 | 0.04711 | 0.04711 | 0.0 | 4.60 Comm | 0.031098 | 0.031098 | 0.031098 | 0.0 | 3.04 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.09 Other | | 0.09457 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123058 -384.5107 -384.5107 132.51617 -52.972993 4.308963 446.21255 -384.5107 0 1123100 -384.51169 -384.51169 -4.2460415 28.708365 -5.0131451 -36.433345 -384.51169 0 1123200 -384.51172 -384.51172 10.64773 14.146317 16.306282 1.4905908 -384.51172 0 1123300 -384.51173 -384.51173 3.6961754 4.6706728 5.3100837 1.1077698 -384.51173 0 1123400 -384.51173 -384.51173 0.17153853 0.17378796 0.20996271 0.13086492 -384.51173 0 1123500 -384.51173 -384.51173 0.17176047 -0.089067963 0.45242041 0.15192896 -384.51173 0 1123600 -384.51173 -384.51173 0.048027688 0.072976427 -0.016133948 0.087240586 -384.51173 0 1123627 -384.51173 -384.51173 -0.061232643 -0.13363596 -0.01901123 -0.031050734 -384.51173 0 Loop time of 0.779419 on 1 procs for 569 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 = -384.510697491 -384.511727623 -384.511727623 Force two-norm initial, final = 0.364391 0.000120244 Force max component initial, final = 0.344928 0.000103328 Final line search alpha, max atom move = 1 0.000103328 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60487 | 0.60487 | 0.60487 | 0.0 | 77.61 Neigh | 0.081123 | 0.081123 | 0.081123 | 0.0 | 10.41 Comm | 0.0255 | 0.0255 | 0.0255 | 0.0 | 3.27 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.09 Other | | 0.06709 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 132 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123627 -384.4893 -384.4893 97.238682 -35.816689 4.6653143 322.86742 -384.4893 0 1123700 -384.48982 -384.48982 -8.1176137 -10.543708 -11.474033 -2.3351006 -384.48982 0 1123800 -384.48983 -384.48983 1.5956877 0.649091 2.4009979 1.7369744 -384.48983 0 1123900 -384.48983 -384.48983 -0.12901559 -0.10152275 -0.12792924 -0.15759479 -384.48983 0 1124000 -384.48983 -384.48983 -1.110244e-06 -0.00039771245 -0.00084705078 0.0012414325 -384.48983 0 1124100 -384.48983 -384.48983 8.6126199e-06 6.5030657e-06 -7.4996681e-06 2.6834462e-05 -384.48983 0 1124200 -384.48983 -384.48983 1.0953618e-08 -1.5847156e-06 -1.2124648e-07 1.738823e-06 -384.48983 0 1124300 -384.48983 -384.48983 2.0476343e-09 4.0012101e-09 -1.6293879e-10 2.3046316e-09 -384.48983 0 1124360 -384.48983 -384.48983 -3.7240386e-09 -1.5998938e-09 -9.2004488e-09 -3.7177324e-10 -384.48983 0 Loop time of 0.927492 on 1 procs for 733 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 = -384.489296822 -384.489828253 -384.489828253 Force two-norm initial, final = 0.263456 7.61004e-12 Force max component initial, final = 0.249625 7.11422e-12 Final line search alpha, max atom move = 1 7.11422e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78134 | 0.78134 | 0.78134 | 0.0 | 84.24 Neigh | 0.032085 | 0.032085 | 0.032085 | 0.0 | 3.46 Comm | 0.027665 | 0.027665 | 0.027665 | 0.0 | 2.98 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.09 Other | | 0.08539 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 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 : 1124360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124360 -384.47601 -384.47601 57.117357 -21.164401 1.7903643 190.72611 -384.47601 0 1124400 -384.4762 -384.4762 2.7183982 3.7842365 7.1578203 -2.7868622 -384.4762 0 1124500 -384.4762 -384.4762 2.6405962 3.653298 3.43466 0.8338306 -384.4762 0 1124600 -384.4762 -384.4762 0.37319347 0.098570048 0.92716918 0.09384119 -384.4762 0 1124700 -384.4762 -384.4762 0.00092799275 0.0033330124 0.14494333 -0.14549237 -384.4762 0 1124800 -384.4762 -384.4762 0.0015915054 0.0024930702 0.0034109378 -0.0011294918 -384.4762 0 1124900 -384.4762 -384.4762 0.00047908142 0.00069240523 0.00021178198 0.00053305705 -384.4762 0 1124923 -384.4762 -384.4762 -3.8589939e-05 -3.6682226e-05 -6.100351e-05 -1.8084081e-05 -384.4762 0 Loop time of 0.717784 on 1 procs for 563 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 = -384.476012705 -384.476204602 -384.476204602 Force two-norm initial, final = 0.155499 6.87404e-08 Force max component initial, final = 0.14748 4.71746e-08 Final line search alpha, max atom move = 1 4.71746e-08 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60293 | 0.60293 | 0.60293 | 0.0 | 84.00 Neigh | 0.025517 | 0.025517 | 0.025517 | 0.0 | 3.55 Comm | 0.021595 | 0.021595 | 0.021595 | 0.0 | 3.01 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.10 Other | | 0.06687 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 1124923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124923 -384.47167 -384.47167 22.985463 3.897563 -6.1286025 71.18743 -384.47167 0 1125000 -384.4717 -384.4717 5.6130429 5.0076717 6.4854764 5.3459805 -384.4717 0 1125100 -384.4717 -384.4717 -0.14441564 -0.3940569 -0.1699477 0.13075769 -384.4717 0 1125200 -384.4717 -384.4717 -0.19793368 -0.28100291 -0.208016 -0.10478212 -384.4717 0 1125300 -384.4717 -384.4717 0.13310601 0.015564836 -0.22346052 0.60721371 -384.4717 0 1125400 -384.4717 -384.4717 -0.0091708603 -0.013273028 -0.007965682 -0.0062738707 -384.4717 0 1125500 -384.4717 -384.4717 6.2437237e-05 -0.00025910977 0.00016188261 0.00028453888 -384.4717 0 1125600 -384.4717 -384.4717 2.0704525e-05 -1.1642277e-05 2.8742837e-05 4.5013016e-05 -384.4717 0 1125700 -384.4717 -384.4717 -1.3651675e-07 2.3179929e-07 -5.9833281e-07 -4.301673e-08 -384.4717 0 1125741 -384.4717 -384.4717 4.1824078e-08 2.4558548e-08 5.1117209e-08 4.9796476e-08 -384.4717 0 Loop time of 0.986111 on 1 procs for 818 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 = -384.471670282 -384.471697598 -384.471697598 Force two-norm initial, final = 0.0580137 6.43356e-11 Force max component initial, final = 0.0550498 3.95307e-11 Final line search alpha, max atom move = 1 3.95307e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85535 | 0.85535 | 0.85535 | 0.0 | 86.74 Neigh | 0.0078573 | 0.0078573 | 0.0078573 | 0.0 | 0.80 Comm | 0.02824 | 0.02824 | 0.02824 | 0.0 | 2.86 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.10 Other | | 0.09355 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 1125741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125741 -384.47657 -384.47657 -15.245715 31.018093 -18.284197 -58.471042 -384.47657 0 1125800 -384.4766 -384.4766 4.8631838 6.7967362 6.842321 0.95049413 -384.4766 0 1125900 -384.4766 -384.4766 -2.4704492 -0.97657982 -1.6210549 -4.8137129 -384.4766 0 1126000 -384.4766 -384.4766 0.45727298 0.66805859 0.44810673 0.25565361 -384.4766 0 1126100 -384.4766 -384.4766 0.0039780933 -0.029624244 0.066429418 -0.024870894 -384.4766 0 1126200 -384.4766 -384.4766 0.0016394826 0.0017496503 0.00054474667 0.0026240507 -384.4766 0 1126300 -384.4766 -384.4766 4.3636089e-07 -2.1629797e-07 7.2820285e-07 7.9717778e-07 -384.4766 0 1126400 -384.4766 -384.4766 2.4481072e-08 -2.3660838e-08 5.1084836e-08 4.6019219e-08 -384.4766 0 1126439 -384.4766 -384.4766 -2.8638953e-08 -5.5883605e-08 -1.5744818e-08 -1.4288435e-08 -384.4766 0 Loop time of 0.86874 on 1 procs for 698 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 = -384.476573789 -384.476600541 -384.476600541 Force two-norm initial, final = 0.0562835 4.70616e-11 Force max component initial, final = 0.0452172 4.3214e-11 Final line search alpha, max atom move = 1 4.3214e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75464 | 0.75464 | 0.75464 | 0.0 | 86.87 Neigh | 0.0054166 | 0.0054166 | 0.0054166 | 0.0 | 0.62 Comm | 0.024775 | 0.024775 | 0.024775 | 0.0 | 2.85 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.10 Other | | 0.08292 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 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 : 1126439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126439 -384.49026 -384.49026 -58.452971 42.725794 -26.871024 -191.21368 -384.49026 0 1126500 -384.49045 -384.49045 -5.3025502 -10.441439 1.2503083 -6.71652 -384.49045 0 1126600 -384.49046 -384.49046 -0.09598829 0.14940877 0.0041053202 -0.44147896 -384.49046 0 1126700 -384.49046 -384.49046 -2.0416697 -2.575963 -1.0981184 -2.4509277 -384.49046 0 1126800 -384.49046 -384.49046 0.011363911 -0.15737546 0.18296398 0.0085032104 -384.49046 0 1126900 -384.49046 -384.49046 0.017232378 -0.009451961 0.00858323 0.052565864 -384.49046 0 1127000 -384.49046 -384.49046 0.00026919309 0.00028816079 0.00030795104 0.00021146743 -384.49046 0 1127100 -384.49046 -384.49046 5.3547548e-06 -5.9526313e-06 4.7151204e-06 1.7301775e-05 -384.49046 0 1127182 -384.49046 -384.49046 -1.9356857e-07 -1.9892357e-07 -1.9688011e-07 -1.8490203e-07 -384.49046 0 Loop time of 0.91118 on 1 procs for 743 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 = -384.490255292 -384.490455349 -384.490455349 Force two-norm initial, final = 0.160281 2.9787e-10 Force max component initial, final = 0.147868 1.53812e-10 Final line search alpha, max atom move = 1 1.53812e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78301 | 0.78301 | 0.78301 | 0.0 | 85.93 Neigh | 0.016263 | 0.016263 | 0.016263 | 0.0 | 1.78 Comm | 0.026427 | 0.026427 | 0.026427 | 0.0 | 2.90 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.09 Other | | 0.0845 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 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 : 1127182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127182 -384.51186 -384.51186 -105.22806 40.884037 -27.376176 -329.19204 -384.51186 0 1127200 -384.51236 -384.51236 11.733493 -12.682406 -50.506413 98.389297 -384.51236 0 1127300 -384.51243 -384.51243 6.393436 10.459057 10.636232 -1.9149813 -384.51243 0 1127400 -384.51244 -384.51244 3.705387 4.9971863 5.111397 1.0075776 -384.51244 0 1127500 -384.51244 -384.51244 -0.20862487 0.49398369 0.34831625 -1.4681745 -384.51244 0 1127600 -384.51244 -384.51244 0.040034485 0.02078582 0.11405263 -0.014734995 -384.51244 0 1127700 -384.51244 -384.51244 0.036410557 0.099116954 -0.053535591 0.063650308 -384.51244 0 1127800 -384.51244 -384.51244 0.03154516 0.035305626 -0.006046676 0.06537653 -384.51244 0 1127900 -384.51244 -384.51244 -0.014559202 -0.013376722 -0.016759415 -0.013541468 -384.51244 0 1128000 -384.51244 -384.51244 0.0018381031 0.0026846287 0.0035249813 -0.00069530075 -384.51244 0 1128100 -384.51244 -384.51244 6.9237698e-05 -0.00010520465 0.00010416217 0.00020875557 -384.51244 0 1128200 -384.51244 -384.51244 7.1865633e-07 1.2074651e-06 -2.5272312e-08 9.7377625e-07 -384.51244 0 1128300 -384.51244 -384.51244 2.1842275e-07 2.5107431e-07 1.8368563e-07 2.2050831e-07 -384.51244 0 1128325 -384.51244 -384.51244 2.7280759e-09 6.125204e-09 1.8542553e-09 2.0476835e-10 -384.51244 0 Loop time of 1.46528 on 1 procs for 1143 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 = -384.51186147 -384.512436844 -384.512436844 Force two-norm initial, final = 0.268974 1.31522e-11 Force max component initial, final = 0.254552 4.73543e-12 Final line search alpha, max atom move = 1 4.73543e-12 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2333 | 1.2333 | 1.2333 | 0.0 | 84.17 Neigh | 0.050547 | 0.050547 | 0.050547 | 0.0 | 3.45 Comm | 0.043243 | 0.043243 | 0.043243 | 0.0 | 2.95 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.02 Modify | 0.0014415 | 0.0014415 | 0.0014415 | 0.0 | 0.10 Other | | 0.1364 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 80 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128325 -384.54087 -384.54087 -147.96795 44.699346 -22.635686 -465.96752 -384.54087 0 1128400 -384.54194 -384.54194 -15.967087 -28.731698 -33.434373 14.264811 -384.54194 0 1128500 -384.54199 -384.54199 -10.875139 -14.4443 -15.591901 -2.5892173 -384.54199 0 1128600 -384.542 -384.542 -2.8642263 -3.5773043 -3.839434 -1.1759407 -384.542 0 1128700 -384.542 -384.542 -0.44532561 -0.073584486 -2.415172 1.1527796 -384.542 0 1128800 -384.542 -384.542 -0.19776736 -0.20015551 -0.16518776 -0.2279588 -384.542 0 1128900 -384.542 -384.542 -0.03581445 -0.24963663 0.07533996 0.066853319 -384.542 0 1129000 -384.542 -384.542 0.0070869392 0.0041047209 0.01410156 0.0030545364 -384.542 0 1129100 -384.542 -384.542 -4.2457662e-06 3.9279554e-07 9.6517211e-05 -0.00010964731 -384.542 0 1129200 -384.542 -384.542 -8.459039e-11 6.3117497e-08 -4.4726841e-08 -1.8644428e-08 -384.542 0 1129272 -384.542 -384.542 -4.6657373e-11 -2.7452785e-09 -2.9739683e-09 5.5792747e-09 -384.542 0 Loop time of 1.3108 on 1 procs for 947 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 = -384.540866775 -384.541996373 -384.541996373 Force two-norm initial, final = 0.377742 6.02316e-12 Force max component initial, final = 0.360264 4.31388e-12 Final line search alpha, max atom move = 1 4.31388e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0047 | 1.0047 | 1.0047 | 0.0 | 76.65 Neigh | 0.15094 | 0.15094 | 0.15094 | 0.0 | 11.52 Comm | 0.043097 | 0.043097 | 0.043097 | 0.0 | 3.29 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0011699 | 0.0011699 | 0.0011699 | 0.0 | 0.09 Other | | 0.1107 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 242 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129272 -384.57738 -384.57738 -187.7442 55.278637 -20.488659 -598.02259 -384.57738 0 1129300 -384.57905 -384.57905 30.887229 -1.2936183 27.83566 66.119645 -384.57905 0 1129400 -384.57917 -384.57917 7.4446132 -2.2435806 -2.0128085 26.590229 -384.57917 0 1129500 -384.57919 -384.57919 2.791081 -1.1332837 -1.1484374 10.654964 -384.57919 0 1129600 -384.5792 -384.5792 0.16363613 1.0349882 1.606793 -2.1508728 -384.5792 0 1129700 -384.5792 -384.5792 -0.59275173 -0.39816731 -1.5657732 0.18568537 -384.5792 0 1129800 -384.5792 -384.5792 -0.058390661 -0.057481474 -0.11666945 -0.0010210603 -384.5792 0 1129900 -384.5792 -384.5792 -0.02497829 -0.037435492 -0.0075133329 -0.029986045 -384.5792 0 1129956 -384.5792 -384.5792 -0.01302561 0.014618411 -0.028432357 -0.025262882 -384.5792 0 Loop time of 1.02705 on 1 procs for 684 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.577383855 -384.579196197 -384.579196197 Force two-norm initial, final = 0.483618 3.18061e-05 Force max component initial, final = 0.462268 2.19729e-05 Final line search alpha, max atom move = 1 2.19729e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74119 | 0.74119 | 0.74119 | 0.0 | 72.17 Neigh | 0.16749 | 0.16749 | 0.16749 | 0.0 | 16.31 Comm | 0.035534 | 0.035534 | 0.035534 | 0.0 | 3.46 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.08 Other | | 0.08186 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 274 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129956 -384.62189 -384.62189 -225.57498 62.4721 -23.878614 -715.31842 -384.62189 0 1130000 -384.62438 -384.62438 -13.05389 -13.302683 -0.39171547 -25.467272 -384.62438 0 1130100 -384.62453 -384.62453 -3.3539121 -11.021434 -5.6654016 6.6250991 -384.62453 0 1130200 -384.62453 -384.62453 1.1304067 0.23334969 1.0554452 2.1024252 -384.62453 0 1130300 -384.62453 -384.62453 -0.036432449 0.15143994 -0.027225964 -0.23351132 -384.62453 0 1130400 -384.62453 -384.62453 0.021793522 0.020923952 -0.036973677 0.08143029 -384.62453 0 1130500 -384.62453 -384.62453 -0.0046504689 0.024263224 -0.036989634 -0.0012249964 -384.62453 0 1130600 -384.62453 -384.62453 -0.0012791148 -0.00127914 -0.0024204747 -0.00013772958 -384.62453 0 1130700 -384.62453 -384.62453 -9.4167303e-06 -3.5008537e-05 -5.4612969e-05 6.1371316e-05 -384.62453 0 1130800 -384.62453 -384.62453 -1.7072108e-09 2.5464826e-10 -3.1786551e-09 -2.1976256e-09 -384.62453 0 1130815 -384.62453 -384.62453 1.5198966e-09 1.0225477e-08 2.3260584e-09 -7.9918457e-09 -384.62453 0 Loop time of 1.14123 on 1 procs for 859 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 = -384.621889252 -384.624532426 -384.624532426 Force two-norm initial, final = 0.578257 1.35643e-11 Force max component initial, final = 0.552804 7.8989e-12 Final line search alpha, max atom move = 1 7.8989e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9418 | 0.9418 | 0.9418 | 0.0 | 82.52 Neigh | 0.060602 | 0.060602 | 0.060602 | 0.0 | 5.31 Comm | 0.034233 | 0.034233 | 0.034233 | 0.0 | 3.00 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.001101 | 0.001101 | 0.001101 | 0.0 | 0.10 Other | | 0.1033 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 100 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130815 -384.67481 -384.67481 -257.61493 63.175136 -27.272323 -808.74759 -384.67481 0 1130900 -384.67816 -384.67816 1.5276017 17.872912 19.271602 -32.561708 -384.67816 0 1131000 -384.67826 -384.67826 9.0167708 18.081897 18.303146 -9.3347307 -384.67826 0 1131100 -384.67828 -384.67828 4.2643777 7.6533796 7.7280341 -2.5882805 -384.67828 0 1131200 -384.67828 -384.67828 -0.3621398 1.1574893 1.5436277 -3.7875365 -384.67828 0 1131300 -384.67828 -384.67828 0.34502296 0.60727919 0.94283901 -0.51504932 -384.67828 0 1131400 -384.67828 -384.67828 -0.13167858 -0.19072868 -0.13756451 -0.066742559 -384.67828 0 1131500 -384.67828 -384.67828 -0.0010619545 0.00052495758 -0.0040510741 0.00034025308 -384.67828 0 1131600 -384.67828 -384.67828 -0.0043336951 0.00024540473 -0.0095443269 -0.0037021632 -384.67828 0 1131700 -384.67828 -384.67828 -0.00051139648 -0.00053884803 -0.002246819 0.0012514776 -384.67828 0 1131800 -384.67828 -384.67828 -2.4523732e-05 -6.539437e-05 -5.0333842e-05 4.2157018e-05 -384.67828 0 1131900 -384.67828 -384.67828 -8.348696e-08 -2.7395175e-06 2.5510811e-06 -6.2024523e-08 -384.67828 0 1131949 -384.67828 -384.67828 1.1094799e-09 1.0055096e-08 4.8582515e-09 -1.1584908e-08 -384.67828 0 Loop time of 1.59356 on 1 procs for 1134 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 = -384.674813051 -384.678283079 -384.678283079 Force two-norm initial, final = 0.654539 2.17368e-11 Force max component initial, final = 0.624819 8.95158e-12 Final line search alpha, max atom move = 1 8.95158e-12 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2475 | 1.2475 | 1.2475 | 0.0 | 78.28 Neigh | 0.1564 | 0.1564 | 0.1564 | 0.0 | 9.81 Comm | 0.050844 | 0.050844 | 0.050844 | 0.0 | 3.19 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0013776 | 0.0013776 | 0.0013776 | 0.0 | 0.09 Other | | 0.1372 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 257 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131949 -384.7357 -384.7357 -279.80675 54.669448 -27.042196 -867.04751 -384.7357 0 1132000 -384.73978 -384.73978 -47.001839 -43.727544 -31.319466 -65.958508 -384.73978 0 1132100 -384.73989 -384.73989 -0.05692126 -0.69334119 0.096501483 0.42607592 -384.73989 0 1132200 -384.73989 -384.73989 0.0052868842 0.17495121 -0.18570963 0.026619076 -384.73989 0 1132300 -384.73989 -384.73989 0.010447205 0.24008012 -0.22147753 0.012739025 -384.73989 0 1132400 -384.73989 -384.73989 -0.051050269 0.0007000052 -0.07619521 -0.077655603 -384.73989 0 1132454 -384.73989 -384.73989 0.010011921 0.005981528 0.011826038 0.012228197 -384.73989 0 Loop time of 0.67045 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 = -384.735698466 -384.73988808 -384.73988808 Force two-norm initial, final = 0.703016 1.53498e-05 Force max component initial, final = 0.669641 9.44567e-06 Final line search alpha, max atom move = 1 9.44567e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54346 | 0.54346 | 0.54346 | 0.0 | 81.06 Neigh | 0.046529 | 0.046529 | 0.046529 | 0.0 | 6.94 Comm | 0.020813 | 0.020813 | 0.020813 | 0.0 | 3.10 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.09 Other | | 0.05896 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132454 -384.80299 -384.80299 -291.8721 40.099189 -22.479171 -893.23632 -384.80299 0 1132500 -384.80745 -384.80745 -3.7313607 -136.56757 98.188485 27.185 -384.80745 0 1132600 -384.8076 -384.8076 2.1434462 2.5744367 3.3403388 0.51556301 -384.8076 0 1132700 -384.80761 -384.80761 -0.063781093 -0.05518618 -0.15264536 0.016488266 -384.80761 0 1132800 -384.80761 -384.80761 -0.0038705429 -0.0052866534 -0.018459661 0.012134686 -384.80761 0 1132900 -384.80761 -384.80761 0.00033275163 0.00046350264 0.00097577135 -0.00044101908 -384.80761 0 1133000 -384.80761 -384.80761 -0.00017085645 -0.00016563116 -0.00016982641 -0.00017711178 -384.80761 0 1133100 -384.80761 -384.80761 -2.5627666e-06 -9.6037201e-06 1.9844407e-06 -6.9020551e-08 -384.80761 0 1133200 -384.80761 -384.80761 7.7163742e-09 4.3960064e-08 -3.9522241e-08 1.8711299e-08 -384.80761 0 1133253 -384.80761 -384.80761 2.1273863e-11 -5.9661491e-10 -8.5214707e-10 1.5125836e-09 -384.80761 0 Loop time of 1.03038 on 1 procs for 799 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 = -384.802989795 -384.807606388 -384.807606388 Force two-norm initial, final = 0.725686 2.82104e-12 Force max component initial, final = 0.689624 1.16801e-12 Final line search alpha, max atom move = 1 1.16801e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86287 | 0.86287 | 0.86287 | 0.0 | 83.74 Neigh | 0.042303 | 0.042303 | 0.042303 | 0.0 | 4.11 Comm | 0.030416 | 0.030416 | 0.030416 | 0.0 | 2.95 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.09 Other | | 0.0937 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 76 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133253 -384.87372 -384.87372 -281.58146 29.315581 -1.0012987 -873.05866 -384.87372 0 1133300 -384.8783 -384.8783 -51.356538 -91.999143 -72.969173 10.898701 -384.8783 0 1133400 -384.87844 -384.87844 -0.95611195 -3.0277298 3.2506968 -3.0913029 -384.87844 0 1133500 -384.87844 -384.87844 0.14308715 0.75538186 0.21117954 -0.53729995 -384.87844 0 1133600 -384.87844 -384.87844 0.090084097 0.14452292 -0.053348362 0.17907774 -384.87844 0 1133700 -384.87844 -384.87844 0.25508086 0.48857389 0.10223227 0.17443641 -384.87844 0 1133800 -384.87844 -384.87844 0.13478064 0.034971723 0.27170659 0.097663603 -384.87844 0 1133854 -384.87844 -384.87844 0.031001864 0.039913498 0.023149483 0.029942612 -384.87844 0 Loop time of 0.790029 on 1 procs for 601 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 = -384.873724875 -384.878439744 -384.878439744 Force two-norm initial, final = 0.711267 6.89059e-05 Force max component initial, final = 0.673815 3.07884e-05 Final line search alpha, max atom move = 1 3.07884e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6552 | 0.6552 | 0.6552 | 0.0 | 82.93 Neigh | 0.039465 | 0.039465 | 0.039465 | 0.0 | 5.00 Comm | 0.023907 | 0.023907 | 0.023907 | 0.0 | 3.03 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.09 Other | | 0.07063 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133854 -384.9439 -384.9439 -259.29617 9.3602595 31.404263 -818.65304 -384.9439 0 1133900 -384.9481 -384.9481 -25.786838 -35.616022 -39.600167 -2.1443247 -384.9481 0 1134000 -384.94824 -384.94824 -6.7423537 -15.577403 -9.8925083 5.2428499 -384.94824 0 1134100 -384.94824 -384.94824 0.17180209 -0.19211157 0.40800556 0.29951227 -384.94824 0 1134200 -384.94825 -384.94825 -0.02226699 -0.018572895 -0.019090694 -0.029137381 -384.94825 0 1134300 -384.94825 -384.94825 0.033773344 0.035911031 0.058886657 0.006522345 -384.94825 0 1134323 -384.94825 -384.94825 0.032528611 0.038106865 0.033602746 0.025876221 -384.94825 0 Loop time of 0.663786 on 1 procs for 469 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 = -384.9439019 -384.948245179 -384.948245179 Force two-norm initial, final = 0.669319 4.42708e-05 Force max component initial, final = 0.631622 2.93869e-05 Final line search alpha, max atom move = 1 2.93869e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53885 | 0.53885 | 0.53885 | 0.0 | 81.18 Neigh | 0.044497 | 0.044497 | 0.044497 | 0.0 | 6.70 Comm | 0.02036 | 0.02036 | 0.02036 | 0.0 | 3.07 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.09 Other | | 0.05935 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134323 -385.00866 -385.00866 -225.32992 -23.82518 71.203938 -723.36852 -385.00866 0 1134400 -385.01223 -385.01223 -5.0347526 -3.2885015 15.926627 -27.742383 -385.01223 0 1134500 -385.01224 -385.01224 -0.27974246 -0.18837863 0.26250282 -0.91335156 -385.01224 0 1134600 -385.01224 -385.01224 0.2143178 2.3246845e-05 0.89529841 -0.25236826 -385.01224 0 1134700 -385.01224 -385.01224 0.018094904 0.010265463 0.053458605 -0.0094393553 -385.01224 0 1134800 -385.01224 -385.01224 0.0046701252 0.017071122 -0.00069256016 -0.0023681859 -385.01224 0 1134900 -385.01224 -385.01224 0.0004475648 0.001206375 0.00082701316 -0.00069069372 -385.01224 0 1135000 -385.01224 -385.01224 0.0036666894 0.0024821252 0.0041309967 0.0043869464 -385.01224 0 1135100 -385.01224 -385.01224 4.4583629e-07 1.520744e-06 8.1446099e-07 -9.9769608e-07 -385.01224 0 1135200 -385.01224 -385.01224 9.043057e-09 6.6183414e-09 1.1867229e-08 8.6436009e-09 -385.01224 0 1135201 -385.01224 -385.01224 -5.3984817e-09 1.333958e-08 -1.3572841e-08 -1.5962184e-08 -385.01224 0 Loop time of 1.13121 on 1 procs for 878 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 = -385.00866478 -385.012241663 -385.012241663 Force two-norm initial, final = 0.595573 2.19244e-11 Force max component initial, final = 0.557952 1.23151e-11 Final line search alpha, max atom move = 1 1.23151e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95799 | 0.95799 | 0.95799 | 0.0 | 84.69 Neigh | 0.034777 | 0.034777 | 0.034777 | 0.0 | 3.07 Comm | 0.033318 | 0.033318 | 0.033318 | 0.0 | 2.95 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0010684 | 0.0010684 | 0.0010684 | 0.0 | 0.09 Other | | 0.1039 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 Neighbor list builds = 61 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135201 -385.06313 -385.06313 -180.82453 -69.301037 113.40663 -586.57918 -385.06313 0 1135300 -385.06561 -385.06561 -0.65805159 -8.3741498 7.5183109 -1.1183159 -385.06561 0 1135400 -385.06561 -385.06561 -0.18627237 2.2598312 -2.7623416 -0.056306688 -385.06561 0 1135500 -385.06562 -385.06562 -0.060888098 0.086572047 -0.045614713 -0.22362163 -385.06562 0 1135600 -385.06562 -385.06562 0.018668937 -0.015040313 0.031037591 0.040009535 -385.06562 0 1135700 -385.06562 -385.06562 -0.008735811 -0.024018089 0.0066074208 -0.0087967649 -385.06562 0 1135800 -385.06562 -385.06562 0.0013950666 0.00017630729 0.0025028503 0.0015060422 -385.06562 0 1135900 -385.06562 -385.06562 -1.3260227e-06 6.1858602e-06 -1.0188305e-05 2.4377091e-08 -385.06562 0 1135992 -385.06562 -385.06562 2.2935638e-09 -1.9829385e-09 1.0054424e-08 -1.1907944e-09 -385.06562 0 Loop time of 1.02354 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 = -385.063133862 -385.065615172 -385.065615172 Force two-norm initial, final = 0.492879 1.05471e-11 Force max component initial, final = 0.452338 7.75078e-12 Final line search alpha, max atom move = 1 7.75078e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8601 | 0.8601 | 0.8601 | 0.0 | 84.03 Neigh | 0.039301 | 0.039301 | 0.039301 | 0.0 | 3.84 Comm | 0.029996 | 0.029996 | 0.029996 | 0.0 | 2.93 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.10 Other | | 0.09302 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 Neighbor list builds = 64 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 : 1135992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135992 -385.10312 -385.10312 -124.49901 -119.3652 157.60303 -411.73485 -385.10312 0 1136000 -385.10412 -385.10412 -86.880625 -35.50571 46.862017 -271.99818 -385.10412 0 1136100 -385.10442 -385.10442 -5.8162667 -1.2688839 -5.5258484 -10.654068 -385.10442 0 1136200 -385.10442 -385.10442 -0.1810234 0.12339657 1.0772734 -1.7437401 -385.10442 0 1136300 -385.10442 -385.10442 2.199633 -0.066529078 2.6308366 4.0345915 -385.10442 0 1136400 -385.10442 -385.10442 -0.022639307 -0.055799913 -0.054145214 0.042027207 -385.10442 0 1136500 -385.10442 -385.10442 -2.2430937e-05 8.872724e-05 9.1612193e-05 -0.00024763224 -385.10442 0 1136600 -385.10442 -385.10442 -4.0757081e-05 -5.2246736e-05 -6.9255137e-05 -7.6936995e-07 -385.10442 0 1136700 -385.10442 -385.10442 -1.8510755e-08 -6.7388759e-08 1.5826738e-07 -1.4641089e-07 -385.10442 0 1136780 -385.10442 -385.10442 -1.0743671e-08 -4.5808031e-08 7.936596e-08 -6.5788943e-08 -385.10442 0 Loop time of 1.0065 on 1 procs for 788 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 = -385.103117941 -385.104423074 -385.104423074 Force two-norm initial, final = 0.372534 8.76675e-11 Force max component initial, final = 0.317448 6.11707e-11 Final line search alpha, max atom move = 1 6.11707e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85516 | 0.85516 | 0.85516 | 0.0 | 84.96 Neigh | 0.029191 | 0.029191 | 0.029191 | 0.0 | 2.90 Comm | 0.029188 | 0.029188 | 0.029188 | 0.0 | 2.90 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.10 Other | | 0.09181 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 Neighbor list builds = 44 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 : 1136780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136780 -385.12606 -385.12606 -64.512134 -169.23875 194.8542 -219.15185 -385.12606 0 1136800 -385.12646 -385.12646 -66.015358 -88.54786 -45.167242 -64.330971 -385.12646 0 1136900 -385.12649 -385.12649 0.72081821 3.885476 -2.3092238 0.58620247 -385.12649 0 1137000 -385.12649 -385.12649 1.1281507 0.79444143 1.6904941 0.89951668 -385.12649 0 1137100 -385.12649 -385.12649 -0.13061567 -0.25367603 -0.10207827 -0.036092723 -385.12649 0 1137200 -385.12649 -385.12649 0.30592208 0.34072841 0.27854377 0.29849404 -385.12649 0 1137300 -385.12649 -385.12649 -0.010005631 -0.038454197 0.0086188344 -0.000181531 -385.12649 0 1137400 -385.12649 -385.12649 -0.0018530445 -0.0052532948 0.0024890284 -0.0027948671 -385.12649 0 1137500 -385.12649 -385.12649 -0.0010869343 -0.0019506797 0.00075517795 -0.002065301 -385.12649 0 1137600 -385.12649 -385.12649 3.3639108e-06 3.6763299e-05 2.7913962e-05 -5.4585528e-05 -385.12649 0 1137700 -385.12649 -385.12649 2.214041e-08 1.1202423e-07 1.0312869e-07 -1.4873169e-07 -385.12649 0 1137786 -385.12649 -385.12649 2.0609512e-10 -1.4396365e-10 1.2533815e-09 -4.9113247e-10 -385.12649 0 Loop time of 1.27822 on 1 procs for 1006 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 = -385.126056711 -385.126487669 -385.126487669 Force two-norm initial, final = 0.27019 1.91159e-12 Force max component initial, final = 0.168946 9.65932e-13 Final line search alpha, max atom move = 1 9.65932e-13 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.106 | 1.106 | 1.106 | 0.0 | 86.52 Neigh | 0.014932 | 0.014932 | 0.014932 | 0.0 | 1.17 Comm | 0.036351 | 0.036351 | 0.036351 | 0.0 | 2.84 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.001152 | 0.001152 | 0.001152 | 0.0 | 0.09 Other | | 0.1196 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 1137786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137786 -385.13201 -385.13201 -6.2580078 -209.90293 222.02647 -30.897559 -385.13201 0 1137800 -385.13208 -385.13208 9.3406788 12.823342 5.2628955 9.9357994 -385.13208 0 1137900 -385.13209 -385.13209 -0.76513182 -0.37437511 -0.63810957 -1.2829108 -385.13209 0 1138000 -385.13209 -385.13209 0.081815908 -0.18193137 0.30354805 0.12383104 -385.13209 0 1138100 -385.13209 -385.13209 0.1154968 -0.02867888 0.2629402 0.11222908 -385.13209 0 1138200 -385.13209 -385.13209 0.0078144189 -0.0021523127 0.0083819969 0.017213572 -385.13209 0 1138300 -385.13209 -385.13209 -6.6867249e-05 -0.0003344889 0.0003550204 -0.00022113324 -385.13209 0 1138400 -385.13209 -385.13209 -8.7800482e-05 -9.2523174e-05 -4.837183e-05 -0.00012250644 -385.13209 0 1138500 -385.13209 -385.13209 -2.0915167e-08 9.499759e-08 -3.0272171e-07 1.4497862e-07 -385.13209 0 1138550 -385.13209 -385.13209 7.2763663e-08 1.0489158e-07 3.6906451e-08 7.6492963e-08 -385.13209 0 Loop time of 0.939358 on 1 procs for 764 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 = -385.132010679 -385.132086116 -385.132086116 Force two-norm initial, final = 0.237569 1.19391e-10 Force max component initial, final = 0.171151 8.08775e-11 Final line search alpha, max atom move = 1 8.08775e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81945 | 0.81945 | 0.81945 | 0.0 | 87.23 Neigh | 0.0041897 | 0.0041897 | 0.0041897 | 0.0 | 0.45 Comm | 0.026563 | 0.026563 | 0.026563 | 0.0 | 2.83 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.10 Other | | 0.08801 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 1138550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138550 -385.12351 -385.12351 35.717531 -241.60309 233.10892 115.64676 -385.12351 0 1138600 -385.12366 -385.12366 0.26681673 -0.11465868 0.95586246 -0.040753581 -385.12366 0 1138700 -385.12366 -385.12366 -0.23960857 -0.64529459 -0.71968863 0.64615752 -385.12366 0 1138800 -385.12366 -385.12366 -0.15522912 -0.055935121 -0.27849481 -0.13125743 -385.12366 0 1138900 -385.12366 -385.12366 -0.13183644 -0.15537183 -0.070730988 -0.1694065 -385.12366 0 1139000 -385.12366 -385.12366 0.019400181 -0.011008739 0.03640593 0.032803352 -385.12366 0 1139100 -385.12366 -385.12366 0.0010380408 0.0017781998 -0.00021304708 0.0015489696 -385.12366 0 1139200 -385.12366 -385.12366 0.00028988503 0.0013703939 -0.00068820197 0.00018746317 -385.12366 0 1139300 -385.12366 -385.12366 3.4397366e-07 2.3424293e-07 2.1447328e-07 5.8320477e-07 -385.12366 0 1139398 -385.12366 -385.12366 3.6609146e-09 1.456684e-09 4.1183173e-09 5.4077425e-09 -385.12366 0 Loop time of 1.05325 on 1 procs for 848 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 = -385.123511443 -385.12365991 -385.12365991 Force two-norm initial, final = 0.275533 8.70421e-12 Force max component initial, final = 0.18624 4.16843e-12 Final line search alpha, max atom move = 1 4.16843e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91447 | 0.91447 | 0.91447 | 0.0 | 86.82 Neigh | 0.0093095 | 0.0093095 | 0.0093095 | 0.0 | 0.88 Comm | 0.029612 | 0.029612 | 0.029612 | 0.0 | 2.81 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.10 Other | | 0.09868 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22482 ave 22482 max 22482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22482 Ave neighs/atom = 193.81 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139398 -385.10453 -385.10453 59.486936 -259.58708 229.92718 208.12071 -385.10453 0 1139400 -385.10461 -385.10461 16.370692 46.591836 31.311423 -28.791183 -385.10461 0 1139500 -385.1049 -385.1049 -0.51607537 -1.2300917 -0.28023688 -0.037897506 -385.1049 0 1139600 -385.1049 -385.1049 0.37010247 0.42868141 0.46232235 0.21930365 -385.1049 0 1139700 -385.1049 -385.1049 0.36057249 0.74430071 0.35434286 -0.016926095 -385.1049 0 1139800 -385.1049 -385.1049 0.00079152334 -0.0076560464 -0.035081149 0.045111765 -385.1049 0 1139900 -385.1049 -385.1049 0.000438794 0.0017177172 0.0013193942 -0.0017207294 -385.1049 0 1140000 -385.1049 -385.1049 -7.6598426e-05 -6.4108082e-05 1.9645195e-06 -0.00016765172 -385.1049 0 1140100 -385.1049 -385.1049 6.6107867e-06 8.181896e-06 -8.9165522e-07 1.2542119e-05 -385.1049 0 1140200 -385.1049 -385.1049 -2.6582313e-09 -1.7113633e-09 -1.9485256e-09 -4.3148049e-09 -385.1049 0 1140221 -385.1049 -385.1049 1.0992992e-08 9.7796615e-09 8.0799299e-09 1.5119384e-08 -385.1049 0 Loop time of 1.05287 on 1 procs for 823 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.104529525 -385.104896461 -385.104896461 Force two-norm initial, final = 0.317875 1.751e-11 Force max component initial, final = 0.200112 1.16545e-11 Final line search alpha, max atom move = 1 1.16545e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90728 | 0.90728 | 0.90728 | 0.0 | 86.17 Neigh | 0.016162 | 0.016162 | 0.016162 | 0.0 | 1.54 Comm | 0.030114 | 0.030114 | 0.030114 | 0.0 | 2.86 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.10 Other | | 0.09809 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22482 ave 22482 max 22482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22482 Ave neighs/atom = 193.81 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 : 1140221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140221 -385.07921 -385.07921 73.652371 -249.43835 215.48214 254.91333 -385.07921 0 1140300 -385.07974 -385.07974 0.070378066 -2.6158343 3.3832161 -0.55624764 -385.07974 0 1140400 -385.07975 -385.07975 0.35476299 1.0367596 -0.12982967 0.15735907 -385.07975 0 1140500 -385.07975 -385.07975 0.26494836 0.24287795 0.34531066 0.20665648 -385.07975 0 1140600 -385.07975 -385.07975 0.0041631658 -0.010074002 0.055251839 -0.03268834 -385.07975 0 1140700 -385.07975 -385.07975 0.00030378092 0.00043220391 0.00082165844 -0.00034251958 -385.07975 0 1140800 -385.07975 -385.07975 -1.8688614e-06 -1.6662183e-05 -2.1123077e-05 3.2178676e-05 -385.07975 0 1140900 -385.07975 -385.07975 -2.270952e-07 -3.7695618e-07 -3.9000169e-07 8.567226e-08 -385.07975 0 1140964 -385.07975 -385.07975 5.8006424e-09 3.2883086e-09 7.0660804e-09 7.0475382e-09 -385.07975 0 Loop time of 0.962914 on 1 procs for 743 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 = -385.079207948 -385.079746013 -385.079746013 Force two-norm initial, final = 0.330982 1.18272e-11 Force max component initial, final = 0.196522 5.44667e-12 Final line search alpha, max atom move = 1 5.44667e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82772 | 0.82772 | 0.82772 | 0.0 | 85.96 Neigh | 0.016482 | 0.016482 | 0.016482 | 0.0 | 1.71 Comm | 0.027563 | 0.027563 | 0.027563 | 0.0 | 2.86 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.10 Other | | 0.09003 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22490 ave 22490 max 22490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22490 Ave neighs/atom = 193.879 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 : 1140964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140964 -385.05118 -385.05118 90.681404 -197.31941 192.11105 277.25257 -385.05118 0 1141000 -385.05176 -385.05176 10.130641 -1.8200012 13.66557 18.546354 -385.05176 0 1141100 -385.05179 -385.05179 -1.6597919 0.554348 -3.3876261 -2.1460976 -385.05179 0 1141200 -385.05179 -385.05179 0.4832591 2.2160151 0.78613613 -1.5523739 -385.05179 0 1141300 -385.05179 -385.05179 0.23138102 0.49072629 0.35722809 -0.15381131 -385.05179 0 1141400 -385.05179 -385.05179 -0.082500695 0.019846071 -0.1556847 -0.11166346 -385.05179 0 1141500 -385.05179 -385.05179 0.00044140208 0.0082541481 0.011241514 -0.018171456 -385.05179 0 1141600 -385.05179 -385.05179 -0.00017645432 -0.0024287677 0.0029863249 -0.0010869202 -385.05179 0 1141665 -385.05179 -385.05179 0.00057345981 0.0049869593 0.00060686632 -0.0038734462 -385.05179 0 Loop time of 0.874878 on 1 procs for 701 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 = -385.051179999 -385.051790368 -385.051790368 Force two-norm initial, final = 0.313573 5.24248e-06 Force max component initial, final = 0.213759 3.84621e-06 Final line search alpha, max atom move = 1 3.84621e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75744 | 0.75744 | 0.75744 | 0.0 | 86.58 Neigh | 0.010798 | 0.010798 | 0.010798 | 0.0 | 1.23 Comm | 0.024636 | 0.024636 | 0.024636 | 0.0 | 2.82 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.09 Other | | 0.08101 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 1141665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141665 -385.02345 -385.02345 113.92077 -107.63604 163.20728 286.19107 -385.02345 0 1141700 -385.024 -385.024 1.9999596 7.3747414 21.62626 -23.001122 -385.024 0 1141800 -385.02403 -385.02403 0.859468 0.726491 0.79435985 1.0575531 -385.02403 0 1141900 -385.02403 -385.02403 -0.205107 0.12066723 -0.29181525 -0.44417299 -385.02403 0 1142000 -385.02403 -385.02403 -0.211979 -0.27723119 -0.18772488 -0.17098094 -385.02403 0 1142100 -385.02403 -385.02403 0.00066434112 0.00016600082 0.0011824261 0.00064459642 -385.02403 0 1142200 -385.02403 -385.02403 0.00046919211 0.00059994244 0.00037533103 0.00043230284 -385.02403 0 1142300 -385.02403 -385.02403 2.3221663e-06 2.6019167e-06 1.7466895e-06 2.6178928e-06 -385.02403 0 1142360 -385.02403 -385.02403 -1.2810728e-07 -1.2154929e-07 -8.0180681e-08 -1.8259188e-07 -385.02403 0 Loop time of 0.894349 on 1 procs for 695 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 = -385.023445774 -385.024025823 -385.024025823 Force two-norm initial, final = 0.28047 1.86751e-10 Force max component initial, final = 0.220671 1.40782e-10 Final line search alpha, max atom move = 1 1.40782e-10 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76089 | 0.76089 | 0.76089 | 0.0 | 85.08 Neigh | 0.024575 | 0.024575 | 0.024575 | 0.0 | 2.75 Comm | 0.025926 | 0.025926 | 0.025926 | 0.0 | 2.90 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.10 Other | | 0.08193 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 1142360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142360 -384.99851 -384.99851 130.10186 -16.884576 129.79353 277.39663 -384.99851 0 1142400 -384.99897 -384.99897 -3.5895264 -5.0252996 -5.4013558 -0.3419238 -384.99897 0 1142500 -384.99898 -384.99898 0.59715499 0.97743269 -2.4981119 3.3121442 -384.99898 0 1142600 -384.99898 -384.99898 -0.055539651 0.34035907 0.032298203 -0.53927623 -384.99898 0 1142700 -384.99898 -384.99898 0.46943795 0.57043612 0.4199741 0.41790363 -384.99898 0 1142800 -384.99898 -384.99898 0.059125683 0.071517621 0.061920268 0.043939161 -384.99898 0 1142878 -384.99898 -384.99898 0.00069948266 0.00088654594 -0.0040232083 0.0052351104 -384.99898 0 Loop time of 0.671899 on 1 procs for 518 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 = -384.99851145 -384.998977808 -384.998977808 Force two-norm initial, final = 0.248091 5.83277e-06 Force max component initial, final = 0.213915 4.03695e-06 Final line search alpha, max atom move = 1 4.03695e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57278 | 0.57278 | 0.57278 | 0.0 | 85.25 Neigh | 0.016235 | 0.016235 | 0.016235 | 0.0 | 2.42 Comm | 0.019535 | 0.019535 | 0.019535 | 0.0 | 2.91 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.10 Other | | 0.06256 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 1142878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142878 -384.97867 -384.97867 125.52866 37.974081 92.991241 245.62067 -384.97867 0 1142900 -384.97894 -384.97894 -28.141244 -8.4606618 -4.8421175 -71.120953 -384.97894 0 1143000 -384.97897 -384.97897 -0.54753729 -0.13406309 -2.5941053 1.0855565 -384.97897 0 1143100 -384.97897 -384.97897 0.016152369 -0.008822845 0.26763083 -0.21035088 -384.97897 0 1143200 -384.97897 -384.97897 -0.021128654 -0.011763366 -0.024010587 -0.02761201 -384.97897 0 1143300 -384.97897 -384.97897 0.00039153253 -1.1784858e-05 -2.242076e-05 0.0012088032 -384.97897 0 1143400 -384.97897 -384.97897 -6.824438e-05 -3.0372681e-05 -2.2506364e-05 -0.0001518541 -384.97897 0 1143500 -384.97897 -384.97897 1.3218489e-06 -6.6257129e-06 -3.2437029e-06 1.3834963e-05 -384.97897 0 1143600 -384.97897 -384.97897 -2.0475878e-09 2.0085324e-08 -1.595647e-07 1.3333662e-07 -384.97897 0 1143644 -384.97897 -384.97897 1.8372906e-08 1.1855484e-08 2.5351431e-08 1.7911803e-08 -384.97897 0 Loop time of 0.935593 on 1 procs for 766 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 = -384.978671135 -384.978970948 -384.978970948 Force two-norm initial, final = 0.212773 2.84458e-11 Force max component initial, final = 0.189434 1.95548e-11 Final line search alpha, max atom move = 1 1.95548e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79735 | 0.79735 | 0.79735 | 0.0 | 85.22 Neigh | 0.024958 | 0.024958 | 0.024958 | 0.0 | 2.67 Comm | 0.027128 | 0.027128 | 0.027128 | 0.0 | 2.90 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.10 Other | | 0.08508 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 1143644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143644 -384.96599 -384.96599 88.728891 47.91743 47.435014 170.83423 -384.96599 0 1143700 -384.9661 -384.9661 -15.116157 -17.404335 -11.738569 -16.205565 -384.9661 0 1143800 -384.96611 -384.96611 0.76796002 2.9886463 -1.7584516 1.0736854 -384.96611 0 1143900 -384.96611 -384.96611 0.80141026 0.56406009 1.1739377 0.66623299 -384.96611 0 1144000 -384.96611 -384.96611 -0.056843951 0.094751034 0.096041482 -0.36132437 -384.96611 0 1144100 -384.96611 -384.96611 0.0034932033 0.0027049741 0.0039052006 0.0038694352 -384.96611 0 1144200 -384.96611 -384.96611 7.9049946e-07 -0.00011407854 6.1097971e-05 5.5352065e-05 -384.96611 0 1144300 -384.96611 -384.96611 2.0558435e-07 2.5580727e-07 1.9231404e-07 1.6863175e-07 -384.96611 0 1144370 -384.96611 -384.96611 -6.4302518e-10 1.3914247e-09 -4.5535742e-09 1.233074e-09 -384.96611 0 Loop time of 0.873267 on 1 procs for 726 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 = -384.965985705 -384.966107448 -384.966107448 Force two-norm initial, final = 0.145578 1.01162e-11 Force max component initial, final = 0.131771 3.51277e-12 Final line search alpha, max atom move = 1 3.51277e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75363 | 0.75363 | 0.75363 | 0.0 | 86.30 Neigh | 0.012504 | 0.012504 | 0.012504 | 0.0 | 1.43 Comm | 0.025065 | 0.025065 | 0.025065 | 0.0 | 2.87 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.10 Other | | 0.08106 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144370 -384.96166 -384.96166 33.589539 28.710107 -0.56379502 72.622307 -384.96166 0 1144400 -384.96168 -384.96168 -0.87518721 -8.7490189 5.1879651 0.93549209 -384.96168 0 1144500 -384.96168 -384.96168 -0.39670947 -0.69691234 -0.20398397 -0.2892321 -384.96168 0 1144600 -384.96168 -384.96168 -0.41172177 -0.07176042 -0.86037918 -0.3030257 -384.96168 0 1144700 -384.96168 -384.96168 -0.14232551 -0.41871324 -0.014726535 0.0064632631 -384.96168 0 1144800 -384.96168 -384.96168 0.094563974 0.065511476 0.098291087 0.11988936 -384.96168 0 1144900 -384.96168 -384.96168 -0.0090385759 -0.035191255 -0.006246781 0.014322309 -384.96168 0 1145000 -384.96168 -384.96168 -0.03973161 -0.07143615 -0.071572913 0.023814232 -384.96168 0 1145100 -384.96168 -384.96168 -0.031150432 -0.040409569 -0.024488924 -0.028552803 -384.96168 0 1145200 -384.96168 -384.96168 3.2270942e-07 8.8899342e-05 -0.00011552821 2.7597001e-05 -384.96168 0 1145300 -384.96168 -384.96168 -1.9653702e-07 -1.9500225e-07 1.3831674e-07 -5.3292555e-07 -384.96168 0 1145400 -384.96168 -384.96168 4.1993982e-09 -2.3312519e-08 3.808799e-08 -2.1772763e-09 -384.96168 0 1145429 -384.96168 -384.96168 -4.1071845e-09 -5.0986278e-10 -2.0564257e-08 8.7525659e-09 -384.96168 0 Loop time of 1.30625 on 1 procs for 1059 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 = -384.961662912 -384.961681055 -384.961681055 Force two-norm initial, final = 0.0610944 1.77827e-11 Force max component initial, final = 0.0560213 1.58645e-11 Final line search alpha, max atom move = 1 1.58645e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1388 | 1.1388 | 1.1388 | 0.0 | 87.18 Neigh | 0.0047128 | 0.0047128 | 0.0047128 | 0.0 | 0.36 Comm | 0.037062 | 0.037062 | 0.037062 | 0.0 | 2.84 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.02 Modify | 0.0012922 | 0.0012922 | 0.0012922 | 0.0 | 0.10 Other | | 0.1241 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145429 -384.96557 -384.96557 -31.933342 -3.7330461 -48.423823 -43.643158 -384.96557 0 1145500 -384.96562 -384.96562 -1.0982982 1.3696719 0.41986895 -5.0844354 -384.96562 0 1145600 -384.96562 -384.96562 -0.0010605979 0.062525852 0.20703475 -0.27274239 -384.96562 0 1145700 -384.96562 -384.96562 0.12887877 -0.36757896 0.24454124 0.50967404 -384.96562 0 1145800 -384.96562 -384.96562 0.0035170639 0.0070929245 0.0067710594 -0.0033127923 -384.96562 0 1145900 -384.96562 -384.96562 -4.3311273e-06 1.0787464e-06 1.3809389e-05 -2.7881517e-05 -384.96562 0 1146000 -384.96562 -384.96562 -1.542079e-09 -6.179063e-07 -1.4511066e-07 7.5839072e-07 -384.96562 0 1146037 -384.96562 -384.96562 6.2506841e-09 5.9885839e-09 6.1534117e-09 6.6100568e-09 -384.96562 0 Loop time of 0.688148 on 1 procs for 608 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 = -384.965570995 -384.96562113 -384.96562113 Force two-norm initial, final = 0.0572512 1.14198e-11 Force max component initial, final = 0.0373557 5.09912e-12 Final line search alpha, max atom move = 1 5.09912e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5981 | 0.5981 | 0.5981 | 0.0 | 86.91 Neigh | 0.0043828 | 0.0043828 | 0.0043828 | 0.0 | 0.64 Comm | 0.019829 | 0.019829 | 0.019829 | 0.0 | 2.88 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.10 Other | | 0.06501 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146037 -384.9765 -384.9765 -94.812796 -23.129932 -94.041307 -167.26715 -384.9765 0 1146100 -384.97673 -384.97673 6.9642808 8.5886234 2.2874045 10.016815 -384.97673 0 1146200 -384.97674 -384.97674 -0.21124442 -0.342106 -0.29163896 1.1703459e-05 -384.97674 0 1146300 -384.97674 -384.97674 0.86238832 1.5403238 0.58535395 0.46148724 -384.97674 0 1146400 -384.97674 -384.97674 -0.039966028 -0.046795198 -0.044056384 -0.029046503 -384.97674 0 1146500 -384.97674 -384.97674 -0.00645473 -0.015622603 -0.011026109 0.0072845224 -384.97674 0 1146585 -384.97674 -384.97674 -0.0010936026 -0.006212778 0.007762128 -0.0048301579 -384.97674 0 Loop time of 0.644431 on 1 procs for 548 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 = -384.976497253 -384.976735532 -384.976735532 Force two-norm initial, final = 0.15822 8.9132e-06 Force max component initial, final = 0.129031 5.98725e-06 Final line search alpha, max atom move = 1 5.98725e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5546 | 0.5546 | 0.5546 | 0.0 | 86.06 Neigh | 0.012141 | 0.012141 | 0.012141 | 0.0 | 1.88 Comm | 0.018599 | 0.018599 | 0.018599 | 0.0 | 2.89 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.10 Other | | 0.05836 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 1146585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146585 -384.993 -384.993 -137.98386 -4.8033372 -133.89707 -275.25119 -384.993 0 1146600 -384.99344 -384.99344 -13.124078 1.8227472 -16.959795 -24.235186 -384.99344 0 1146700 -384.99352 -384.99352 0.30752035 4.2258972 -2.1626472 -1.1406889 -384.99352 0 1146800 -384.99352 -384.99352 1.21295 3.3296746 0.42157553 -0.11240018 -384.99352 0 1146900 -384.99352 -384.99352 0.53399069 -0.093528653 0.50483512 1.1906656 -384.99352 0 1147000 -384.99352 -384.99352 -0.038345156 -0.062755716 -0.048512751 -0.0037670005 -384.99352 0 1147100 -384.99352 -384.99352 0.011216255 -0.0033166001 0.052760715 -0.015795349 -384.99352 0 1147200 -384.99352 -384.99352 0.021297826 0.016269624 0.042597553 0.0050263001 -384.99352 0 1147300 -384.99352 -384.99352 -4.67779e-05 0.00020619993 -0.00035984839 1.3314758e-05 -384.99352 0 1147362 -384.99352 -384.99352 -7.3543988e-05 -0.00010353471 -3.8203356e-05 -7.8893895e-05 -384.99352 0 Loop time of 0.909752 on 1 procs for 777 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 = -384.993004922 -384.993518377 -384.993518377 Force two-norm initial, final = 0.247196 1.06982e-07 Force max component initial, final = 0.212309 7.9844e-08 Final line search alpha, max atom move = 1 7.9844e-08 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76518 | 0.76518 | 0.76518 | 0.0 | 84.11 Neigh | 0.035325 | 0.035325 | 0.035325 | 0.0 | 3.88 Comm | 0.026972 | 0.026972 | 0.026972 | 0.0 | 2.96 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.09 Other | | 0.08126 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 1147362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147362 -385.01376 -385.01376 -156.67415 55.672711 -170.07651 -355.61863 -385.01376 0 1147400 -385.01448 -385.01448 41.332697 63.769783 3.1694851 57.058823 -385.01448 0 1147500 -385.01453 -385.01453 -0.91991205 3.4308931 0.47729409 -6.6679233 -385.01453 0 1147600 -385.01453 -385.01453 -0.27667135 0.37628182 -0.31288759 -0.89340827 -385.01453 0 1147700 -385.01453 -385.01453 -0.073815388 -0.23244072 0.25058498 -0.23959042 -385.01453 0 1147800 -385.01453 -385.01453 0.071567593 0.074773182 0.12771929 0.012210309 -385.01453 0 1147900 -385.01453 -385.01453 -0.063881893 -0.062607463 -0.0036698569 -0.12536836 -385.01453 0 1148000 -385.01453 -385.01453 0.008857752 0.028008561 0.0052098415 -0.0066451462 -385.01453 0 1148100 -385.01453 -385.01453 -0.0023555056 -0.0032402121 -0.0031188921 -0.00070741277 -385.01453 0 1148142 -385.01453 -385.01453 0.0029192705 0.00061610019 0.0042233579 0.0039183534 -385.01453 0 Loop time of 0.905348 on 1 procs for 780 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 = -385.013756999 -385.014530293 -385.014530293 Force two-norm initial, final = 0.319061 4.53429e-06 Force max component initial, final = 0.27426 3.25672e-06 Final line search alpha, max atom move = 1 3.25672e-06 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76989 | 0.76989 | 0.76989 | 0.0 | 85.04 Neigh | 0.02649 | 0.02649 | 0.02649 | 0.0 | 2.93 Comm | 0.026466 | 0.026466 | 0.026466 | 0.0 | 2.92 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.09 Other | | 0.08149 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 1148142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148142 -385.03706 -385.03706 -147.29813 134.48359 -198.67889 -377.69908 -385.03706 0 1148200 -385.03791 -385.03791 0.45518778 -1.2832662 -3.3910448 6.0398743 -385.03791 0 1148300 -385.03794 -385.03794 -0.67477058 -1.3399509 -0.39122177 -0.2931391 -385.03794 0 1148400 -385.03794 -385.03794 -0.031179986 -0.33532559 0.62550224 -0.38371661 -385.03794 0 1148500 -385.03794 -385.03794 -0.062586219 -0.077708667 0.021362344 -0.13141234 -385.03794 0 1148600 -385.03794 -385.03794 0.00039524468 0.00076236408 0.00066018604 -0.00023681608 -385.03794 0 1148700 -385.03794 -385.03794 3.6674667e-05 -0.00012658626 0.00032377073 -8.7160476e-05 -385.03794 0 1148800 -385.03794 -385.03794 1.4074143e-05 6.2995702e-05 -2.5967967e-05 5.194693e-06 -385.03794 0 1148900 -385.03794 -385.03794 -2.147766e-08 1.9259821e-07 -2.0145286e-08 -2.3688591e-07 -385.03794 0 1148997 -385.03794 -385.03794 -2.041377e-09 -5.4193742e-09 -1.6548931e-09 9.5013628e-10 -385.03794 0 Loop time of 1.01753 on 1 procs for 855 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 = -385.037059234 -385.037935726 -385.037935726 Force two-norm initial, final = 0.35633 5.78933e-12 Force max component initial, final = 0.291235 4.1771e-12 Final line search alpha, max atom move = 1 4.1771e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86758 | 0.86758 | 0.86758 | 0.0 | 85.26 Neigh | 0.027026 | 0.027026 | 0.027026 | 0.0 | 2.66 Comm | 0.029547 | 0.029547 | 0.029547 | 0.0 | 2.90 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.09 Other | | 0.09224 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148997 -385.05994 -385.05994 -127.4891 197.67384 -225.74743 -354.39371 -385.05994 0 1149000 -385.06004 -385.06004 33.722628 -110.53933 125.0587 86.64852 -385.06004 0 1149100 -385.06071 -385.06071 17.953974 19.920597 15.562943 18.378382 -385.06071 0 1149200 -385.06071 -385.06071 0.44163807 -0.4743709 0.69919116 1.1000939 -385.06071 0 1149300 -385.06071 -385.06071 0.78682559 0.84032471 1.4389771 0.081174958 -385.06071 0 1149400 -385.06071 -385.06071 -0.079381499 -0.84089061 0.050279426 0.55246669 -385.06071 0 1149500 -385.06071 -385.06071 -0.014406838 0.0035378206 -0.049166108 0.0024077744 -385.06071 0 1149600 -385.06071 -385.06071 -0.0063541962 -0.0097277541 -0.0029951541 -0.0063396805 -385.06071 0 1149700 -385.06071 -385.06071 -0.0001996892 0.00046998251 -0.0007688158 -0.00030023432 -385.06071 0 1149800 -385.06071 -385.06071 1.3171811e-06 -6.0936009e-07 -7.4440144e-06 1.2004918e-05 -385.06071 0 1149900 -385.06071 -385.06071 -1.5722604e-09 -3.9401042e-08 8.713617e-08 -5.245191e-08 -385.06071 0 1149921 -385.06071 -385.06071 -6.0135199e-09 -5.7201378e-09 -5.5118256e-09 -6.8085963e-09 -385.06071 0 Loop time of 1.12357 on 1 procs for 924 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 = -385.059935106 -385.060714969 -385.060714969 Force two-norm initial, final = 0.36764 9.7926e-12 Force max component initial, final = 0.273217 5.24967e-12 Final line search alpha, max atom move = 1 5.24967e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94467 | 0.94467 | 0.94467 | 0.0 | 84.08 Neigh | 0.043395 | 0.043395 | 0.043395 | 0.0 | 3.86 Comm | 0.033425 | 0.033425 | 0.033425 | 0.0 | 2.97 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.02 Modify | 0.0010598 | 0.0010598 | 0.0010598 | 0.0 | 0.09 Other | | 0.1008 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149921 -385.07812 -385.07812 -87.001334 238.68476 -240.73895 -258.94981 -385.07812 0 1150000 -385.07859 -385.07859 5.2259046 3.6812623 6.5490992 5.4473523 -385.07859 0 1150100 -385.0786 -385.0786 0.34723927 -0.35814406 -0.46976008 1.8696219 -385.0786 0 1150200 -385.0786 -385.0786 -0.37732012 0.26723008 -0.52653881 -0.87265162 -385.0786 0 1150300 -385.0786 -385.0786 0.15544223 0.26788131 0.29010511 -0.091659718 -385.0786 0 1150400 -385.0786 -385.0786 -0.0069965327 0.00017111816 -0.0069637958 -0.01419692 -385.0786 0 1150500 -385.0786 -385.0786 0.0007973146 0.0009786765 0.001992903 -0.00057963573 -385.0786 0 1150600 -385.0786 -385.0786 -0.0035891986 -0.0035658665 -0.0036738854 -0.0035278439 -385.0786 0 1150700 -385.0786 -385.0786 -7.6323425e-05 -6.7908917e-05 -7.5993941e-05 -8.5067416e-05 -385.0786 0 1150800 -385.0786 -385.0786 -6.3832033e-09 -1.7501589e-07 8.7457258e-08 6.8409022e-08 -385.0786 0 1150816 -385.0786 -385.0786 -2.1974128e-06 -5.20784e-07 -1.2127227e-06 -4.8587317e-06 -385.0786 0 Loop time of 1.03605 on 1 procs for 895 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 = -385.078124598 -385.078602311 -385.078602311 Force two-norm initial, final = 0.334842 3.88743e-09 Force max component initial, final = 0.199606 3.74556e-09 Final line search alpha, max atom move = 1 3.74556e-09 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88647 | 0.88647 | 0.88647 | 0.0 | 85.56 Neigh | 0.023829 | 0.023829 | 0.023829 | 0.0 | 2.30 Comm | 0.030145 | 0.030145 | 0.030145 | 0.0 | 2.91 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.10 Other | | 0.09438 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 Neighbor list builds = 52 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 : 1150816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150816 -385.0866 -385.0866 -30.645684 255.44949 -243.73358 -103.65296 -385.0866 0 1150900 -385.08675 -385.08675 1.8429908 -1.1398846 4.730927 1.9379301 -385.08675 0 1151000 -385.08675 -385.08675 -0.43066851 -0.21294696 -1.3220986 0.24304006 -385.08675 0 1151100 -385.08675 -385.08675 0.15829528 0.03569218 0.012484737 0.42670891 -385.08675 0 1151200 -385.08675 -385.08675 0.34781252 0.38583165 0.47919341 0.17841251 -385.08675 0 1151300 -385.08675 -385.08675 -0.018318726 0.0071763467 -0.070598202 0.0084656781 -385.08675 0 1151400 -385.08675 -385.08675 -0.00089468362 0.0013238247 -0.0051603852 0.0011525097 -385.08675 0 1151500 -385.08675 -385.08675 0.0013397499 0.00049224771 0.0021315139 0.0013954881 -385.08675 0 1151600 -385.08675 -385.08675 6.0182205e-07 6.3058277e-07 5.9148484e-07 5.8339853e-07 -385.08675 0 1151700 -385.08675 -385.08675 -1.4792893e-08 -5.6480545e-08 3.0894389e-08 -1.8792522e-08 -385.08675 0 1151740 -385.08675 -385.08675 -4.7995936e-09 -6.6200153e-09 -4.6516059e-09 -3.1271596e-09 -385.08675 0 Loop time of 1.07236 on 1 procs for 924 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 = -385.086597493 -385.086750473 -385.086750473 Force two-norm initial, final = 0.285199 8.10547e-12 Force max component initial, final = 0.196884 5.10028e-12 Final line search alpha, max atom move = 1 5.10028e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93005 | 0.93005 | 0.93005 | 0.0 | 86.73 Neigh | 0.011344 | 0.011344 | 0.011344 | 0.0 | 1.06 Comm | 0.030418 | 0.030418 | 0.030418 | 0.0 | 2.84 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0010965 | 0.0010965 | 0.0010965 | 0.0 | 0.10 Other | | 0.09924 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 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 : 1151740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151740 -385.08085 -385.08085 42.574925 250.90775 -230.59113 107.40816 -385.08085 0 1151800 -385.08099 -385.08099 -2.8064731 -4.388972 -6.3626022 2.3321549 -385.08099 0 1151900 -385.081 -385.081 1.1590231 0.5771263 -1.3441551 4.2440982 -385.081 0 1152000 -385.081 -385.081 0.10003895 -0.035863575 0.055517575 0.28046284 -385.081 0 1152100 -385.081 -385.081 -0.0055891866 -0.0081123405 -0.015643481 0.0069882614 -385.081 0 1152200 -385.081 -385.081 0.024202757 0.0031911363 0.045906046 0.023511088 -385.081 0 1152300 -385.081 -385.081 0.0032019258 0.0040797543 0.00093021481 0.0045958081 -385.081 0 1152400 -385.081 -385.081 0.0013119492 0.0017781761 0.0007690484 0.0013886231 -385.081 0 1152500 -385.081 -385.081 5.4518784e-06 5.1817488e-06 5.5922705e-06 5.581616e-06 -385.081 0 1152600 -385.081 -385.081 3.9254903e-09 1.3564614e-08 5.9707098e-09 -7.7588532e-09 -385.081 0 1152622 -385.081 -385.081 2.0660753e-08 7.3101939e-08 3.8158457e-09 -1.4935525e-08 -385.081 0 Loop time of 1.02757 on 1 procs for 882 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.080852448 -385.080997912 -385.080997912 Force two-norm initial, final = 0.276853 5.81812e-11 Force max component initial, final = 0.193375 5.63264e-11 Final line search alpha, max atom move = 1 5.63264e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89122 | 0.89122 | 0.89122 | 0.0 | 86.73 Neigh | 0.012363 | 0.012363 | 0.012363 | 0.0 | 1.20 Comm | 0.029137 | 0.029137 | 0.029137 | 0.0 | 2.84 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.10 Other | | 0.09368 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22474 ave 22474 max 22474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22474 Ave neighs/atom = 193.741 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 : 1152622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152622 -385.05848 -385.05848 124.17383 225.44052 -200.01743 347.09839 -385.05848 0 1152700 -385.05923 -385.05923 -13.910205 -12.070856 -9.287569 -20.37219 -385.05923 0 1152800 -385.05923 -385.05923 0.49775898 0.331874 0.68825904 0.47314389 -385.05923 0 1152900 -385.05924 -385.05924 0.33508721 0.050266829 0.24903231 0.70596251 -385.05924 0 1153000 -385.05924 -385.05924 -0.085125285 -0.090609921 -0.063271021 -0.10149491 -385.05924 0 1153100 -385.05924 -385.05924 -0.18280651 -0.15780722 -0.35602776 -0.034584559 -385.05924 0 1153200 -385.05924 -385.05924 0.0049258935 0.10298926 0.18627496 -0.27448654 -385.05924 0 1153300 -385.05924 -385.05924 0.047431746 0.07863438 -0.020937183 0.08459804 -385.05924 0 1153400 -385.05924 -385.05924 0.0018555063 0.0049124863 0.0034331718 -0.0027791393 -385.05924 0 1153475 -385.05924 -385.05924 -0.0055454426 -0.0053788412 -0.0078252224 -0.0034322642 -385.05924 0 Loop time of 0.987381 on 1 procs for 853 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 = -385.058475274 -385.0592352 -385.0592352 Force two-norm initial, final = 0.364195 8.71173e-06 Force max component initial, final = 0.267522 6.03376e-06 Final line search alpha, max atom move = 1 6.03376e-06 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84478 | 0.84478 | 0.84478 | 0.0 | 85.56 Neigh | 0.023438 | 0.023438 | 0.023438 | 0.0 | 2.37 Comm | 0.028747 | 0.028747 | 0.028747 | 0.0 | 2.91 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.10 Other | | 0.08925 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 1153475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153475 -385.02013 -385.02013 203.98345 184.03281 -156.20196 584.11951 -385.02013 0 1153500 -385.02197 -385.02197 2.8866111 -40.07331 -1.8768025 50.609946 -385.02197 0 1153600 -385.02211 -385.02211 -0.261663 -0.65113683 0.12491296 -0.25876512 -385.02211 0 1153700 -385.02211 -385.02211 0.048601824 0.27033014 0.27593577 -0.40046044 -385.02211 0 1153800 -385.02211 -385.02211 -0.17468745 -0.094930309 -0.05590041 -0.37323164 -385.02211 0 1153900 -385.02211 -385.02211 0.0025850067 0.010764066 -0.016181092 0.013172046 -385.02211 0 1154000 -385.02211 -385.02211 -0.002894057 -0.052009657 0.027559491 0.015767995 -385.02211 0 1154100 -385.02211 -385.02211 0.00039564248 -0.0059382034 -0.00059979443 0.0077249253 -385.02211 0 1154200 -385.02211 -385.02211 -3.7094312e-05 -0.00033328334 0.00040774094 -0.00018574053 -385.02211 0 1154300 -385.02211 -385.02211 -5.5539634e-08 -7.0777795e-08 -8.3983255e-08 -1.1857852e-08 -385.02211 0 1154301 -385.02211 -385.02211 8.7883879e-08 4.9489717e-08 3.2135677e-08 1.8202624e-07 -385.02211 0 Loop time of 0.89573 on 1 procs for 826 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 = -385.020134054 -385.022112835 -385.022112835 Force two-norm initial, final = 0.507891 1.63291e-10 Force max component initial, final = 0.450268 1.40286e-10 Final line search alpha, max atom move = 1 1.40286e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77088 | 0.77088 | 0.77088 | 0.0 | 86.06 Neigh | 0.017631 | 0.017631 | 0.017631 | 0.0 | 1.97 Comm | 0.025989 | 0.025989 | 0.025989 | 0.0 | 2.90 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.10 Other | | 0.08015 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 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 : 1154301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154301 -384.96925 -384.96925 260.09716 124.0242 -109.55758 765.82485 -384.96925 0 1154400 -384.97258 -384.97258 -10.367119 -8.4895249 -6.1878953 -16.423937 -384.97258 0 1154500 -384.97261 -384.97261 3.5711476 2.0265211 4.8568247 3.830097 -384.97261 0 1154600 -384.97261 -384.97261 -0.64569546 -0.35250875 -0.67582805 -0.90874958 -384.97261 0 1154700 -384.97261 -384.97261 0.010825686 -0.0034796699 -0.079382056 0.11533878 -384.97261 0 1154800 -384.97261 -384.97261 0.0016608332 0.0063694336 -0.0098873656 0.0085004315 -384.97261 0 1154900 -384.97261 -384.97261 0.004417393 0.0027172051 0.0039124286 0.0066225454 -384.97261 0 1154984 -384.97261 -384.97261 0.00025083715 0.00037565373 0.00082130897 -0.00044445125 -384.97261 0 Loop time of 0.802191 on 1 procs for 683 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 = -384.969248177 -384.97261494 -384.97261494 Force two-norm initial, final = 0.634113 1.86172e-06 Force max component initial, final = 0.590465 6.33521e-07 Final line search alpha, max atom move = 1 6.33521e-07 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66858 | 0.66858 | 0.66858 | 0.0 | 83.34 Neigh | 0.036683 | 0.036683 | 0.036683 | 0.0 | 4.57 Comm | 0.02433 | 0.02433 | 0.02433 | 0.0 | 3.03 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.10 Other | | 0.07164 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154984 -384.91026 -384.91026 288.02882 56.356531 -65.590233 873.32016 -384.91026 0 1155000 -384.91417 -384.91417 8.1628019 -19.053478 16.415682 27.126201 -384.91417 0 1155100 -384.91462 -384.91462 11.387936 6.1022652 8.6041387 19.457403 -384.91462 0 1155200 -384.91464 -384.91464 0.53409381 0.89203324 1.2210538 -0.51080562 -384.91464 0 1155300 -384.91464 -384.91464 -0.52755665 2.2431175 -0.45513738 -3.37065 -384.91464 0 1155400 -384.91464 -384.91464 -1.084512 -1.2929709 -0.87432126 -1.0862439 -384.91464 0 1155500 -384.91464 -384.91464 0.023717638 0.027494187 0.008397746 0.035260981 -384.91464 0 1155600 -384.91464 -384.91464 -0.0094951455 -0.0089666478 -0.023203157 0.0036843685 -384.91464 0 1155700 -384.91464 -384.91464 -0.00034289091 0.0002981993 -0.0010841004 -0.00024277164 -384.91464 0 1155800 -384.91464 -384.91464 -5.352562e-07 -6.9642334e-06 3.9999555e-06 1.3585092e-06 -384.91464 0 1155900 -384.91464 -384.91464 4.9733666e-09 6.1822525e-09 4.7150775e-09 4.0227697e-09 -384.91464 0 Loop time of 1.10458 on 1 procs for 916 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 = -384.910256124 -384.914638314 -384.914638314 Force two-norm initial, final = 0.713995 7.57676e-12 Force max component initial, final = 0.673534 4.77027e-12 Final line search alpha, max atom move = 1 4.77027e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92741 | 0.92741 | 0.92741 | 0.0 | 83.96 Neigh | 0.042736 | 0.042736 | 0.042736 | 0.0 | 3.87 Comm | 0.033268 | 0.033268 | 0.033268 | 0.0 | 3.01 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.09 Other | | 0.09993 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 78 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 : 1155900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155900 -384.84716 -384.84716 289.1986 -9.9902747 -29.045637 906.63172 -384.84716 0 1156000 -384.85192 -384.85192 2.2893296 -14.758796 29.484897 -7.8581128 -384.85192 0 1156100 -384.85193 -384.85193 -0.4767517 -0.099792645 -0.55038732 -0.78007514 -384.85193 0 1156200 -384.85193 -384.85193 0.32911205 0.42038951 0.25260393 0.31434272 -384.85193 0 1156300 -384.85193 -384.85193 0.1324329 0.35525373 -0.036979029 0.079024 -384.85193 0 1156400 -384.85193 -384.85193 0.027298006 0.0066374663 0.011596368 0.063660183 -384.85193 0 1156500 -384.85193 -384.85193 0.012615865 0.021424413 -0.0081306263 0.024553808 -384.85193 0 1156600 -384.85193 -384.85193 0.00096074319 0.00076276754 0.0021069031 1.2558919e-05 -384.85193 0 1156700 -384.85193 -384.85193 2.8453666e-06 8.1147394e-06 2.1498991e-05 -2.1077631e-05 -384.85193 0 1156800 -384.85193 -384.85193 5.478136e-09 6.9985557e-09 4.5873483e-09 4.8485038e-09 -384.85193 0 1156857 -384.85193 -384.85193 -8.8803973e-09 -1.5348883e-08 -4.9180041e-09 -6.3743051e-09 -384.85193 0 Loop time of 1.06502 on 1 procs for 957 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 = -384.847156811 -384.851929173 -384.851929173 Force two-norm initial, final = 0.741101 1.45089e-11 Force max component initial, final = 0.69944 1.18475e-11 Final line search alpha, max atom move = 1 1.18475e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89804 | 0.89804 | 0.89804 | 0.0 | 84.32 Neigh | 0.038805 | 0.038805 | 0.038805 | 0.0 | 3.64 Comm | 0.031825 | 0.031825 | 0.031825 | 0.0 | 2.99 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.09 Other | | 0.09517 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156857 -384.78325 -384.78325 282.86295 -57.229604 -1.6425292 907.46098 -384.78325 0 1156900 -384.78788 -384.78788 -19.153602 -44.604378 8.7526496 -21.609077 -384.78788 0 1157000 -384.788 -384.788 8.1949034 16.250333 1.0456687 7.2887086 -384.788 0 1157100 -384.788 -384.788 2.2667805 2.7941908 2.0199526 1.9861981 -384.788 0 1157200 -384.788 -384.788 0.033316571 0.0080454939 0.069051762 0.022852458 -384.788 0 1157300 -384.788 -384.788 0.022984621 0.00055318832 0.065398404 0.0030022706 -384.788 0 1157400 -384.788 -384.788 0.14039647 0.15766109 0.26526837 -0.0017400449 -384.788 0 1157500 -384.788 -384.788 0.014979551 0.026121826 0.01767923 0.0011375972 -384.788 0 1157600 -384.788 -384.788 0.02144039 0.012238117 0.0051290569 0.046953995 -384.788 0 1157700 -384.788 -384.788 0.0080130311 0.0082842349 0.012790081 0.0029647776 -384.788 0 1157800 -384.788 -384.788 0.0023981371 0.011669848 0.002272059 -0.0067474955 -384.788 0 1157900 -384.788 -384.788 0.001916014 0.0021160151 0.0016981085 0.0019339183 -384.788 0 1158000 -384.788 -384.788 -1.6748814e-05 6.0824315e-05 6.0804481e-05 -0.00017187524 -384.788 0 1158100 -384.788 -384.788 -1.7760514e-07 -2.6150915e-07 -1.0204651e-07 -1.6925976e-07 -384.788 0 1158117 -384.788 -384.788 4.2851621e-09 -5.7746368e-08 1.0121823e-07 -3.0616373e-08 -384.788 0 Loop time of 1.46627 on 1 procs for 1260 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 = -384.783245581 -384.788001773 -384.788001773 Force two-norm initial, final = 0.743905 9.55862e-11 Force max component initial, final = 0.700298 7.81332e-11 Final line search alpha, max atom move = 1 7.81332e-11 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2556 | 1.2556 | 1.2556 | 0.0 | 85.63 Neigh | 0.030228 | 0.030228 | 0.030228 | 0.0 | 2.06 Comm | 0.043068 | 0.043068 | 0.043068 | 0.0 | 2.94 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.02 Modify | 0.0014992 | 0.0014992 | 0.0014992 | 0.0 | 0.10 Other | | 0.1356 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158117 -384.72164 -384.72164 278.21736 -79.898214 15.59576 898.95452 -384.72164 0 1158200 -384.72617 -384.72617 -7.9703766 -16.245648 -14.208559 6.5430769 -384.72617 0 1158300 -384.7262 -384.7262 -0.066222331 0.14464311 -1.9065133 1.5632032 -384.7262 0 1158400 -384.7262 -384.7262 0.99697327 0.67139894 1.9058319 0.41368896 -384.7262 0 1158500 -384.7262 -384.7262 0.024714738 -1.0900383 0.034723161 1.1294594 -384.7262 0 1158600 -384.7262 -384.7262 -0.090418862 -0.051868508 -0.085204968 -0.13418311 -384.7262 0 1158700 -384.7262 -384.7262 -0.02509002 -0.037012578 -0.030467585 -0.0077898956 -384.7262 0 1158800 -384.7262 -384.7262 -0.0025146163 -0.0024016819 -0.0037801163 -0.0013620508 -384.7262 0 1158900 -384.7262 -384.7262 -0.0014892352 -0.0010549646 -0.0013002729 -0.002112468 -384.7262 0 1159000 -384.7262 -384.7262 -1.4318953e-06 -5.6641046e-07 -6.8917055e-06 3.16243e-06 -384.7262 0 1159088 -384.7262 -384.7262 -4.9673179e-09 -6.3998379e-09 -5.6087403e-09 -2.8933755e-09 -384.7262 0 Loop time of 1.09983 on 1 procs for 971 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 = -384.721638186 -384.72620281 -384.72620281 Force two-norm initial, final = 0.737165 1.12662e-11 Force max component initial, final = 0.693947 4.94303e-12 Final line search alpha, max atom move = 1 4.94303e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93034 | 0.93034 | 0.93034 | 0.0 | 84.59 Neigh | 0.035934 | 0.035934 | 0.035934 | 0.0 | 3.27 Comm | 0.032386 | 0.032386 | 0.032386 | 0.0 | 2.94 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.02 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.10 Other | | 0.09985 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 1159088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159088 -384.66528 -384.66528 266.01432 -88.732912 22.29306 864.48283 -384.66528 0 1159100 -384.66865 -384.66865 81.950195 107.14243 112.50476 26.203388 -384.66865 0 1159200 -384.66927 -384.66927 0.24733993 2.2043328 9.9956696 -11.457983 -384.66927 0 1159300 -384.66928 -384.66928 -0.53389522 -0.36961356 -0.34927045 -0.88280165 -384.66928 0 1159400 -384.66929 -384.66929 -0.67454092 0.32059365 -1.2152644 -1.128952 -384.66929 0 1159500 -384.66929 -384.66929 -0.0022980205 0.1392024 -0.20210398 0.05600752 -384.66929 0 1159600 -384.66929 -384.66929 -0.0078321536 0.016497928 -0.010435861 -0.029558528 -384.66929 0 1159700 -384.66929 -384.66929 0.0013186026 -0.0064683277 0.0059726573 0.0044514781 -384.66929 0 1159800 -384.66929 -384.66929 2.0146824e-06 2.1454817e-05 2.4125774e-05 -3.9536544e-05 -384.66929 0 1159900 -384.66929 -384.66929 -5.5132662e-09 -3.138384e-08 7.7383714e-08 -6.2539673e-08 -384.66929 0 1159920 -384.66929 -384.66929 -3.3266437e-09 -5.7911745e-09 5.7628235e-09 -9.95158e-09 -384.66929 0 Loop time of 0.99434 on 1 procs for 832 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 = -384.665282899 -384.669285044 -384.669285044 Force two-norm initial, final = 0.707529 4.44917e-11 Force max component initial, final = 0.667552 7.93829e-12 Final line search alpha, max atom move = 1 7.93829e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81055 | 0.81055 | 0.81055 | 0.0 | 81.52 Neigh | 0.064916 | 0.064916 | 0.064916 | 0.0 | 6.53 Comm | 0.03139 | 0.03139 | 0.03139 | 0.0 | 3.16 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.09 Other | | 0.0864 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 128 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159920 -384.68005 -384.68005 -68.709871 -29.850263 22.099668 -198.37902 -384.68005 0 1160000 -384.68022 -384.68022 4.9084012 3.9375954 8.9376128 1.8499953 -384.68022 0 1160100 -384.68022 -384.68022 0.45495229 0.46772955 0.48024688 0.41688045 -384.68022 0 1160200 -384.68022 -384.68022 0.095790502 0.19959508 -0.046755328 0.13453175 -384.68022 0 1160300 -384.68022 -384.68022 -0.0043383037 -0.089013983 0.038161526 0.037837546 -384.68022 0 1160400 -384.68022 -384.68022 0.0052662114 0.0061774199 0.0036198354 0.0060013788 -384.68022 0 1160500 -384.68022 -384.68022 0.00093795266 0.0042927705 0.0030838794 -0.0045627919 -384.68022 0 1160600 -384.68022 -384.68022 -2.4914866e-05 0.00022862128 0.0004515408 -0.00075490668 -384.68022 0 1160700 -384.68022 -384.68022 1.3205935e-07 1.0644781e-06 8.8376514e-07 -1.5520651e-06 -384.68022 0 1160791 -384.68022 -384.68022 -2.3264938e-07 -1.7917876e-07 -1.7286187e-07 -3.459075e-07 -384.68022 0 Loop time of 0.980132 on 1 procs for 871 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 = -384.680046936 -384.680218712 -384.680218712 Force two-norm initial, final = 0.161158 3.38792e-10 Force max component initial, final = 0.153237 2.67203e-10 Final line search alpha, max atom move = 1 2.67203e-10 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84404 | 0.84404 | 0.84404 | 0.0 | 86.11 Neigh | 0.016694 | 0.016694 | 0.016694 | 0.0 | 1.70 Comm | 0.028639 | 0.028639 | 0.028639 | 0.0 | 2.92 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.10 Other | | 0.08965 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 1160791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160791 -384.62672 -384.62672 226.85411 -106.6332 9.8460362 777.3495 -384.62672 0 1160800 -384.62933 -384.62933 44.903962 105.00487 51.65728 -21.950266 -384.62933 0 1160900 -384.62979 -384.62979 11.350886 18.763223 20.797647 -5.5082123 -384.62979 0 1161000 -384.62982 -384.62982 4.096509 6.4126249 6.8632976 -0.98639563 -384.62982 0 1161100 -384.62983 -384.62983 2.4758956 3.2682882 3.4105511 0.74884761 -384.62983 0 1161200 -384.62983 -384.62983 -0.3767135 -0.083501077 -0.29888456 -0.74775487 -384.62983 0 1161300 -384.62983 -384.62983 0.023409324 0.045434821 0.10770376 -0.082910606 -384.62983 0 1161400 -384.62983 -384.62983 -0.0072908832 0.037257484 -0.020518096 -0.038612037 -384.62983 0 1161481 -384.62983 -384.62983 -0.0012595523 -0.00041787679 -0.0013286194 -0.0020321606 -384.62983 0 Loop time of 0.91294 on 1 procs for 690 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 = -384.62672092 -384.629827085 -384.629827085 Force two-norm initial, final = 0.63725 3.10424e-06 Force max component initial, final = 0.600413 1.56937e-06 Final line search alpha, max atom move = 1 1.56937e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67909 | 0.67909 | 0.67909 | 0.0 | 74.39 Neigh | 0.12879 | 0.12879 | 0.12879 | 0.0 | 14.11 Comm | 0.031134 | 0.031134 | 0.031134 | 0.0 | 3.41 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.08 Other | | 0.07302 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 244 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161481 -384.5842 -384.5842 204.90456 -84.691811 12.58413 686.82137 -384.5842 0 1161500 -384.58636 -384.58636 25.924687 49.117288 189.41069 -160.75392 -384.58636 0 1161600 -384.5866 -384.5866 -5.162658 42.225453 -27.519804 -30.193623 -384.5866 0 1161700 -384.58661 -384.58661 -3.6497004 -5.3609361 -5.1725649 -0.41560019 -384.58661 0 1161800 -384.58662 -384.58662 -1.1007063 -1.3959923 -1.7088892 -0.19723743 -384.58662 0 1161900 -384.58662 -384.58662 -0.070394169 -0.18949166 0.025350964 -0.047041814 -384.58662 0 1162000 -384.58662 -384.58662 -0.10766752 -0.13551669 -0.12252967 -0.064956191 -384.58662 0 1162100 -384.58662 -384.58662 0.011196084 -0.0012774628 0.024226047 0.010639669 -384.58662 0 1162200 -384.58662 -384.58662 -0.00013345641 0.00026314472 -0.0015939448 0.00093043089 -384.58662 0 1162300 -384.58662 -384.58662 9.9928516e-09 -6.728588e-08 6.4287561e-07 -5.4561118e-07 -384.58662 0 1162363 -384.58662 -384.58662 -6.7133409e-08 -8.164881e-08 -7.2126002e-08 -4.7625414e-08 -384.58662 0 Loop time of 0.990328 on 1 procs for 882 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 = -384.584197412 -384.586615442 -384.586615442 Force two-norm initial, final = 0.561151 9.50828e-11 Force max component initial, final = 0.530632 6.31059e-11 Final line search alpha, max atom move = 1 6.31059e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82234 | 0.82234 | 0.82234 | 0.0 | 83.04 Neigh | 0.050088 | 0.050088 | 0.050088 | 0.0 | 5.06 Comm | 0.03026 | 0.03026 | 0.03026 | 0.0 | 3.06 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.09 Other | | 0.08653 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162363 -384.5491 -384.5491 178.01677 -61.989303 12.986472 583.05315 -384.5491 0 1162400 -384.55068 -384.55068 8.8919389 19.319608 17.722541 -10.366333 -384.55068 0 1162500 -384.55077 -384.55077 3.7515522 2.1946737 1.3391242 7.7208587 -384.55077 0 1162600 -384.55078 -384.55078 1.2604842 -0.12209221 -0.12714808 4.0306929 -384.55078 0 1162700 -384.55078 -384.55078 -0.79136097 -1.9535286 0.63311904 -1.0536734 -384.55078 0 1162800 -384.55078 -384.55078 0.036007843 0.23561295 -0.16514325 0.037553825 -384.55078 0 1162900 -384.55078 -384.55078 0.004841102 0.0063127041 0.004573496 0.0036371058 -384.55078 0 1163000 -384.55078 -384.55078 5.0397873e-06 4.336149e-05 2.3636389e-05 -5.1878518e-05 -384.55078 0 1163100 -384.55078 -384.55078 -5.8023706e-07 -5.0677476e-06 4.4539382e-06 -1.1269018e-06 -384.55078 0 1163159 -384.55078 -384.55078 6.3292158e-09 4.4568196e-09 6.5511932e-09 7.9796346e-09 -384.55078 0 Loop time of 0.943313 on 1 procs for 796 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 = -384.549103284 -384.550775948 -384.550775948 Force two-norm initial, final = 0.475195 1.01313e-11 Force max component initial, final = 0.45058 6.16603e-12 Final line search alpha, max atom move = 1 6.16603e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79131 | 0.79131 | 0.79131 | 0.0 | 83.89 Neigh | 0.037357 | 0.037357 | 0.037357 | 0.0 | 3.96 Comm | 0.028238 | 0.028238 | 0.028238 | 0.0 | 2.99 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.10 Other | | 0.08529 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 69 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 : 1163159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163159 -384.52114 -384.52114 140.69465 -44.58877 13.045117 453.62762 -384.52114 0 1163200 -384.52214 -384.52214 4.5746918 -24.46384 -14.46208 52.649996 -384.52214 0 1163300 -384.52217 -384.52217 9.3171702 14.307095 12.658074 0.98634199 -384.52217 0 1163400 -384.52218 -384.52218 2.7050601 3.9621049 3.4159683 0.73710716 -384.52218 0 1163500 -384.52218 -384.52218 -0.6855511 -0.86912576 -0.73536356 -0.45216398 -384.52218 0 1163600 -384.52218 -384.52218 0.037126573 0.75041478 -0.33292283 -0.30611223 -384.52218 0 1163700 -384.52218 -384.52218 0.054883509 0.071440913 0.046248716 0.046960896 -384.52218 0 1163800 -384.52218 -384.52218 0.033685857 0.053054969 0.043272317 0.0047302839 -384.52218 0 1163900 -384.52218 -384.52218 -0.0040324792 -0.017032171 -0.0093193775 0.014254111 -384.52218 0 1164000 -384.52218 -384.52218 -5.3477218e-06 -3.8224704e-05 3.1038554e-05 -8.8570157e-06 -384.52218 0 1164100 -384.52218 -384.52218 -9.5556892e-08 -9.7956865e-09 -3.9909183e-07 1.2221684e-07 -384.52218 0 1164200 -384.52218 -384.52218 -1.5244585e-08 -1.2291207e-08 -2.263824e-08 -1.0804308e-08 -384.52218 0 1164208 -384.52218 -384.52218 -1.9104816e-08 -2.6170999e-08 -1.0859108e-08 -2.028434e-08 -384.52218 0 Loop time of 1.2392 on 1 procs for 1049 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 = -384.521142808 -384.522179634 -384.522179634 Force two-norm initial, final = 0.369251 2.83251e-11 Force max component initial, final = 0.350632 2.02339e-11 Final line search alpha, max atom move = 1 2.02339e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0198 | 1.0198 | 1.0198 | 0.0 | 82.30 Neigh | 0.070422 | 0.070422 | 0.070422 | 0.0 | 5.68 Comm | 0.038245 | 0.038245 | 0.038245 | 0.0 | 3.09 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.02 Modify | 0.0012231 | 0.0012231 | 0.0012231 | 0.0 | 0.10 Other | | 0.1092 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 132 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164208 -384.50053 -384.50053 101.38607 -35.992404 10.129793 330.02083 -384.50053 0 1164300 -384.50105 -384.50105 4.7767468 3.1916824 0.77521962 10.363338 -384.50105 0 1164400 -384.50106 -384.50106 1.9831182 0.29199258 -0.63684658 6.2942085 -384.50106 0 1164500 -384.50106 -384.50106 0.57064476 0.21344085 -0.14487304 1.6433665 -384.50106 0 1164600 -384.50106 -384.50106 -0.0041059132 -0.0027567855 -0.035217005 0.025656051 -384.50106 0 1164700 -384.50106 -384.50106 0.01089988 -0.064178507 0.091087401 0.0057907471 -384.50106 0 1164800 -384.50106 -384.50106 -0.025396388 -0.012217289 0.031235768 -0.095207644 -384.50106 0 1164900 -384.50106 -384.50106 -0.005669954 -0.0096857997 -0.017243018 0.0099189555 -384.50106 0 1165000 -384.50106 -384.50106 2.2657472e-05 -0.0017616352 0.00013922101 0.0016903866 -384.50106 0 1165100 -384.50106 -384.50106 -1.0889926e-05 0.00023377851 -1.6671118e-05 -0.00024977717 -384.50106 0 1165200 -384.50106 -384.50106 1.0865675e-06 1.228596e-06 -3.8674831e-06 5.8985896e-06 -384.50106 0 1165300 -384.50106 -384.50106 1.5981974e-07 -4.2273043e-07 6.825689e-07 2.1962075e-07 -384.50106 0 1165337 -384.50106 -384.50106 8.5148962e-08 8.1583206e-08 7.7383594e-08 9.6480088e-08 -384.50106 0 Loop time of 1.27501 on 1 procs for 1129 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 = -384.500528759 -384.501062318 -384.501062318 Force two-norm initial, final = 0.268699 1.15267e-10 Force max component initial, final = 0.255137 7.45855e-11 Final line search alpha, max atom move = 1 7.45855e-11 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0963 | 1.0963 | 1.0963 | 0.0 | 85.98 Neigh | 0.023921 | 0.023921 | 0.023921 | 0.0 | 1.88 Comm | 0.037072 | 0.037072 | 0.037072 | 0.0 | 2.91 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.02 Modify | 0.001256 | 0.001256 | 0.001256 | 0.0 | 0.10 Other | | 0.1162 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 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 : 1165337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165337 -384.48793 -384.48793 58.848776 -23.871775 4.8027712 195.61533 -384.48793 0 1165400 -384.48811 -384.48811 7.4258339 3.383245 3.9556605 14.938596 -384.48811 0 1165500 -384.48812 -384.48812 1.9924733 -0.96040977 -0.45069328 7.3885229 -384.48812 0 1165600 -384.48812 -384.48812 -0.94106916 -0.68336329 -0.2631966 -1.8766476 -384.48812 0 1165693 -384.48812 -384.48812 -0.087876676 -0.11747152 -0.075497011 -0.070661495 -384.48812 0 Loop time of 0.427053 on 1 procs for 356 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.487928686 -384.488123301 -384.488123301 Force two-norm initial, final = 0.159146 0.000149557 Force max component initial, final = 0.151249 9.08384e-05 Final line search alpha, max atom move = 1 9.08384e-05 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33577 | 0.33577 | 0.33577 | 0.0 | 78.62 Neigh | 0.041553 | 0.041553 | 0.041553 | 0.0 | 9.73 Comm | 0.014302 | 0.014302 | 0.014302 | 0.0 | 3.35 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.08 Other | | 0.03501 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165693 -384.4841 -384.4841 24.505293 3.6317513 -4.3329905 74.217118 -384.4841 0 1165700 -384.48412 -384.48412 9.6125787 9.3321896 9.8351738 9.6703727 -384.48412 0 1165800 -384.48413 -384.48413 -0.49055451 -0.37933285 0.059559842 -1.1518905 -384.48413 0 1165900 -384.48413 -384.48413 -0.24034268 -1.292627 2.6212088 -2.0496099 -384.48413 0 1166000 -384.48413 -384.48413 -0.0025462996 -0.036974263 -0.028397056 0.05773242 -384.48413 0 1166100 -384.48413 -384.48413 0.11116539 0.072784358 0.11451061 0.1462012 -384.48413 0 1166200 -384.48413 -384.48413 -0.00099558389 -0.0012358458 -0.00049401131 -0.0012568945 -384.48413 0 1166300 -384.48413 -384.48413 5.7895484e-05 4.9558076e-05 5.5425743e-05 6.8702633e-05 -384.48413 0 1166400 -384.48413 -384.48413 -1.2853871e-08 1.1766383e-08 1.3136813e-07 -1.8169613e-07 -384.48413 0 1166414 -384.48413 -384.48413 -4.246856e-07 9.2536835e-07 -1.9761166e-06 -2.2330855e-07 -384.48413 0 Loop time of 0.832559 on 1 procs for 721 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 = -384.484100737 -384.484128755 -384.484128755 Force two-norm initial, final = 0.0599404 1.80084e-09 Force max component initial, final = 0.0573892 1.52811e-09 Final line search alpha, max atom move = 1 1.52811e-09 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72333 | 0.72333 | 0.72333 | 0.0 | 86.88 Neigh | 0.0068369 | 0.0068369 | 0.0068369 | 0.0 | 0.82 Comm | 0.023738 | 0.023738 | 0.023738 | 0.0 | 2.85 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.10 Other | | 0.07761 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 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 : 1166414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166414 -384.48929 -384.48929 -11.729542 35.209919 -15.686419 -54.712127 -384.48929 0 1166500 -384.48932 -384.48932 0.51520564 -0.028319708 -0.042551996 1.6164886 -384.48932 0 1166600 -384.48932 -384.48932 -0.0097379779 0.27545135 -0.081374169 -0.22329112 -384.48932 0 1166700 -384.48932 -384.48932 -0.12707076 -0.27707436 -0.020754917 -0.083382997 -384.48932 0 1166800 -384.48932 -384.48932 0.068912327 0.085528479 0.020220625 0.10098788 -384.48932 0 1166900 -384.48932 -384.48932 -0.00011759971 0.0023704383 -0.0041624672 0.0014392297 -384.48932 0 1167000 -384.48932 -384.48932 1.8758794e-05 0.00012492579 -4.3942043e-05 -2.4707362e-05 -384.48932 0 1167100 -384.48932 -384.48932 -1.8490335e-07 -1.0066717e-06 1.5625142e-06 -1.1105526e-06 -384.48932 0 1167193 -384.48932 -384.48932 1.1740135e-08 9.3890019e-09 1.6749161e-08 9.0822431e-09 -384.48932 0 Loop time of 0.894858 on 1 procs for 779 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 = -384.489290146 -384.48931785 -384.48931785 Force two-norm initial, final = 0.0552307 2.23959e-11 Force max component initial, final = 0.042308 1.2952e-11 Final line search alpha, max atom move = 1 1.2952e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77928 | 0.77928 | 0.77928 | 0.0 | 87.08 Neigh | 0.0057201 | 0.0057201 | 0.0057201 | 0.0 | 0.64 Comm | 0.025431 | 0.025431 | 0.025431 | 0.0 | 2.84 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.10 Other | | 0.08338 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 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 : 1167193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167193 -384.50299 -384.50299 -54.91977 48.686165 -23.791024 -189.65445 -384.50299 0 1167200 -384.50314 -384.50314 -22.500677 -38.053045 -28.35366 -1.0953259 -384.50314 0 1167300 -384.50319 -384.50319 3.2372872 0.023623076 0.042302315 9.6459363 -384.50319 0 1167400 -384.50319 -384.50319 1.0601066 -0.32161569 -0.31836892 3.8203044 -384.50319 0 1167500 -384.50319 -384.50319 0.37587105 0.87308729 0.84996251 -0.59543665 -384.50319 0 1167600 -384.50319 -384.50319 -0.023596356 -0.0030426265 0.018940127 -0.086686567 -384.50319 0 1167700 -384.50319 -384.50319 -0.060411605 -0.039609287 -0.075127438 -0.066498089 -384.50319 0 1167800 -384.50319 -384.50319 -0.0080566213 0.00018521812 0.0074053214 -0.031760403 -384.50319 0 1167900 -384.50319 -384.50319 -0.0038233846 0.021739757 0.05024015 -0.08345006 -384.50319 0 1168000 -384.50319 -384.50319 -0.00010646961 -0.00011282584 -0.00011220977 -9.4373212e-05 -384.50319 0 1168100 -384.50319 -384.50319 -2.4176531e-07 -1.8589739e-07 -1.645349e-07 -3.7486362e-07 -384.50319 0 1168200 -384.50319 -384.50319 5.9601767e-09 4.061362e-09 7.1046618e-09 6.7145064e-09 -384.50319 0 1168272 -384.50319 -384.50319 3.5537032e-09 7.0725839e-09 2.5494013e-09 1.0391243e-09 -384.50319 0 Loop time of 1.18884 on 1 procs for 1079 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 = -384.502985597 -384.503191825 -384.503191825 Force two-norm initial, final = 0.160063 7.01497e-12 Force max component initial, final = 0.146654 5.46832e-12 Final line search alpha, max atom move = 1 5.46832e-12 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0288 | 1.0288 | 1.0288 | 0.0 | 86.53 Neigh | 0.017262 | 0.017262 | 0.017262 | 0.0 | 1.45 Comm | 0.034053 | 0.034053 | 0.034053 | 0.0 | 2.86 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.02 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.10 Other | | 0.1074 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 1168272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168272 -384.52438 -384.52438 -103.84248 43.787027 -25.494519 -329.81994 -384.52438 0 1168300 -384.52493 -384.52493 2.2480637 18.686646 -5.6608473 -6.2816072 -384.52493 0 1168400 -384.52496 -384.52496 -8.7062441 -2.2100764 -3.3560978 -20.552558 -384.52496 0 1168500 -384.52496 -384.52496 -1.5915465 0.3745573 0.075184043 -5.2243809 -384.52496 0 1168600 -384.52496 -384.52496 -2.1144692 -3.2732102 -3.7348067 0.66460928 -384.52496 0 1168700 -384.52497 -384.52497 0.19009298 -0.0042298624 0.79795783 -0.22344904 -384.52497 0 1168800 -384.52497 -384.52497 0.030916196 -0.056024333 0.0092847137 0.13948821 -384.52497 0 1168900 -384.52497 -384.52497 -0.069388558 -0.091370082 -0.018255207 -0.098540384 -384.52497 0 1169000 -384.52497 -384.52497 -0.031324669 -0.064985502 0.0011434705 -0.030131977 -384.52497 0 1169100 -384.52497 -384.52497 -0.00096619335 -0.0044102742 0.0036389473 -0.0021272531 -384.52497 0 1169200 -384.52497 -384.52497 -1.7640256e-06 -1.9606151e-05 4.7912135e-06 9.5228608e-06 -384.52497 0 1169300 -384.52497 -384.52497 -6.3405121e-07 4.9159541e-07 -1.230865e-06 -1.162884e-06 -384.52497 0 1169400 -384.52497 -384.52497 -1.1755069e-08 2.483766e-08 -1.3961732e-07 7.9514451e-08 -384.52497 0 1169409 -384.52497 -384.52497 -4.6682796e-09 2.4332871e-10 -2.3639866e-08 9.3916984e-09 -384.52497 0 Loop time of 1.31903 on 1 procs for 1137 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 = -384.52437928 -384.524965076 -384.524965076 Force two-norm initial, final = 0.269746 2.73893e-11 Force max component initial, final = 0.255022 1.82766e-11 Final line search alpha, max atom move = 1 1.82766e-11 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1192 | 1.1192 | 1.1192 | 0.0 | 84.85 Neigh | 0.041995 | 0.041995 | 0.041995 | 0.0 | 3.18 Comm | 0.038648 | 0.038648 | 0.038648 | 0.0 | 2.93 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.02 Modify | 0.0013638 | 0.0013638 | 0.0013638 | 0.0 | 0.10 Other | | 0.1176 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 82 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169409 -384.5531 -384.5531 -152.89847 38.783442 -25.46544 -472.0134 -384.5531 0 1169500 -384.55422 -384.55422 -8.995878 -1.5881252 -4.3511515 -21.048357 -384.55422 0 1169600 -384.55425 -384.55425 -4.2366364 0.29332655 -0.79766521 -12.205571 -384.55425 0 1169700 -384.55426 -384.55426 -1.3790181 0.75898222 -0.18663783 -4.7093988 -384.55426 0 1169800 -384.55426 -384.55426 0.15937743 -0.087981166 -0.052976435 0.6190899 -384.55426 0 1169900 -384.55426 -384.55426 0.0010129361 0.00405407 -0.033727694 0.032712432 -384.55426 0 1170000 -384.55426 -384.55426 -0.031280538 -0.021633966 -0.03734916 -0.034858487 -384.55426 0 1170100 -384.55426 -384.55426 -0.0018205543 -0.0068669668 -0.00085126064 0.0022565646 -384.55426 0 1170200 -384.55426 -384.55426 -2.9143102e-05 0.00014351698 -0.00035971098 0.0001287647 -384.55426 0 1170300 -384.55426 -384.55426 -1.5207546e-06 9.9434503e-07 -3.735793e-07 -5.1830295e-06 -384.55426 0 1170400 -384.55426 -384.55426 5.1310094e-09 1.5392085e-08 3.6590697e-09 -3.6581266e-09 -384.55426 0 Loop time of 1.25436 on 1 procs for 991 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 = -384.553103478 -384.554256556 -384.554256556 Force two-norm initial, final = 0.382215 1.7873e-11 Force max component initial, final = 0.364916 1.18964e-11 Final line search alpha, max atom move = 1 1.18964e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97067 | 0.97067 | 0.97067 | 0.0 | 77.38 Neigh | 0.13786 | 0.13786 | 0.13786 | 0.0 | 10.99 Comm | 0.040989 | 0.040989 | 0.040989 | 0.0 | 3.27 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.09 Other | | 0.1036 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 242 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170400 -384.5895 -384.5895 -195.98105 43.973799 -26.189309 -605.72763 -384.5895 0 1170500 -384.59129 -384.59129 15.193612 5.6071844 5.4016712 34.571979 -384.59129 0 1170600 -384.59134 -384.59134 4.705039 1.329533 1.3134845 11.472099 -384.59134 0 1170700 -384.59134 -384.59134 1.1819849 -0.12976447 -0.16405685 3.8397759 -384.59134 0 1170800 -384.59134 -384.59134 0.06104233 0.10923549 0.080030724 -0.0061392304 -384.59134 0 1170900 -384.59134 -384.59134 0.36842076 0.19544911 0.85167165 0.058141531 -384.59134 0 1171000 -384.59134 -384.59134 0.072322726 -0.021781798 0.11851146 0.12023852 -384.59134 0 1171100 -384.59134 -384.59134 0.025355019 -0.0071979371 0.042271094 0.040991899 -384.59134 0 1171200 -384.59134 -384.59134 -0.001996343 -0.00351308 -0.00057206302 -0.0019038858 -384.59134 0 1171300 -384.59134 -384.59134 0.00013569675 0.0017861061 -0.0012901536 -8.8862247e-05 -384.59134 0 1171400 -384.59134 -384.59134 -0.00015091866 -0.00017403916 -0.00023440051 -4.4316328e-05 -384.59134 0 1171500 -384.59134 -384.59134 -2.6795985e-07 -2.8137148e-07 -2.4556331e-07 -2.7694476e-07 -384.59134 0 1171552 -384.59134 -384.59134 -2.7276609e-09 -1.4171023e-08 -1.0296637e-08 1.6284677e-08 -384.59134 0 Loop time of 1.4464 on 1 procs for 1152 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 = -384.589498145 -384.591342375 -384.591342375 Force two-norm initial, final = 0.489071 2.09179e-11 Force max component initial, final = 0.468195 1.25884e-11 Final line search alpha, max atom move = 1 1.25884e-11 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1491 | 1.1491 | 1.1491 | 0.0 | 79.44 Neigh | 0.12702 | 0.12702 | 0.12702 | 0.0 | 8.78 Comm | 0.045785 | 0.045785 | 0.045785 | 0.0 | 3.17 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0012565 | 0.0012565 | 0.0012565 | 0.0 | 0.09 Other | | 0.123 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 234 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171552 -384.63411 -384.63411 -226.12632 60.794844 -23.320532 -715.85328 -384.63411 0 1171600 -384.63667 -384.63667 57.413092 65.634065 66.603045 40.002165 -384.63667 0 1171700 -384.63678 -384.63678 -14.714836 -14.2861 -15.490842 -14.367566 -384.63678 0 1171800 -384.63678 -384.63678 -1.6768146 -3.116309 -0.31630299 -1.5978317 -384.63678 0 1171900 -384.63678 -384.63678 -0.61321591 -0.15424062 -0.61991419 -1.0654929 -384.63678 0 1172000 -384.63678 -384.63678 0.047125714 0.16061076 -0.082112216 0.062878593 -384.63678 0 1172100 -384.63678 -384.63678 -0.00754922 -0.0081429966 -0.0064355505 -0.008069113 -384.63678 0 1172190 -384.63678 -384.63678 6.7811113e-05 0.0011406397 -0.003233978 0.0022967716 -384.63678 0 Loop time of 0.777922 on 1 procs for 638 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 = -384.634111279 -384.636780852 -384.636780852 Force two-norm initial, final = 0.578569 3.31176e-06 Force max component initial, final = 0.55318 2.49835e-06 Final line search alpha, max atom move = 1 2.49835e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62692 | 0.62692 | 0.62692 | 0.0 | 80.59 Neigh | 0.059729 | 0.059729 | 0.059729 | 0.0 | 7.68 Comm | 0.023993 | 0.023993 | 0.023993 | 0.0 | 3.08 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.09 Other | | 0.06645 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 105 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172190 -384.68712 -384.68712 -249.08455 74.256675 -21.252051 -800.25826 -384.68712 0 1172200 -384.68974 -384.68974 241.58688 92.246527 146.16992 486.34418 -384.68974 0 1172300 -384.6905 -384.6905 2.8364023 14.322453 8.3407724 -14.154019 -384.6905 0 1172400 -384.69053 -384.69053 8.4355302 15.851755 16.000747 -6.5459112 -384.69053 0 1172500 -384.69054 -384.69054 3.7256539 6.1968393 6.3230266 -1.3429042 -384.69054 0 1172600 -384.69054 -384.69054 0.13829161 -3.5348032 0.61989894 3.3297791 -384.69054 0 1172700 -384.69054 -384.69054 0.92235953 0.74708782 0.29194426 1.7280465 -384.69054 0 1172800 -384.69054 -384.69054 0.10018555 0.0086435594 0.22577767 0.066135418 -384.69054 0 1172841 -384.69054 -384.69054 -0.036117539 -0.063765044 -0.055201665 0.010614093 -384.69054 0 Loop time of 0.891192 on 1 procs for 651 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 = -384.687123773 -384.690538915 -384.690538915 Force two-norm initial, final = 0.648306 8.02617e-05 Force max component initial, final = 0.618219 4.92359e-05 Final line search alpha, max atom move = 1 4.92359e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65567 | 0.65567 | 0.65567 | 0.0 | 73.57 Neigh | 0.13389 | 0.13389 | 0.13389 | 0.0 | 15.02 Comm | 0.03089 | 0.03089 | 0.03089 | 0.0 | 3.47 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.08 Other | | 0.0699 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 259 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172841 -384.74764 -384.74764 -264.29596 74.174639 -17.115451 -849.94708 -384.74764 0 1172900 -384.75153 -384.75153 67.528266 95.26058 63.946226 43.377991 -384.75153 0 1173000 -384.75164 -384.75164 -0.2450555 -1.0775538 -2.4669759 2.8093632 -384.75164 0 1173100 -384.75165 -384.75165 0.46552944 0.9212679 -0.57690463 1.0522251 -384.75165 0 1173200 -384.75165 -384.75165 -0.093360745 0.073056761 -0.21722362 -0.13591537 -384.75165 0 1173257 -384.75165 -384.75165 0.038647171 0.023466327 0.10267368 -0.010198491 -384.75165 0 Loop time of 0.560847 on 1 procs for 416 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 = -384.747635555 -384.751645939 -384.751645939 Force two-norm initial, final = 0.690287 0.000101148 Force max component initial, final = 0.656393 7.92675e-05 Final line search alpha, max atom move = 1 7.92675e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42556 | 0.42556 | 0.42556 | 0.0 | 75.88 Neigh | 0.069909 | 0.069909 | 0.069909 | 0.0 | 12.46 Comm | 0.018613 | 0.018613 | 0.018613 | 0.0 | 3.32 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.01 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.10 Other | | 0.04613 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 120 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173257 -384.8137 -384.8137 -276.56991 55.959224 -16.618489 -869.05046 -384.8137 0 1173300 -384.81797 -384.81797 11.46275 -0.13326355 68.722508 -34.200994 -384.81797 0 1173400 -384.81811 -384.81811 -0.91342244 2.1778624 4.8542074 -9.772337 -384.81811 0 1173500 -384.81811 -384.81811 1.6457861 -5.2015613 1.7190391 8.4198803 -384.81811 0 1173600 -384.81812 -384.81812 0.19320045 1.0938335 -0.62432816 0.11009602 -384.81812 0 1173700 -384.81812 -384.81812 -0.20195209 -0.22393112 -0.023979235 -0.35794591 -384.81812 0 1173800 -384.81812 -384.81812 -0.21798192 -0.029652677 -0.11931024 -0.50498283 -384.81812 0 1173900 -384.81812 -384.81812 -0.064532963 -0.11297271 -0.098825418 0.018199242 -384.81812 0 1174000 -384.81812 -384.81812 0.010454592 0.020487595 -0.0096280829 0.020504265 -384.81812 0 1174100 -384.81812 -384.81812 8.8531856e-05 7.649168e-05 9.073865e-05 9.8365238e-05 -384.81812 0 1174200 -384.81812 -384.81812 2.3730453e-06 1.9964926e-06 2.545457e-06 2.5771864e-06 -384.81812 0 1174300 -384.81812 -384.81812 5.7031742e-10 -9.046318e-09 1.7843711e-08 -7.0864403e-09 -384.81812 0 1174363 -384.81812 -384.81812 -2.1921406e-09 -2.5774177e-09 1.0578556e-09 -5.0568596e-09 -384.81812 0 Loop time of 1.40734 on 1 procs for 1106 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 = -384.813698036 -384.818115916 -384.818115916 Force two-norm initial, final = 0.706769 8.43786e-12 Force max component initial, final = 0.670928 3.90479e-12 Final line search alpha, max atom move = 1 3.90479e-12 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1272 | 1.1272 | 1.1272 | 0.0 | 80.10 Neigh | 0.11477 | 0.11477 | 0.11477 | 0.0 | 8.16 Comm | 0.043782 | 0.043782 | 0.043782 | 0.0 | 3.11 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.0012743 | 0.0012743 | 0.0012743 | 0.0 | 0.09 Other | | 0.12 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 191 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174363 -384.88244 -384.88244 -273.0752 36.731726 -2.9943197 -852.963 -384.88244 0 1174400 -384.88671 -384.88671 69.604182 177.53434 -45.031429 76.309636 -384.88671 0 1174500 -384.88692 -384.88692 0.48613681 -1.1698225 1.519761 1.1084719 -384.88692 0 1174600 -384.88692 -384.88692 0.39126935 0.66761562 0.42033774 0.085854704 -384.88692 0 1174700 -384.88692 -384.88692 0.53580103 0.87287696 0.60084551 0.13368062 -384.88692 0 1174800 -384.88692 -384.88692 0.25358235 -0.057791171 0.14947647 0.66906174 -384.88692 0 1174900 -384.88692 -384.88692 0.18413922 0.32385575 -0.11121926 0.33978117 -384.88692 0 1175000 -384.88692 -384.88692 0.04694107 0.028871506 0.012213801 0.099737902 -384.88692 0 1175100 -384.88692 -384.88692 0.076634808 0.1105932 0.11849879 0.00081243472 -384.88692 0 1175200 -384.88692 -384.88692 0.035763267 0.0031884576 0.0306254 0.073475943 -384.88692 0 1175300 -384.88692 -384.88692 0.013162186 0.0070086394 0.030419812 0.002058107 -384.88692 0 1175400 -384.88692 -384.88692 0.0060215518 0.00022907079 0.0044211324 0.013414452 -384.88692 0 1175500 -384.88692 -384.88692 0.0014009089 0.0012619963 0.0017846637 0.0011560667 -384.88692 0 1175600 -384.88692 -384.88692 1.9402959e-05 2.297404e-05 1.9766543e-05 1.5468294e-05 -384.88692 0 1175700 -384.88692 -384.88692 5.7918251e-07 6.2959075e-07 5.9820565e-07 5.0975113e-07 -384.88692 0 1175800 -384.88692 -384.88692 -5.7949868e-09 1.9054481e-08 8.7533963e-09 -4.5192838e-08 -384.88692 0 1175897 -384.88692 -384.88692 9.4744737e-10 3.1490165e-09 1.5636422e-09 -1.8703166e-09 -384.88692 0 Loop time of 1.72473 on 1 procs for 1534 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 = -384.882442092 -384.886918279 -384.886918279 Force two-norm initial, final = 0.695038 4.16684e-12 Force max component initial, final = 0.658293 2.42906e-12 Final line search alpha, max atom move = 1 2.42906e-12 Iterations, force evaluations = 1534 3068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.485 | 1.485 | 1.485 | 0.0 | 86.10 Neigh | 0.035244 | 0.035244 | 0.035244 | 0.0 | 2.04 Comm | 0.049456 | 0.049456 | 0.049456 | 0.0 | 2.87 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.02 Modify | 0.0016782 | 0.0016782 | 0.0016782 | 0.0 | 0.10 Other | | 0.1531 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175897 -384.94989 -384.94989 -256.1347 8.4071957 19.581221 -796.3925 -384.94989 0 1175900 -384.9507 -384.9507 321.78955 -169.62833 -72.09721 1207.0942 -384.9507 0 1176000 -384.95395 -384.95395 -2.2693081 -4.3017995 -0.34313722 -2.1629875 -384.95395 0 1176100 -384.95396 -384.95396 -0.42763663 -0.82199521 -1.0352663 0.57435166 -384.95396 0 1176200 -384.95396 -384.95396 -0.45704091 -2.0750071 0.56028445 0.14359988 -384.95396 0 1176300 -384.95396 -384.95396 0.034778439 0.021633616 0.011556369 0.071145332 -384.95396 0 1176400 -384.95396 -384.95396 0.0016089061 0.0029461477 0.0031058076 -0.0012252371 -384.95396 0 1176500 -384.95396 -384.95396 7.2778816e-05 -3.7782414e-05 1.8982301e-05 0.00023713656 -384.95396 0 1176600 -384.95396 -384.95396 7.1954271e-07 5.0526304e-06 3.4855264e-06 -6.3795286e-06 -384.95396 0 1176647 -384.95396 -384.95396 -3.3050942e-09 3.1076504e-07 -1.5790594e-07 -1.6277438e-07 -384.95396 0 Loop time of 0.935421 on 1 procs for 750 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 = -384.949893132 -384.953964606 -384.953964606 Force two-norm initial, final = 0.650215 4.09191e-10 Force max component initial, final = 0.614444 2.39652e-10 Final line search alpha, max atom move = 1 2.39652e-10 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78988 | 0.78988 | 0.78988 | 0.0 | 84.44 Neigh | 0.033166 | 0.033166 | 0.033166 | 0.0 | 3.55 Comm | 0.027295 | 0.027295 | 0.027295 | 0.0 | 2.92 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.09 Other | | 0.08405 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 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 : 1176647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176647 -385.01119 -385.01119 -224.25804 -28.646564 53.64046 -697.76801 -385.01119 0 1176700 -385.01437 -385.01437 23.972795 -28.623802 43.016627 57.52556 -385.01437 0 1176800 -385.01448 -385.01448 -1.3575821 3.2730368 -4.8261047 -2.5196783 -385.01448 0 1176900 -385.01448 -385.01448 0.020689302 0.28284284 0.14704874 -0.36782368 -385.01448 0 1177000 -385.01448 -385.01448 -0.01425945 -0.026827894 0.24171919 -0.25766964 -385.01448 0 1177100 -385.01448 -385.01448 0.027272914 0.083426439 -0.022560838 0.020953142 -385.01448 0 1177200 -385.01448 -385.01448 0.01621076 0.035471896 0.053385779 -0.040225395 -385.01448 0 1177300 -385.01448 -385.01448 0.0069855034 0.018198401 0.016324556 -0.013566447 -385.01448 0 1177400 -385.01448 -385.01448 -0.017781944 -0.016131674 -0.01682835 -0.020385808 -385.01448 0 1177500 -385.01448 -385.01448 -0.00049768044 -0.00072129882 -0.00063408711 -0.00013765539 -385.01448 0 1177600 -385.01448 -385.01448 -0.00013079905 0.00021939725 0.001027011 -0.0016388055 -385.01448 0 1177659 -385.01448 -385.01448 5.4986624e-06 1.8631513e-05 -1.1600146e-05 9.4646206e-06 -385.01448 0 Loop time of 1.2848 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 = -385.011188506 -385.014479121 -385.014479121 Force two-norm initial, final = 0.572837 7.79116e-08 Force max component initial, final = 0.538204 1.77211e-08 Final line search alpha, max atom move = 1 1.77211e-08 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0716 | 1.0716 | 1.0716 | 0.0 | 83.41 Neigh | 0.058588 | 0.058588 | 0.058588 | 0.0 | 4.56 Comm | 0.038442 | 0.038442 | 0.038442 | 0.0 | 2.99 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.0011947 | 0.0011947 | 0.0011947 | 0.0 | 0.09 Other | | 0.1147 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177659 -385.06153 -385.06153 -175.91555 -74.095965 94.783814 -548.43451 -385.06153 0 1177700 -385.06356 -385.06356 -2.3515491 7.6924321 -9.3227706 -5.4243089 -385.06356 0 1177800 -385.06367 -385.06367 -5.6717735 -2.606754 -7.7402778 -6.6682886 -385.06367 0 1177900 -385.06367 -385.06367 -0.031074211 0.27118087 -0.26020215 -0.10420135 -385.06367 0 1178000 -385.06367 -385.06367 -0.22486378 -0.10232262 -0.17878116 -0.39348756 -385.06367 0 1178100 -385.06367 -385.06367 0.04336999 -0.15909545 0.080493373 0.20871205 -385.06367 0 1178200 -385.06367 -385.06367 -0.016141334 -0.10660284 0.011712922 0.046465917 -385.06367 0 1178300 -385.06367 -385.06367 0.010352925 -0.011350157 0.029857743 0.012551189 -385.06367 0 1178400 -385.06367 -385.06367 0.004104855 0.0033802093 0.0081734192 0.00076093658 -385.06367 0 1178500 -385.06367 -385.06367 0.001591189 -0.0054988203 -0.002533042 0.012805429 -385.06367 0 1178600 -385.06367 -385.06367 0.0014007999 0.00013882544 0.0043582832 -0.00029470876 -385.06367 0 1178700 -385.06367 -385.06367 0.00016142582 0.00010189412 0.0004218495 -3.9466154e-05 -385.06367 0 1178800 -385.06367 -385.06367 -5.9611871e-09 -1.639385e-07 -1.9085283e-07 3.3690777e-07 -385.06367 0 1178900 -385.06367 -385.06367 8.0030385e-10 5.2348673e-09 -4.0774369e-09 1.2434811e-09 -385.06367 0 1178936 -385.06367 -385.06367 1.0327126e-10 -5.8315552e-10 8.3388127e-10 5.9088035e-11 -385.06367 0 Loop time of 1.60449 on 1 procs for 1277 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 = -385.061534424 -385.063666098 -385.063666098 Force two-norm initial, final = 0.459469 1.47028e-12 Force max component initial, final = 0.422921 6.42834e-13 Final line search alpha, max atom move = 1 6.42834e-13 Iterations, force evaluations = 1277 2554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3771 | 1.3771 | 1.3771 | 0.0 | 85.83 Neigh | 0.030808 | 0.030808 | 0.030808 | 0.0 | 1.92 Comm | 0.04582 | 0.04582 | 0.04582 | 0.0 | 2.86 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.02 Modify | 0.0015316 | 0.0015316 | 0.0015316 | 0.0 | 0.10 Other | | 0.1489 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22474 ave 22474 max 22474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22474 Ave neighs/atom = 193.741 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178936 -385.0967 -385.0967 -114.73475 -122.53584 138.97912 -360.64754 -385.0967 0 1179000 -385.09768 -385.09768 5.9170049 -27.365293 4.3408278 40.77548 -385.09768 0 1179100 -385.0977 -385.0977 -1.8502134 -4.0887432 -0.062529429 -1.3993675 -385.0977 0 1179200 -385.0977 -385.0977 -0.035800134 -0.048490856 0.077651046 -0.13656059 -385.0977 0 1179300 -385.0977 -385.0977 0.0061963329 -0.0020511246 0.016073588 0.004566535 -385.0977 0 1179400 -385.0977 -385.0977 0.014709516 0.0093797689 0.019994275 0.014754503 -385.0977 0 1179500 -385.0977 -385.0977 0.002018941 0.0015697179 0.0017181012 0.0027690038 -385.0977 0 1179600 -385.0977 -385.0977 0.00016313571 1.4133529e-05 -0.00014328951 0.00061856312 -385.0977 0 1179700 -385.0977 -385.0977 3.0407568e-05 2.5081267e-05 2.1169003e-05 4.4972435e-05 -385.0977 0 1179800 -385.0977 -385.0977 5.8035847e-10 2.7768447e-09 2.3550968e-09 -3.3908661e-09 -385.0977 0 1179803 -385.0977 -385.0977 1.7253412e-08 1.6856266e-08 1.3795624e-08 2.1108348e-08 -385.0977 0 Loop time of 1.14515 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.096697286 -385.097696686 -385.097696686 Force two-norm initial, final = 0.330149 2.64922e-11 Force max component initial, final = 0.27806 1.62769e-11 Final line search alpha, max atom move = 1 1.62769e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96216 | 0.96216 | 0.96216 | 0.0 | 84.02 Neigh | 0.04345 | 0.04345 | 0.04345 | 0.0 | 3.79 Comm | 0.033717 | 0.033717 | 0.033717 | 0.0 | 2.94 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.09 Other | | 0.1045 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179803 -385.1145 -385.1145 -49.342823 -168.7299 178.48446 -157.78303 -385.1145 0 1179900 -385.11476 -385.11476 3.6657119 4.1332528 -1.6218881 8.4857711 -385.11476 0 1180000 -385.11476 -385.11476 -0.33328833 -0.17652446 0.13719822 -0.96053876 -385.11476 0 1180100 -385.11476 -385.11476 0.0066771663 0.0071847902 0.0050004434 0.0078462654 -385.11476 0 1180200 -385.11476 -385.11476 0.00055707671 -0.00079607581 -0.0016292207 0.0040965267 -385.11476 0 Loop time of 0.528231 on 1 procs for 397 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 = -385.114504843 -385.114756842 -385.114756842 Force two-norm initial, final = 0.231272 3.4662e-06 Force max component initial, final = 0.137597 3.15827e-06 Final line search alpha, max atom move = 1 3.15827e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4456 | 0.4456 | 0.4456 | 0.0 | 84.36 Neigh | 0.017747 | 0.017747 | 0.017747 | 0.0 | 3.36 Comm | 0.015453 | 0.015453 | 0.015453 | 0.0 | 2.93 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.09 Other | | 0.04889 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22474 ave 22474 max 22474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22474 Ave neighs/atom = 193.741 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180200 -385.11556 -385.11556 10.603378 -206.14742 207.43116 30.526395 -385.11556 0 1180300 -385.11562 -385.11562 -0.51277601 -0.54161632 -0.93144506 -0.065266651 -385.11562 0 1180400 -385.11562 -385.11562 -0.28418231 -0.1112361 -0.28942787 -0.45188296 -385.11562 0 1180500 -385.11562 -385.11562 -0.20041638 -0.21795593 -0.046286491 -0.33700673 -385.11562 0 1180600 -385.11562 -385.11562 -0.092328236 -0.031851193 -0.14911805 -0.096015461 -385.11562 0 1180700 -385.11562 -385.11562 -0.083033284 -0.0038381144 -0.10339155 -0.14187019 -385.11562 0 1180800 -385.11562 -385.11562 -0.019203481 -0.029276727 -0.025599038 -0.0027346774 -385.11562 0 1180900 -385.11562 -385.11562 -0.0094828873 -0.0030335426 -0.0062811649 -0.019133954 -385.11562 0 1181000 -385.11562 -385.11562 4.5962527e-05 0.00027450829 9.1651716e-05 -0.00022827243 -385.11562 0 1181100 -385.11562 -385.11562 7.8924167e-08 1.686977e-06 -1.5344178e-06 8.4213297e-08 -385.11562 0 1181171 -385.11562 -385.11562 4.3568949e-08 1.3003116e-07 4.6273075e-08 -4.5597389e-08 -385.11562 0 Loop time of 1.21286 on 1 procs for 971 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 = -385.115562053 -385.115618474 -385.115618474 Force two-norm initial, final = 0.22702 1.13475e-10 Force max component initial, final = 0.159905 1.00267e-10 Final line search alpha, max atom move = 1 1.00267e-10 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0574 | 1.0574 | 1.0574 | 0.0 | 87.18 Neigh | 0.0053866 | 0.0053866 | 0.0053866 | 0.0 | 0.44 Comm | 0.034349 | 0.034349 | 0.034349 | 0.0 | 2.83 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.10 Other | | 0.1144 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22482 ave 22482 max 22482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22482 Ave neighs/atom = 193.81 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 : 1181171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181171 -385.1029 -385.1029 53.88553 -235.20184 220.85401 176.00442 -385.1029 0 1181200 -385.10312 -385.10312 1.681624 0.68294069 6.7767362 -2.4148047 -385.10312 0 1181300 -385.10313 -385.10313 -0.17425822 0.10652096 -0.39247291 -0.23682272 -385.10313 0 1181400 -385.10313 -385.10313 0.058583148 0.06186942 0.055404723 0.058475301 -385.10313 0 1181500 -385.10313 -385.10313 0.019015497 0.025749147 0.018523672 0.012773672 -385.10313 0 1181600 -385.10313 -385.10313 3.5867396e-05 -3.0500349e-05 0.00011649583 2.1606708e-05 -385.10313 0 1181700 -385.10313 -385.10313 1.0834184e-08 -8.0481838e-10 3.1417536e-08 1.8898342e-09 -385.10313 0 1181800 -385.10313 -385.10313 2.0024648e-09 -1.1941622e-09 1.3206682e-08 -6.0051251e-09 -385.10313 0 1181855 -385.10313 -385.10313 7.5419255e-09 1.8739265e-08 1.1842999e-08 -7.956488e-09 -385.10313 0 Loop time of 0.862992 on 1 procs for 684 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.102898867 -385.10313273 -385.10313273 Force two-norm initial, final = 0.287083 2.1495e-11 Force max component initial, final = 0.181314 1.44513e-11 Final line search alpha, max atom move = 1 1.44513e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74863 | 0.74863 | 0.74863 | 0.0 | 86.75 Neigh | 0.007993 | 0.007993 | 0.007993 | 0.0 | 0.93 Comm | 0.024577 | 0.024577 | 0.024577 | 0.0 | 2.85 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.09 Other | | 0.08084 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22494 ave 22494 max 22494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22494 Ave neighs/atom = 193.914 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 : 1181855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181855 -385.08066 -385.08066 74.743315 -250.66323 217.89216 257.00101 -385.08066 0 1181900 -385.08114 -385.08114 5.6563774 20.977928 -10.025145 6.0163494 -385.08114 0 1182000 -385.08115 -385.08115 -0.29823845 1.3686381 -2.1058434 -0.1575101 -385.08115 0 1182100 -385.08115 -385.08115 -0.11129686 -0.85661114 0.035415167 0.48730539 -385.08115 0 1182200 -385.08115 -385.08115 -0.077511088 0.27403828 -0.19451247 -0.31205908 -385.08115 0 1182300 -385.08115 -385.08115 -8.6846042e-05 -0.013206866 0.11368015 -0.10073383 -385.08115 0 1182400 -385.08115 -385.08115 -4.1690965e-05 -0.00041094514 -0.00010462283 0.00039049508 -385.08115 0 1182464 -385.08115 -385.08115 0.00011146821 0.0001129075 8.5116407e-05 0.00013638071 -385.08115 0 Loop time of 0.780246 on 1 procs for 609 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 = -385.080659499 -385.081154824 -385.081154824 Force two-norm initial, final = 0.332023 1.81978e-07 Force max component initial, final = 0.198129 1.0513e-07 Final line search alpha, max atom move = 1 1.0513e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66583 | 0.66583 | 0.66583 | 0.0 | 85.34 Neigh | 0.01946 | 0.01946 | 0.01946 | 0.0 | 2.49 Comm | 0.022452 | 0.022452 | 0.022452 | 0.0 | 2.88 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.09 Other | | 0.07168 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22490 ave 22490 max 22490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22490 Ave neighs/atom = 193.879 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 : 1182464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182464 -385.05297 -385.05297 86.121594 -239.16312 203.03456 294.49334 -385.05297 0 1182500 -385.05362 -385.05362 6.6038934 7.6656515 5.6127719 6.5332569 -385.05362 0 1182600 -385.05363 -385.05363 -4.0884075 0.60023818 -7.4241662 -5.4412945 -385.05363 0 1182700 -385.05363 -385.05363 -0.65868774 -0.31336073 -0.95652396 -0.70617853 -385.05363 0 1182800 -385.05363 -385.05363 -0.043422516 -0.33125466 0.075129573 0.12585754 -385.05363 0 1182900 -385.05363 -385.05363 -0.0037811144 0.0096600063 -0.035097414 0.014094065 -385.05363 0 1183000 -385.05363 -385.05363 -0.00015129606 0.0007902929 -0.0001238075 -0.0011203736 -385.05363 0 1183100 -385.05363 -385.05363 -0.0013797448 -0.0020717817 -0.00094441336 -0.0011230394 -385.05363 0 1183130 -385.05363 -385.05363 -1.4920798e-05 -4.7510237e-05 -0.00012267962 0.00012542747 -385.05363 0 Loop time of 0.844505 on 1 procs for 666 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 = -385.052971314 -385.053634886 -385.053634886 Force two-norm initial, final = 0.343383 2.09595e-07 Force max component initial, final = 0.22705 9.66931e-08 Final line search alpha, max atom move = 1 9.66931e-08 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72307 | 0.72307 | 0.72307 | 0.0 | 85.62 Neigh | 0.018597 | 0.018597 | 0.018597 | 0.0 | 2.20 Comm | 0.024177 | 0.024177 | 0.024177 | 0.0 | 2.86 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.09 Other | | 0.07771 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183130 -385.02339 -385.02339 103.40581 -185.11765 181.00957 314.3255 -385.02339 0 1183200 -385.02409 -385.02409 -13.514778 -19.442595 -10.64658 -10.455159 -385.02409 0 1183300 -385.0241 -385.0241 6.5057561 4.8284864 5.2185103 9.4702718 -385.0241 0 1183400 -385.0241 -385.0241 0.12851026 -0.23066521 0.26104693 0.35514907 -385.0241 0 1183500 -385.0241 -385.0241 0.0088530405 -0.0030238458 0.00088889892 0.028694068 -385.0241 0 1183600 -385.0241 -385.0241 -0.044517632 -0.02938916 -0.0082675578 -0.095896176 -385.0241 0 1183700 -385.0241 -385.0241 -0.00051259626 -0.0011581601 -0.0016154684 0.0012358397 -385.0241 0 1183800 -385.0241 -385.0241 6.1890484e-05 -0.00079763618 0.00023588012 0.00074742752 -385.0241 0 1183900 -385.0241 -385.0241 -4.0156803e-09 -8.6534714e-07 5.0509972e-07 3.4820038e-07 -385.0241 0 1183903 -385.0241 -385.0241 1.6569878e-06 1.6193846e-06 -2.2363127e-06 5.5878914e-06 -385.0241 0 Loop time of 0.992204 on 1 procs for 773 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 = -385.023385656 -385.024100012 -385.024100012 Force two-norm initial, final = 0.327812 4.82665e-09 Force max component initial, final = 0.242362 4.30821e-09 Final line search alpha, max atom move = 1 4.30821e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82485 | 0.82485 | 0.82485 | 0.0 | 83.13 Neigh | 0.048352 | 0.048352 | 0.048352 | 0.0 | 4.87 Comm | 0.029597 | 0.029597 | 0.029597 | 0.0 | 2.98 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.09 Other | | 0.08828 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 Neighbor list builds = 80 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183903 -384.99484 -384.99484 122.87282 -96.418457 153.04983 311.98708 -384.99484 0 1184000 -384.99547 -384.99547 -0.10116931 3.4240444 2.6236463 -6.3511985 -384.99547 0 1184100 -384.99547 -384.99547 0.020414593 -0.25661483 -0.026683263 0.34454187 -384.99547 0 1184200 -384.99547 -384.99547 -0.22469963 0.138991 -0.026224386 -0.78686551 -384.99547 0 1184300 -384.99547 -384.99547 0.0045803365 0.023902116 -0.026631503 0.016470396 -384.99547 0 1184400 -384.99547 -384.99547 0.0033221825 0.010335302 0.0075004665 -0.0078692207 -384.99547 0 1184500 -384.99547 -384.99547 -2.4720944e-05 8.8174118e-06 -4.9765446e-05 -3.3214797e-05 -384.99547 0 1184522 -384.99547 -384.99547 4.1981524e-07 7.1188617e-05 -1.3731918e-05 -5.6197253e-05 -384.99547 0 Loop time of 0.765085 on 1 procs for 619 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 = -384.994838608 -384.995472829 -384.995472829 Force two-norm initial, final = 0.291883 9.68954e-08 Force max component initial, final = 0.240586 5.49103e-08 Final line search alpha, max atom move = 1 5.49103e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65045 | 0.65045 | 0.65045 | 0.0 | 85.02 Neigh | 0.021318 | 0.021318 | 0.021318 | 0.0 | 2.79 Comm | 0.022371 | 0.022371 | 0.022371 | 0.0 | 2.92 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.12 Other | | 0.06993 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 1184522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184522 -384.9697 -384.9697 137.71343 -9.3131257 123.42097 299.03244 -384.9697 0 1184600 -384.97021 -384.97021 -4.0753819 4.8665984 -14.190231 -2.9025136 -384.97021 0 1184700 -384.97022 -384.97022 -0.46461155 -0.14334146 -0.40327352 -0.84721966 -384.97022 0 1184800 -384.97022 -384.97022 0.0091993956 0.18119312 0.057829684 -0.21142462 -384.97022 0 1184900 -384.97022 -384.97022 -0.011749085 -0.010283714 -0.016460347 -0.0085031951 -384.97022 0 1185000 -384.97022 -384.97022 0.0015016037 0.0016107875 0.0058865717 -0.0029925481 -384.97022 0 1185100 -384.97022 -384.97022 1.7708204e-06 1.1103365e-05 -1.6573237e-05 1.0782333e-05 -384.97022 0 1185200 -384.97022 -384.97022 4.0778443e-08 5.5591358e-07 -3.7239867e-07 -6.1179583e-08 -384.97022 0 1185292 -384.97022 -384.97022 -7.7262695e-08 -7.925108e-08 -8.6455956e-08 -6.6081049e-08 -384.97022 0 Loop time of 0.9514 on 1 procs for 770 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 = -384.969701523 -384.970217034 -384.970217034 Force two-norm initial, final = 0.261411 1.04115e-10 Force max component initial, final = 0.230622 6.66846e-11 Final line search alpha, max atom move = 1 6.66846e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81307 | 0.81307 | 0.81307 | 0.0 | 85.46 Neigh | 0.022614 | 0.022614 | 0.022614 | 0.0 | 2.38 Comm | 0.02755 | 0.02755 | 0.02755 | 0.0 | 2.90 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.09 Other | | 0.08713 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 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 : 1185292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185292 -384.95021 -384.95021 128.43942 42.104807 87.740525 255.47292 -384.95021 0 1185300 -384.95045 -384.95045 0.55939986 -57.456289 102.53844 -43.403951 -384.95045 0 1185400 -384.95054 -384.95054 -3.7444022 -2.7648364 -4.2860144 -4.1823559 -384.95054 0 1185500 -384.95054 -384.95054 0.0018792452 -0.088247986 -0.058189056 0.15207478 -384.95054 0 1185600 -384.95054 -384.95054 0.059463951 0.061360111 0.095070774 0.021960967 -384.95054 0 1185700 -384.95054 -384.95054 0.0016710851 0.011096438 -0.042031349 0.035948167 -384.95054 0 1185800 -384.95054 -384.95054 -1.1219897e-05 -0.0002055634 -0.00016096635 0.00033287006 -384.95054 0 1185871 -384.95054 -384.95054 2.5045394e-05 3.6522108e-05 2.5885057e-05 1.2729019e-05 -384.95054 0 Loop time of 0.759962 on 1 procs for 579 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 = -384.950211936 -384.950541653 -384.950541653 Force two-norm initial, final = 0.219032 3.8808e-08 Force max component initial, final = 0.197054 2.81739e-08 Final line search alpha, max atom move = 1 2.81739e-08 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64546 | 0.64546 | 0.64546 | 0.0 | 84.93 Neigh | 0.020446 | 0.020446 | 0.020446 | 0.0 | 2.69 Comm | 0.022321 | 0.022321 | 0.022321 | 0.0 | 2.94 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.09 Other | | 0.07089 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 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 : 1185871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185871 -384.93815 -384.93815 90.8035 49.974364 46.154062 176.28207 -384.93815 0 1185900 -384.93827 -384.93827 -12.645952 -15.365925 -12.966089 -9.6058431 -384.93827 0 1186000 -384.93828 -384.93828 -0.76073817 -1.5535836 0.11743338 -0.84606423 -384.93828 0 1186100 -384.93828 -384.93828 0.20174823 0.24256403 0.079462216 0.28321846 -384.93828 0 1186200 -384.93828 -384.93828 0.015874388 0.042732388 0.0068322141 -0.0019414381 -384.93828 0 1186278 -384.93828 -384.93828 0.012301238 0.011267404 -0.0050174418 0.030653753 -384.93828 0 Loop time of 0.488473 on 1 procs for 407 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 = -384.938151168 -384.938279049 -384.938279049 Force two-norm initial, final = 0.149756 2.56063e-05 Force max component initial, final = 0.135989 2.36472e-05 Final line search alpha, max atom move = 1 2.36472e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41787 | 0.41787 | 0.41787 | 0.0 | 85.55 Neigh | 0.010429 | 0.010429 | 0.010429 | 0.0 | 2.13 Comm | 0.014411 | 0.014411 | 0.014411 | 0.0 | 2.95 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.10 Other | | 0.04521 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 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 : 1186278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186278 -384.93443 -384.93443 31.794802 24.986388 -0.056882589 70.4549 -384.93443 0 1186300 -384.93444 -384.93444 -0.86868696 1.0403735 -3.673311 0.026876623 -384.93444 0 1186400 -384.93445 -384.93445 -3.9315339 -2.1065035 -7.4564407 -2.2316573 -384.93445 0 1186500 -384.93445 -384.93445 -0.01139908 -0.0095381474 -0.0045535106 -0.020105583 -384.93445 0 1186600 -384.93445 -384.93445 -5.6604472e-05 -0.00035111778 -0.00033713236 0.00051843673 -384.93445 0 1186700 -384.93445 -384.93445 -2.6055828e-05 -8.5219092e-06 -4.4389496e-05 -2.5256079e-05 -384.93445 0 1186794 -384.93445 -384.93445 -5.0001073e-10 -8.6124701e-09 1.7524751e-09 5.3599628e-09 -384.93445 0 Loop time of 0.639533 on 1 procs for 516 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 = -384.934428744 -384.934445652 -384.934445652 Force two-norm initial, final = 0.0585433 1.47025e-11 Force max component initial, final = 0.0543561 6.64465e-12 Final line search alpha, max atom move = 1 6.64465e-12 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55416 | 0.55416 | 0.55416 | 0.0 | 86.65 Neigh | 0.0062473 | 0.0062473 | 0.0062473 | 0.0 | 0.98 Comm | 0.018389 | 0.018389 | 0.018389 | 0.0 | 2.88 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.10 Other | | 0.06 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 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 : 1186794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186794 -384.93885 -384.93885 -33.309741 -9.1350003 -45.002053 -45.79217 -384.93885 0 1186800 -384.93889 -384.93889 16.967834 25.685271 23.905928 1.3123037 -384.93889 0 1186900 -384.9389 -384.9389 -0.42653984 -0.61165825 -0.65566796 -0.0122933 -384.9389 0 1187000 -384.9389 -384.9389 0.44156965 0.045409433 0.40379023 0.87550927 -384.9389 0 1187100 -384.9389 -384.9389 -0.46253091 -0.49175167 -0.36735973 -0.52848134 -384.9389 0 1187200 -384.9389 -384.9389 0.10721133 0.0084783431 0.18591452 0.12724114 -384.9389 0 1187300 -384.9389 -384.9389 0.047566556 0.073178588 0.0025901343 0.066930945 -384.9389 0 1187400 -384.9389 -384.9389 0.0035682591 0.002176745 0.0081016948 0.00042633755 -384.9389 0 1187490 -384.9389 -384.9389 0.0083499987 0.0037365907 0.016116155 0.0051972502 -384.9389 0 Loop time of 0.876413 on 1 procs for 696 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.938848723 -384.938901907 -384.938901907 Force two-norm initial, final = 0.0574794 1.39177e-05 Force max component initial, final = 0.0353299 1.24338e-05 Final line search alpha, max atom move = 1 1.24338e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75879 | 0.75879 | 0.75879 | 0.0 | 86.58 Neigh | 0.0080953 | 0.0080953 | 0.0080953 | 0.0 | 0.92 Comm | 0.02527 | 0.02527 | 0.02527 | 0.0 | 2.88 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.10 Other | | 0.08322 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 1187490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187490 -384.95034 -384.95034 -92.749308 -24.316272 -86.464832 -167.46682 -384.95034 0 1187500 -384.95053 -384.95053 27.507821 87.202068 59.570718 -64.249322 -384.95053 0 1187600 -384.95058 -384.95058 -0.21978514 1.5007823 0.65333491 -2.8134726 -384.95058 0 1187700 -384.95058 -384.95058 0.054147372 0.59686951 -0.25142847 -0.18299892 -384.95058 0 1187800 -384.95058 -384.95058 0.052885708 0.085033117 0.2265279 -0.1529039 -384.95058 0 1187900 -384.95058 -384.95058 0.00052964563 0.0019507073 -0.0005979294 0.000236159 -384.95058 0 1188000 -384.95058 -384.95058 -3.205561e-05 8.2870287e-05 -5.7808356e-05 -0.00012122876 -384.95058 0 1188100 -384.95058 -384.95058 -1.6761229e-05 -5.690611e-06 -1.5559319e-05 -2.9033759e-05 -384.95058 0 1188200 -384.95058 -384.95058 -2.5474779e-07 -1.3729725e-06 9.0629487e-07 -2.9756579e-07 -384.95058 0 1188299 -384.95058 -384.95058 1.2749575e-09 5.5114652e-09 -4.6080282e-10 -1.2257899e-09 -384.95058 0 Loop time of 1.02782 on 1 procs for 809 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 = -384.950339373 -384.950581975 -384.950581975 Force two-norm initial, final = 0.156428 6.89775e-12 Force max component initial, final = 0.129201 4.25165e-12 Final line search alpha, max atom move = 1 4.25165e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86985 | 0.86985 | 0.86985 | 0.0 | 84.63 Neigh | 0.03136 | 0.03136 | 0.03136 | 0.0 | 3.05 Comm | 0.030496 | 0.030496 | 0.030496 | 0.0 | 2.97 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.10 Other | | 0.09493 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 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 : 1188299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188299 -384.96761 -384.96761 -130.96645 -0.56332621 -121.35862 -270.97739 -384.96761 0 1188300 -384.96763 -384.96763 66.958699 140.03113 63.954839 -3.1098759 -384.96763 0 1188400 -384.96813 -384.96813 1.7015339 5.8547954 3.5677065 -4.3179003 -384.96813 0 1188500 -384.96813 -384.96813 0.97021318 2.513646 1.8082572 -1.4112636 -384.96813 0 1188600 -384.96813 -384.96813 -0.63150864 -1.8295684 -1.2517116 1.1867541 -384.96813 0 1188700 -384.96813 -384.96813 -0.00046126841 0.0048859723 -0.0095192679 0.0032494904 -384.96813 0 1188800 -384.96813 -384.96813 -0.00040025389 0.0040224924 0.001269444 -0.006492698 -384.96813 0 1188900 -384.96813 -384.96813 -3.7328558e-05 6.522784e-05 -0.00080670781 0.0006294943 -384.96813 0 Loop time of 0.801315 on 1 procs for 601 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 = -384.967606897 -384.968134142 -384.968134142 Force two-norm initial, final = 0.240848 9.9762e-07 Force max component initial, final = 0.209037 6.22232e-07 Final line search alpha, max atom move = 1 6.22232e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64486 | 0.64486 | 0.64486 | 0.0 | 80.48 Neigh | 0.059691 | 0.059691 | 0.059691 | 0.0 | 7.45 Comm | 0.024937 | 0.024937 | 0.024937 | 0.0 | 3.11 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.09 Other | | 0.07099 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188900 -384.9894 -384.9894 -150.53767 58.292732 -154.8479 -355.05785 -384.9894 0 1189000 -384.99018 -384.99018 0.040964026 -1.4582601 1.3341558 0.24699638 -384.99018 0 1189100 -384.99019 -384.99019 -0.060221313 -0.73888569 0.34051668 0.21770507 -384.99019 0 1189200 -384.99019 -384.99019 0.33210119 -0.56073598 0.22979238 1.3272472 -384.99019 0 1189300 -384.99019 -384.99019 -0.14476951 -0.14859307 -0.071303377 -0.21441207 -384.99019 0 1189373 -384.99019 -384.99019 0.00026818491 1.6637475e-05 0.0017970179 -0.0010091007 -384.99019 0 Loop time of 0.600723 on 1 procs for 473 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 = -384.989395608 -384.990190618 -384.990190618 Force two-norm initial, final = 0.315131 1.81875e-06 Force max component initial, final = 0.273858 1.38589e-06 Final line search alpha, max atom move = 1 1.38589e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4943 | 0.4943 | 0.4943 | 0.0 | 82.28 Neigh | 0.033578 | 0.033578 | 0.033578 | 0.0 | 5.59 Comm | 0.018269 | 0.018269 | 0.018269 | 0.0 | 3.04 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.09 Other | | 0.05394 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 Neighbor list builds = 58 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 : 1189373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189373 -385.01405 -385.01405 -145.83673 130.4502 -182.64083 -385.31956 -385.01405 0 1189400 -385.01485 -385.01485 14.889728 43.795199 13.248152 -12.374165 -385.01485 0 1189500 -385.01498 -385.01498 -3.7246046 -0.4172867 -5.4906023 -5.2659249 -385.01498 0 1189600 -385.01499 -385.01499 -1.2735803 -0.56014586 -2.2415887 -1.0190064 -385.01499 0 1189700 -385.01499 -385.01499 -1.4083864 -1.5820856 -0.62423166 -2.0188419 -385.01499 0 1189748 -385.01499 -385.01499 0.017196594 0.022755468 0.015844444 0.01298987 -385.01499 0 Loop time of 0.513153 on 1 procs for 375 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 = -385.014051275 -385.014985846 -385.014985846 Force two-norm initial, final = 0.356349 8.36823e-05 Force max component initial, final = 0.297149 1.75416e-05 Final line search alpha, max atom move = 1 1.75416e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40144 | 0.40144 | 0.40144 | 0.0 | 78.23 Neigh | 0.050165 | 0.050165 | 0.050165 | 0.0 | 9.78 Comm | 0.016687 | 0.016687 | 0.016687 | 0.0 | 3.25 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.09 Other | | 0.04433 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 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 : 1189748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189748 -385.03884 -385.03884 -128.33676 190.16464 -205.64667 -369.52824 -385.03884 0 1189800 -385.03968 -385.03968 0.747139 13.482913 10.469857 -21.711353 -385.03968 0 1189900 -385.03972 -385.03972 1.0248326 -0.3416454 -0.55467913 3.9708223 -385.03972 0 1190000 -385.03972 -385.03972 1.1943566 0.25161876 2.50856 0.82289093 -385.03972 0 1190100 -385.03972 -385.03972 0.0053748362 -0.035345048 0.026089958 0.025379599 -385.03972 0 1190200 -385.03972 -385.03972 0.00081255466 0.00065235953 0.0016136059 0.00017169851 -385.03972 0 1190220 -385.03972 -385.03972 0.00026250648 0.000415246 0.00068173735 -0.00030946389 -385.03972 0 Loop time of 0.624811 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 = -385.038843355 -385.039719726 -385.039719726 Force two-norm initial, final = 0.368492 7.75071e-07 Force max component initial, final = 0.284919 5.25649e-07 Final line search alpha, max atom move = 1 5.25649e-07 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50387 | 0.50387 | 0.50387 | 0.0 | 80.64 Neigh | 0.045473 | 0.045473 | 0.045473 | 0.0 | 7.28 Comm | 0.019616 | 0.019616 | 0.019616 | 0.0 | 3.14 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.09 Other | | 0.05519 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190220 -385.05971 -385.05971 -94.603634 227.3627 -221.23229 -289.94131 -385.05971 0 1190300 -385.06027 -385.06027 1.8604698 4.4809552 -3.4982172 4.5986715 -385.06027 0 1190400 -385.06027 -385.06027 0.48770437 1.2980165 -0.25377145 0.4188681 -385.06027 0 1190500 -385.06027 -385.06027 0.53118634 0.57704316 0.69693451 0.31958137 -385.06027 0 1190565 -385.06027 -385.06027 -0.071536125 -0.095237478 -0.087118688 -0.03225221 -385.06027 0 Loop time of 0.441835 on 1 procs for 345 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 = -385.059705851 -385.060273681 -385.060273681 Force two-norm initial, final = 0.338975 0.00011504 Force max component initial, final = 0.22352 7.33868e-05 Final line search alpha, max atom move = 1 7.33868e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36396 | 0.36396 | 0.36396 | 0.0 | 82.38 Neigh | 0.023778 | 0.023778 | 0.023778 | 0.0 | 5.38 Comm | 0.013466 | 0.013466 | 0.013466 | 0.0 | 3.05 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.09 Other | | 0.04014 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 1190565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190565 -385.07166 -385.07166 -40.261937 244.0604 -222.35752 -142.48869 -385.07166 0 1190600 -385.07186 -385.07186 -2.4330615 -5.9684677 1.8029791 -3.1336959 -385.07186 0 1190700 -385.07187 -385.07187 0.59975497 1.310637 0.65027589 -0.16164802 -385.07187 0 1190800 -385.07187 -385.07187 0.26055716 0.35867945 0.11433939 0.30865264 -385.07187 0 1190900 -385.07187 -385.07187 0.43823349 0.82300834 0.21275109 0.27894102 -385.07187 0 1191000 -385.07187 -385.07187 -0.018352902 -0.021070359 -0.023792094 -0.010196251 -385.07187 0 1191100 -385.07187 -385.07187 -0.00051484698 -4.5915171e-05 -0.00043104642 -0.0010675793 -385.07187 0 1191200 -385.07187 -385.07187 6.3648936e-05 0.00016350065 9.921812e-05 -7.1771966e-05 -385.07187 0 1191300 -385.07187 -385.07187 9.3109247e-06 9.2917603e-06 9.1240271e-06 9.5169866e-06 -385.07187 0 1191354 -385.07187 -385.07187 -2.5648193e-08 -2.6509328e-08 -2.9759608e-08 -2.0675644e-08 -385.07187 0 Loop time of 0.960902 on 1 procs for 789 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 = -385.071660116 -385.071870885 -385.071870885 Force two-norm initial, final = 0.279975 5.93984e-11 Force max component initial, final = 0.188127 2.29444e-11 Final line search alpha, max atom move = 1 2.29444e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82972 | 0.82972 | 0.82972 | 0.0 | 86.35 Neigh | 0.010917 | 0.010917 | 0.010917 | 0.0 | 1.14 Comm | 0.027864 | 0.027864 | 0.027864 | 0.0 | 2.90 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.10 Other | | 0.09132 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191354 -385.07011 -385.07011 29.805852 240.60634 -208.05971 56.870922 -385.07011 0 1191400 -385.07019 -385.07019 -0.93715991 -0.57785276 -0.58607131 -1.6475557 -385.07019 0 1191500 -385.0702 -385.0702 0.047739309 0.41357825 -0.37551244 0.10515212 -385.0702 0 1191600 -385.0702 -385.0702 0.25127343 0.65714876 -0.049500422 0.14617195 -385.0702 0 1191700 -385.0702 -385.0702 0.047525823 -0.0051995688 0.079974096 0.067802941 -385.0702 0 1191800 -385.0702 -385.0702 0.0016693676 0.018922194 -0.027445488 0.013531397 -385.0702 0 1191809 -385.0702 -385.0702 -0.00078625864 -0.00034167633 -0.0046729718 0.0026558722 -385.0702 0 Loop time of 0.5703 on 1 procs for 455 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 = -385.070108021 -385.070196815 -385.070196815 Force two-norm initial, final = 0.249743 4.25125e-06 Force max component initial, final = 0.185454 3.60296e-06 Final line search alpha, max atom move = 1 3.60296e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49662 | 0.49662 | 0.49662 | 0.0 | 87.08 Neigh | 0.001327 | 0.001327 | 0.001327 | 0.0 | 0.23 Comm | 0.016344 | 0.016344 | 0.016344 | 0.0 | 2.87 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.09 Other | | 0.05535 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191809 -385.0522 -385.0522 110.41675 217.64105 -176.99993 290.60913 -385.0522 0 1191900 -385.05274 -385.05274 2.3668001 -8.0749312 20.175674 -5.0003427 -385.05274 0 1192000 -385.05274 -385.05274 -0.52353874 -0.4777162 -0.52299195 -0.56990806 -385.05274 0 1192100 -385.05274 -385.05274 0.10114265 0.088575196 0.070194121 0.14465864 -385.05274 0 1192200 -385.05274 -385.05274 0.00082898927 0.0029805944 0.00079800278 -0.0012916293 -385.05274 0 1192266 -385.05274 -385.05274 0.00039246298 -0.0011858391 0.0010734237 0.0012898043 -385.05274 0 Loop time of 0.578613 on 1 procs for 457 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 = -385.052204518 -385.052739234 -385.052739234 Force two-norm initial, final = 0.319209 1.61211e-06 Force max component initial, final = 0.224002 9.94098e-07 Final line search alpha, max atom move = 1 9.94098e-07 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48566 | 0.48566 | 0.48566 | 0.0 | 83.93 Neigh | 0.022156 | 0.022156 | 0.022156 | 0.0 | 3.83 Comm | 0.017222 | 0.017222 | 0.017222 | 0.0 | 2.98 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.09 Other | | 0.05295 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192266 -385.01807 -385.01807 188.74421 176.68206 -134.56683 524.11741 -385.01807 0 1192300 -385.01956 -385.01956 -67.449165 -173.074 8.8620337 -38.135529 -385.01956 0 1192400 -385.01965 -385.01965 -9.0633944 -10.016604 -10.360282 -6.8132973 -385.01965 0 1192500 -385.01965 -385.01965 -1.1325698 -1.1611178 0.4572497 -2.6938412 -385.01965 0 1192600 -385.01965 -385.01965 0.054384494 0.14783676 -0.00107447 0.016391195 -385.01965 0 1192700 -385.01965 -385.01965 -0.0070123086 0.027487523 -0.025281042 -0.023243407 -385.01965 0 1192800 -385.01965 -385.01965 -0.0059248307 -0.013801644 0.0026267211 -0.0065995688 -385.01965 0 1192900 -385.01965 -385.01965 -0.0076532411 -0.01079241 -0.0044698796 -0.0076974335 -385.01965 0 1193000 -385.01965 -385.01965 -0.011606871 -0.010701003 -0.013790249 -0.010329363 -385.01965 0 1193100 -385.01965 -385.01965 1.3086611e-06 2.3592637e-06 5.1629261e-07 1.050427e-06 -385.01965 0 1193200 -385.01965 -385.01965 -2.2967614e-09 -1.9602796e-08 9.5774055e-09 3.1351066e-09 -385.01965 0 1193217 -385.01965 -385.01965 -4.4920222e-07 -3.7436434e-07 -5.2950788e-07 -4.4373444e-07 -385.01965 0 Loop time of 1.20554 on 1 procs for 951 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 = -385.018065173 -385.019653254 -385.019653254 Force two-norm initial, final = 0.457488 6.06968e-10 Force max component initial, final = 0.404042 4.08365e-10 Final line search alpha, max atom move = 1 4.08365e-10 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0236 | 1.0236 | 1.0236 | 0.0 | 84.91 Neigh | 0.03196 | 0.03196 | 0.03196 | 0.0 | 2.65 Comm | 0.035707 | 0.035707 | 0.035707 | 0.0 | 2.96 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.02 Modify | 0.001143 | 0.001143 | 0.001143 | 0.0 | 0.09 Other | | 0.1129 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 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 : 1193217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193217 -384.97063 -384.97063 245.81738 118.01467 -91.338666 710.77613 -384.97063 0 1193300 -384.97353 -384.97353 0.28754251 -7.3435426 3.4466672 4.7595029 -384.97353 0 1193400 -384.97354 -384.97354 -1.5673005 -1.7642882 -2.6296544 -0.30795889 -384.97354 0 1193500 -384.97354 -384.97354 -2.1240998 -0.93757134 -2.5445471 -2.8901808 -384.97354 0 1193600 -384.97354 -384.97354 -1.8656541 -2.3526558 -2.0109445 -1.2333621 -384.97354 0 1193700 -384.97354 -384.97354 0.071625689 0.089034543 0.036056099 0.089786426 -384.97354 0 1193800 -384.97354 -384.97354 1.8541757e-05 -0.00013184336 0.0018355824 -0.0016481137 -384.97354 0 1193900 -384.97354 -384.97354 9.6566538e-05 0.00020184202 -5.7006831e-05 0.00014486442 -384.97354 0 1194000 -384.97354 -384.97354 -8.1292543e-07 -8.9238392e-07 -7.7030849e-07 -7.7608387e-07 -384.97354 0 1194059 -384.97354 -384.97354 -1.575866e-08 -1.1757989e-08 1.7275818e-08 -5.2793809e-08 -384.97354 0 Loop time of 1.05508 on 1 procs for 842 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 = -384.97062614 -384.97354382 -384.97354382 Force two-norm initial, final = 0.588295 4.39011e-11 Force max component initial, final = 0.548047 4.06977e-11 Final line search alpha, max atom move = 1 4.06977e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88787 | 0.88787 | 0.88787 | 0.0 | 84.15 Neigh | 0.035761 | 0.035761 | 0.035761 | 0.0 | 3.39 Comm | 0.031613 | 0.031613 | 0.031613 | 0.0 | 3.00 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.09 Other | | 0.09869 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194059 -384.91427 -384.91427 273.85989 49.791987 -52.636486 824.42418 -384.91427 0 1194100 -384.91802 -384.91802 59.01573 135.93371 -9.5368801 50.650358 -384.91802 0 1194200 -384.91819 -384.91819 5.5746994 5.9740232 7.9066997 2.8433752 -384.91819 0 1194300 -384.91819 -384.91819 2.2273481 2.5403575 3.0302671 1.1114198 -384.91819 0 1194400 -384.91819 -384.91819 0.78098902 1.356309 -0.32286378 1.3095218 -384.91819 0 1194500 -384.9182 -384.9182 0.0055612215 -6.5035362e-05 0.026649596 -0.0099008961 -384.9182 0 1194600 -384.9182 -384.9182 0.00045949026 0.0042835994 -0.011394381 0.0084892523 -384.9182 0 1194632 -384.9182 -384.9182 -1.2662442e-05 0.00031223068 6.0775722e-05 -0.00041099373 -384.9182 0 Loop time of 0.767681 on 1 procs for 573 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 = -384.914269398 -384.91819507 -384.91819507 Force two-norm initial, final = 0.673841 8.4894e-07 Force max component initial, final = 0.635842 3.16906e-07 Final line search alpha, max atom move = 1 3.16906e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62353 | 0.62353 | 0.62353 | 0.0 | 81.22 Neigh | 0.049412 | 0.049412 | 0.049412 | 0.0 | 6.44 Comm | 0.023827 | 0.023827 | 0.023827 | 0.0 | 3.10 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.09 Other | | 0.07007 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194632 -384.85308 -384.85308 278.12744 -15.638287 -21.679917 871.70051 -384.85308 0 1194700 -384.85747 -384.85747 -3.1087617 8.8463424 5.3995795 -23.572207 -384.85747 0 1194800 -384.8575 -384.8575 2.4984448 3.8593219 1.5753615 2.0606509 -384.8575 0 1194900 -384.8575 -384.8575 -0.92415272 -1.6055745 -1.3145929 0.14770923 -384.8575 0 1195000 -384.8575 -384.8575 -0.072608022 -0.10716542 -0.05097657 -0.059682073 -384.8575 0 1195100 -384.8575 -384.8575 0.27792312 0.38859177 0.44201285 0.0031647251 -384.8575 0 1195200 -384.8575 -384.8575 0.10749814 0.09637196 0.20515823 0.020964239 -384.8575 0 1195300 -384.8575 -384.8575 0.16815163 0.1209262 -0.0031499606 0.38667865 -384.8575 0 1195400 -384.8575 -384.8575 0.036050107 0.065329524 0.030897074 0.011923723 -384.8575 0 1195500 -384.8575 -384.8575 0.06942461 0.036890723 0.043758863 0.12762425 -384.8575 0 1195600 -384.8575 -384.8575 0.0074422865 0.013627318 0.017739067 -0.009039525 -384.8575 0 1195607 -384.8575 -384.8575 -0.0067058686 -0.001121831 -0.011988114 -0.0070076606 -384.8575 0 Loop time of 1.24879 on 1 procs for 975 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 = -384.853076182 -384.857498575 -384.857498575 Force two-norm initial, final = 0.712713 1.42038e-05 Force max component initial, final = 0.672499 9.25142e-06 Final line search alpha, max atom move = 1 9.25142e-06 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0479 | 1.0479 | 1.0479 | 0.0 | 83.91 Neigh | 0.044649 | 0.044649 | 0.044649 | 0.0 | 3.58 Comm | 0.038319 | 0.038319 | 0.038319 | 0.0 | 3.07 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.00123 | 0.00123 | 0.00123 | 0.0 | 0.10 Other | | 0.1165 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195607 -384.79064 -384.79064 269.79208 -67.627051 -2.5518219 879.55512 -384.79064 0 1195700 -384.79509 -384.79509 0.84985242 4.6015825 -10.273814 8.2217892 -384.79509 0 1195800 -384.79512 -384.79512 0.11453788 -0.081868316 0.14443188 0.28105006 -384.79512 0 1195900 -384.79512 -384.79512 -0.20830511 -0.59833991 0.030038786 -0.056614196 -384.79512 0 1196000 -384.79512 -384.79512 -0.14089683 -0.12906876 -0.18235766 -0.11126406 -384.79512 0 1196100 -384.79512 -384.79512 0.00029104648 -0.0025158958 0.013557842 -0.010168807 -384.79512 0 1196200 -384.79512 -384.79512 1.6964912e-07 4.1120096e-05 2.017848e-05 -6.0789628e-05 -384.79512 0 1196300 -384.79512 -384.79512 -4.8764784e-06 -4.9415302e-06 -5.4085854e-06 -4.2793197e-06 -384.79512 0 1196400 -384.79512 -384.79512 -5.6251906e-09 -5.77178e-08 -1.1194996e-07 1.5279219e-07 -384.79512 0 1196434 -384.79512 -384.79512 8.0004695e-09 3.6340014e-08 4.2849356e-08 -5.5187961e-08 -384.79512 0 Loop time of 1.05183 on 1 procs for 827 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 = -384.790636295 -384.795119003 -384.795119003 Force two-norm initial, final = 0.721864 8.0009e-11 Force max component initial, final = 0.67876 4.25801e-11 Final line search alpha, max atom move = 1 4.25801e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87623 | 0.87623 | 0.87623 | 0.0 | 83.31 Neigh | 0.045803 | 0.045803 | 0.045803 | 0.0 | 4.35 Comm | 0.031882 | 0.031882 | 0.031882 | 0.0 | 3.03 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.09 Other | | 0.09673 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196434 -384.73008 -384.73008 260.73969 -97.277453 8.2642911 871.23225 -384.73008 0 1196500 -384.7343 -384.7343 -2.6702211 3.2323158 7.8967667 -19.139746 -384.7343 0 1196600 -384.73437 -384.73437 -12.891691 -8.1380954 -8.0730526 -22.463925 -384.73437 0 1196700 -384.73439 -384.73439 -4.4803163 -2.4127176 -2.2230818 -8.8051494 -384.73439 0 1196800 -384.73439 -384.73439 1.0079415 -1.2219338 2.1922127 2.0535455 -384.73439 0 1196900 -384.73439 -384.73439 -0.20348941 -0.022493462 -0.40334494 -0.18462982 -384.73439 0 1196945 -384.73439 -384.73439 0.062100127 0.017019024 0.11082666 0.058454695 -384.73439 0 Loop time of 0.764784 on 1 procs for 511 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 = -384.73008488 -384.734389616 -384.734389616 Force two-norm initial, final = 0.716127 0.000119464 Force max component initial, final = 0.672532 8.55728e-05 Final line search alpha, max atom move = 1 8.55728e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53384 | 0.53384 | 0.53384 | 0.0 | 69.80 Neigh | 0.14293 | 0.14293 | 0.14293 | 0.0 | 18.69 Comm | 0.027751 | 0.027751 | 0.027751 | 0.0 | 3.63 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.08 Other | | 0.05954 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 248 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196945 -384.67425 -384.67425 245.29466 -110.93782 10.090836 836.73097 -384.67425 0 1197000 -384.67797 -384.67797 -19.674437 -27.219968 -12.89845 -18.904894 -384.67797 0 1197100 -384.67802 -384.67802 -0.81454451 0.67790543 -3.5212337 0.39969476 -384.67802 0 1197200 -384.67803 -384.67803 0.019679138 -0.17848693 -0.97067981 1.2082042 -384.67803 0 1197300 -384.67803 -384.67803 0.015199037 -0.006029036 0.040587058 0.011039088 -384.67803 0 1197400 -384.67803 -384.67803 0.022360921 -0.049734107 0.02423833 0.092578539 -384.67803 0 1197418 -384.67803 -384.67803 -0.00055338278 0.018260692 0.0074983121 -0.027419153 -384.67803 0 Loop time of 0.606708 on 1 procs for 473 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 = -384.674246841 -384.678026493 -384.678026493 Force two-norm initial, final = 0.687306 3.7384e-05 Force max component initial, final = 0.646093 2.11686e-05 Final line search alpha, max atom move = 1 2.11686e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5038 | 0.5038 | 0.5038 | 0.0 | 83.04 Neigh | 0.02788 | 0.02788 | 0.02788 | 0.0 | 4.60 Comm | 0.018254 | 0.018254 | 0.018254 | 0.0 | 3.01 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.10 Other | | 0.05605 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 1197418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197418 -384.69151 -384.69151 -79.195552 -34.621056 36.363113 -239.32871 -384.69151 0 1197500 -384.69176 -384.69176 2.2572257 9.0535346 -6.3799001 4.0980427 -384.69176 0 1197600 -384.69177 -384.69177 0.1152881 0.010518152 -0.047900662 0.38324682 -384.69177 0 1197700 -384.69177 -384.69177 0.17042951 -0.014923885 0.20024106 0.32597137 -384.69177 0 1197800 -384.69177 -384.69177 0.26673131 0.51922407 0.2843553 -0.0033854275 -384.69177 0 1197900 -384.69177 -384.69177 0.16376124 0.087817371 0.19877027 0.20469609 -384.69177 0 1198000 -384.69177 -384.69177 -0.014668557 -0.0088914011 -0.047461445 0.012347176 -384.69177 0 1198100 -384.69177 -384.69177 0.0033413664 0.0010341032 0.010717151 -0.001727155 -384.69177 0 1198189 -384.69177 -384.69177 0.0025100554 0.0072494562 0.0078876019 -0.0076068917 -384.69177 0 Loop time of 0.980047 on 1 procs for 771 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 = -384.691507446 -384.691768268 -384.691768268 Force two-norm initial, final = 0.195494 1.03651e-05 Force max component initial, final = 0.184856 6.09143e-06 Final line search alpha, max atom move = 1 6.09143e-06 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83747 | 0.83747 | 0.83747 | 0.0 | 85.45 Neigh | 0.019583 | 0.019583 | 0.019583 | 0.0 | 2.00 Comm | 0.028666 | 0.028666 | 0.028666 | 0.0 | 2.92 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.09 Other | | 0.09326 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 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 : 1198189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198189 -384.63872 -384.63872 214.80159 -118.40417 6.7706214 756.0383 -384.63872 0 1198200 -384.64123 -384.64123 41.007135 84.011582 34.662619 4.3472046 -384.64123 0 1198300 -384.64171 -384.64171 5.4830559 6.2426534 5.6687321 4.5377821 -384.64171 0 1198400 -384.64171 -384.64171 2.8976435 4.1935158 4.1944894 0.30492527 -384.64171 0 1198500 -384.64171 -384.64171 -0.086713846 0.29992187 0.29890158 -0.85896499 -384.64171 0 1198600 -384.64171 -384.64171 0.0065826724 -0.028016811 0.079977275 -0.032212447 -384.64171 0 1198700 -384.64171 -384.64171 0.013151505 -0.039914455 -0.066367736 0.14573671 -384.64171 0 1198800 -384.64171 -384.64171 -0.00076920002 -0.00067822286 -0.0010065108 -0.00062286644 -384.64171 0 1198900 -384.64171 -384.64171 2.2868201e-06 4.5600029e-05 -4.147418e-05 2.7346118e-06 -384.64171 0 1199000 -384.64171 -384.64171 2.441987e-08 2.7715216e-08 -6.1002932e-08 1.0654733e-07 -384.64171 0 1199060 -384.64171 -384.64171 -1.2758026e-08 -1.5037705e-08 -1.46125e-08 -8.623872e-09 -384.64171 0 Loop time of 1.07377 on 1 procs for 871 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 = -384.638720623 -384.641711393 -384.641711393 Force two-norm initial, final = 0.62179 1.76122e-11 Force max component initial, final = 0.583903 1.1619e-11 Final line search alpha, max atom move = 1 1.1619e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90264 | 0.90264 | 0.90264 | 0.0 | 84.06 Neigh | 0.03861 | 0.03861 | 0.03861 | 0.0 | 3.60 Comm | 0.032091 | 0.032091 | 0.032091 | 0.0 | 2.99 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 0.10 Other | | 0.0992 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199060 -384.59643 -384.59643 203.64463 -81.406113 16.121532 676.21846 -384.59643 0 1199100 -384.59866 -384.59866 6.582013 -38.029563 51.967592 5.808011 -384.59866 0 1199200 -384.59875 -384.59875 9.6595249 11.64912 9.319436 8.0100183 -384.59875 0 1199300 -384.59875 -384.59875 2.1365198 2.0177761 -3.1478991 7.5396824 -384.59875 0 1199400 -384.59875 -384.59875 -0.17462349 -0.26342179 -0.28829798 0.027849294 -384.59875 0 1199500 -384.59875 -384.59875 -0.35278798 -0.31722687 -0.30608428 -0.43505278 -384.59875 0 1199600 -384.59875 -384.59875 0.019411089 0.02102585 0.030511611 0.0066958054 -384.59875 0 1199623 -384.59875 -384.59875 -0.0042971087 -0.026833912 0.021569216 -0.0076266308 -384.59875 0 Loop time of 0.702072 on 1 procs for 563 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 = -384.596425305 -384.598753381 -384.598753381 Force two-norm initial, final = 0.552456 3.35263e-05 Force max component initial, final = 0.522393 2.07377e-05 Final line search alpha, max atom move = 1 2.07377e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57864 | 0.57864 | 0.57864 | 0.0 | 82.42 Neigh | 0.037915 | 0.037915 | 0.037915 | 0.0 | 5.40 Comm | 0.021461 | 0.021461 | 0.021461 | 0.0 | 3.06 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.09 Other | | 0.06327 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 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 : 1199623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199623 -384.5617 -384.5617 181.86989 -52.426186 18.316364 579.71948 -384.5617 0 1199700 -384.56337 -384.56337 0.84877673 12.687734 17.098983 -27.240387 -384.56337 0 1199800 -384.56338 -384.56338 -1.8839938 -0.74785632 -0.06086983 -4.8432552 -384.56338 0 1199900 -384.56338 -384.56338 -0.52797302 0.39791772 -1.4981389 -0.48369789 -384.56338 0 1200000 -384.56338 -384.56338 -0.13830236 -0.076571162 -0.14157264 -0.19676328 -384.56338 0 1200100 -384.56338 -384.56338 0.021692835 0.0009024084 0.01141837 0.052757725 -384.56338 0 1200200 -384.56338 -384.56338 -0.00095204731 -0.0019763419 -0.00042834643 -0.00045145364 -384.56338 0 1200300 -384.56338 -384.56338 -8.6868984e-05 -3.5288928e-05 -5.2844469e-05 -0.00017247355 -384.56338 0 1200400 -384.56338 -384.56338 -3.4797159e-07 -3.5037099e-07 -3.4088492e-07 -3.5265887e-07 -384.56338 0 1200415 -384.56338 -384.56338 -7.0299552e-09 -2.9314138e-08 3.3966232e-07 -3.3143805e-07 -384.56338 0 Loop time of 1.02289 on 1 procs for 792 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 = -384.561701237 -384.563379873 -384.563379873 Force two-norm initial, final = 0.471766 4.19394e-10 Force max component initial, final = 0.447959 2.62518e-10 Final line search alpha, max atom move = 1 2.62518e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85052 | 0.85052 | 0.85052 | 0.0 | 83.15 Neigh | 0.045857 | 0.045857 | 0.045857 | 0.0 | 4.48 Comm | 0.030961 | 0.030961 | 0.030961 | 0.0 | 3.03 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.10 Other | | 0.0944 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200415 -384.53441 -384.53441 147.71998 -37.139892 18.489482 461.81035 -384.53441 0 1200500 -384.53542 -384.53542 6.713252 15.556101 11.300422 -6.716767 -384.53542 0 1200600 -384.53544 -384.53544 5.0829183 7.7412494 7.4073511 0.10015438 -384.53544 0 1200700 -384.53544 -384.53544 0.76807555 1.2039909 1.1692183 -0.06898255 -384.53544 0 1200800 -384.53544 -384.53544 0.094354556 -0.058159128 -0.10561787 0.44684066 -384.53544 0 1200900 -384.53544 -384.53544 0.080650719 -0.05180814 0.20612408 0.087636215 -384.53544 0 1201000 -384.53544 -384.53544 0.047011209 0.094647087 0.016789654 0.029596886 -384.53544 0 1201100 -384.53544 -384.53544 0.037180596 -0.0091168085 0.10593146 0.014727137 -384.53544 0 1201200 -384.53544 -384.53544 -0.014975276 -0.0093127947 -0.018909892 -0.016703143 -384.53544 0 1201300 -384.53544 -384.53544 -0.0012758452 -0.0034122626 -0.00022052944 -0.00019474365 -384.53544 0 1201400 -384.53544 -384.53544 -1.3276488e-05 2.4844692e-05 -7.5147553e-05 1.0473398e-05 -384.53544 0 1201500 -384.53544 -384.53544 8.4793676e-08 7.3523197e-06 -5.5459684e-06 -1.5519703e-06 -384.53544 0 1201558 -384.53544 -384.53544 4.0688281e-09 4.5714408e-09 2.5318732e-09 5.1031703e-09 -384.53544 0 Loop time of 1.46294 on 1 procs for 1143 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 = -384.534411565 -384.535441721 -384.535441721 Force two-norm initial, final = 0.375035 9.08865e-12 Force max component initial, final = 0.356927 3.94393e-12 Final line search alpha, max atom move = 1 3.94393e-12 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2189 | 1.2189 | 1.2189 | 0.0 | 83.32 Neigh | 0.062638 | 0.062638 | 0.062638 | 0.0 | 4.28 Comm | 0.04463 | 0.04463 | 0.04463 | 0.0 | 3.05 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.0013843 | 0.0013843 | 0.0013843 | 0.0 | 0.09 Other | | 0.1351 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201558 -384.51449 -384.51449 101.82226 -38.003959 10.415956 333.05479 -384.51449 0 1201600 -384.51499 -384.51499 -34.394506 -39.733032 -35.326151 -28.124334 -384.51499 0 1201700 -384.51502 -384.51502 -12.410186 -15.829672 -19.71762 -1.6832641 -384.51502 0 1201800 -384.51502 -384.51502 -3.9990112 -5.0317632 -5.7298666 -1.2354037 -384.51502 0 1201900 -384.51502 -384.51502 0.34613417 1.3050876 -0.20309719 -0.063587865 -384.51502 0 1202000 -384.51502 -384.51502 0.18844227 0.19721178 0.18677444 0.18134059 -384.51502 0 1202100 -384.51502 -384.51502 0.069279668 0.039389051 0.141857 0.026592952 -384.51502 0 1202200 -384.51502 -384.51502 0.032424468 0.072418419 0.043255265 -0.018400281 -384.51502 0 1202300 -384.51502 -384.51502 0.0044708355 0.027600385 0.016094239 -0.030282117 -384.51502 0 1202400 -384.51502 -384.51502 0.00045317493 -0.0025982163 0.0017016579 0.0022560832 -384.51502 0 1202500 -384.51502 -384.51502 0.0026071526 0.0023052541 0.0032389624 0.0022772412 -384.51502 0 1202589 -384.51502 -384.51502 -0.00076020548 -0.0010614008 -0.00023070496 -0.00098851067 -384.51502 0 Loop time of 1.32503 on 1 procs for 1031 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 = -384.514487273 -384.51502205 -384.51502205 Force two-norm initial, final = 0.270755 1.15575e-06 Force max component initial, final = 0.257459 8.20635e-07 Final line search alpha, max atom move = 1 8.20635e-07 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0912 | 1.0912 | 1.0912 | 0.0 | 82.35 Neigh | 0.071985 | 0.071985 | 0.071985 | 0.0 | 5.43 Comm | 0.040767 | 0.040767 | 0.040767 | 0.0 | 3.08 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.0012343 | 0.0012343 | 0.0012343 | 0.0 | 0.09 Other | | 0.1196 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 123 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202589 -384.5025 -384.5025 60.616058 -26.758243 4.903869 203.70255 -384.5025 0 1202600 -384.50266 -384.50266 -0.42744717 5.8582252 -12.518497 5.3779306 -384.50266 0 1202700 -384.50269 -384.50269 5.7579977 9.5157775 8.0028611 -0.24464531 -384.50269 0 1202800 -384.50269 -384.50269 2.9175908 4.2242073 3.7621059 0.76645927 -384.50269 0 1202900 -384.50269 -384.50269 -1.7128131 -1.5450376 -1.9189686 -1.6744331 -384.50269 0 1203000 -384.50269 -384.50269 -0.13966101 -0.38929128 0.027102252 -0.056794004 -384.50269 0 1203100 -384.50269 -384.50269 -0.042447037 -0.071745476 -0.088467906 0.032872272 -384.50269 0 1203200 -384.50269 -384.50269 -0.037133051 -0.065130842 -0.067682669 0.021414357 -384.50269 0 1203300 -384.50269 -384.50269 0.0014269704 0.0038805218 0.0013084109 -0.00090802135 -384.50269 0 1203400 -384.50269 -384.50269 -2.9656029e-05 -0.00011154756 -0.00019531808 0.00021789755 -384.50269 0 1203500 -384.50269 -384.50269 1.3443252e-07 9.9946882e-07 4.9941463e-06 -5.5903176e-06 -384.50269 0 1203600 -384.50269 -384.50269 -4.6292634e-09 -5.5819434e-08 4.3566281e-09 3.7575016e-08 -384.50269 0 1203637 -384.50269 -384.50269 7.8696654e-09 3.5220468e-08 -5.0254362e-08 3.864289e-08 -384.50269 0 Loop time of 1.30404 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 = -384.502499229 -384.502691258 -384.502691258 Force two-norm initial, final = 0.1653 6.99329e-11 Force max component initial, final = 0.157488 3.88561e-11 Final line search alpha, max atom move = 1 3.88561e-11 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1092 | 1.1092 | 1.1092 | 0.0 | 85.06 Neigh | 0.033816 | 0.033816 | 0.033816 | 0.0 | 2.59 Comm | 0.038148 | 0.038148 | 0.038148 | 0.0 | 2.93 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.0011988 | 0.0011988 | 0.0011988 | 0.0 | 0.09 Other | | 0.1215 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 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 : 1203637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203637 -384.49912 -384.49912 27.356632 4.33239 -2.7797547 80.517261 -384.49912 0 1203700 -384.49915 -384.49915 3.8687374 6.4788805 3.6493436 1.4779881 -384.49915 0 1203800 -384.49915 -384.49915 -0.88646313 -2.1656058 0.31153545 -0.80531909 -384.49915 0 1203900 -384.49915 -384.49915 -0.090413197 0.0022890563 -0.0094117779 -0.26411687 -384.49915 0 1204000 -384.49915 -384.49915 -0.011937295 -0.01125633 -0.10482339 0.080267829 -384.49915 0 1204100 -384.49915 -384.49915 -0.0040084646 -0.0041832797 -0.0032952481 -0.004546866 -384.49915 0 1204147 -384.49915 -384.49915 -0.00062683892 -0.00067322442 -0.00044631524 -0.0007609771 -384.49915 0 Loop time of 0.607043 on 1 procs for 510 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 = -384.499124029 -384.499153077 -384.499153077 Force two-norm initial, final = 0.0644605 9.26763e-07 Force max component initial, final = 0.0622551 5.88375e-07 Final line search alpha, max atom move = 1 5.88375e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52785 | 0.52785 | 0.52785 | 0.0 | 86.95 Neigh | 0.0036221 | 0.0036221 | 0.0036221 | 0.0 | 0.60 Comm | 0.017365 | 0.017365 | 0.017365 | 0.0 | 2.86 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.09 Other | | 0.05754 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 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 : 1204147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204147 -384.50456 -384.50456 -5.0476986 41.634865 -10.595527 -46.182434 -384.50456 0 1204200 -384.50459 -384.50459 0.74767649 -2.4598917 -0.48738925 5.1903105 -384.50459 0 1204300 -384.50459 -384.50459 -1.2614608 -1.7710695 -0.6690435 -1.3442694 -384.50459 0 1204400 -384.50459 -384.50459 0.37049035 -0.030693015 0.11426473 1.0278993 -384.50459 0 1204500 -384.50459 -384.50459 0.10530141 0.4928105 -0.17087248 -0.0060337915 -384.50459 0 1204600 -384.50459 -384.50459 0.00046215072 -0.004648148 0.0030508526 0.0029837475 -384.50459 0 1204700 -384.50459 -384.50459 7.7945676e-05 0.00019361009 0.00020106107 -0.00016083413 -384.50459 0 1204800 -384.50459 -384.50459 4.3700297e-08 -1.5427558e-07 3.2600275e-07 -4.0626286e-08 -384.50459 0 1204900 -384.50459 -384.50459 -4.8555904e-09 8.6687189e-09 -8.9886625e-09 -1.4246828e-08 -384.50459 0 1204956 -384.50459 -384.50459 -5.9452252e-10 5.8375259e-11 -1.084447e-09 -7.5749578e-10 -384.50459 0 Loop time of 0.901673 on 1 procs for 809 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 = -384.504563892 -384.504590214 -384.504590214 Force two-norm initial, final = 0.0524123 2.01229e-12 Force max component initial, final = 0.0357091 8.38523e-13 Final line search alpha, max atom move = 1 8.38523e-13 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78762 | 0.78762 | 0.78762 | 0.0 | 87.35 Neigh | 0.0048883 | 0.0048883 | 0.0048883 | 0.0 | 0.54 Comm | 0.025186 | 0.025186 | 0.025186 | 0.0 | 2.79 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.10 Other | | 0.08292 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 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 : 1204956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204956 -384.51827 -384.51827 -48.184494 56.454375 -16.997732 -184.01013 -384.51827 0 1205000 -384.51846 -384.51846 4.1300651 7.1875627 7.547683 -2.3450504 -384.51846 0 1205100 -384.51847 -384.51847 5.1592022 7.5729817 7.5991422 0.30548262 -384.51847 0 1205200 -384.51847 -384.51847 1.093543 1.6973857 1.7299231 -0.14667962 -384.51847 0 1205300 -384.51847 -384.51847 -0.21208004 -0.22571225 -0.1654869 -0.24504095 -384.51847 0 1205400 -384.51847 -384.51847 0.10829708 0.1107961 0.33807989 -0.12398475 -384.51847 0 1205500 -384.51847 -384.51847 -0.016596486 0.011136302 -0.0041219221 -0.056803838 -384.51847 0 1205600 -384.51847 -384.51847 0.018921548 0.055198081 -0.024948808 0.026515371 -384.51847 0 1205700 -384.51847 -384.51847 -0.0025362836 -0.012465426 -0.0026869119 0.0075434875 -384.51847 0 1205800 -384.51847 -384.51847 -0.002421539 -0.0013711256 -0.0008792901 -0.0050142013 -384.51847 0 1205900 -384.51847 -384.51847 -0.00051291571 -0.00029680193 -0.00073804982 -0.00050389537 -384.51847 0 1206000 -384.51847 -384.51847 -1.41816e-05 -1.4660633e-05 -1.5555782e-05 -1.2328385e-05 -384.51847 0 1206100 -384.51847 -384.51847 2.1911809e-08 -7.4547516e-08 1.897338e-07 -4.9450859e-08 -384.51847 0 1206103 -384.51847 -384.51847 1.3684694e-08 3.1087372e-08 1.5735032e-08 -5.7683216e-09 -384.51847 0 Loop time of 1.16163 on 1 procs for 1147 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 = -384.518267709 -384.518472103 -384.518472103 Force two-norm initial, final = 0.157115 3.54675e-11 Force max component initial, final = 0.142278 2.40339e-11 Final line search alpha, max atom move = 1 2.40339e-11 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0078 | 1.0078 | 1.0078 | 0.0 | 86.76 Neigh | 0.016939 | 0.016939 | 0.016939 | 0.0 | 1.46 Comm | 0.033107 | 0.033107 | 0.033107 | 0.0 | 2.85 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.02 Modify | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.09 Other | | 0.1024 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206103 -384.53947 -384.53947 -102.10123 45.465527 -22.340417 -329.42881 -384.53947 0 1206200 -384.54005 -384.54005 -8.4334159 -4.2956778 -5.7580916 -15.246478 -384.54005 0 1206300 -384.54005 -384.54005 -1.6177452 0.051492608 -0.14240816 -4.7623201 -384.54005 0 1206400 -384.54005 -384.54005 -1.9176827 -1.4491633 -1.4821487 -2.8217362 -384.54005 0 1206500 -384.54005 -384.54005 -1.3120062 -0.85666421 -1.9852262 -1.0941283 -384.54005 0 1206600 -384.54005 -384.54005 -0.057183603 -0.037782537 -0.060149663 -0.073618609 -384.54005 0 1206700 -384.54005 -384.54005 -0.00082305218 -0.0018219831 -6.6043279e-07 -0.00064651303 -384.54005 0 1206800 -384.54005 -384.54005 -3.7654925e-06 -0.00016454173 7.9577353e-05 7.3667898e-05 -384.54005 0 1206900 -384.54005 -384.54005 -6.1124113e-08 -2.7983313e-08 -5.3584352e-08 -1.0180467e-07 -384.54005 0 1206952 -384.54005 -384.54005 -4.5617226e-10 -2.4328236e-09 -3.1473548e-10 1.3790423e-09 -384.54005 0 Loop time of 0.924203 on 1 procs for 849 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 = -384.53946831 -384.540051565 -384.540051565 Force two-norm initial, final = 0.269528 8.75795e-12 Force max component initial, final = 0.254699 1.98355e-12 Final line search alpha, max atom move = 1 1.98355e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77636 | 0.77636 | 0.77636 | 0.0 | 84.00 Neigh | 0.03972 | 0.03972 | 0.03972 | 0.0 | 4.30 Comm | 0.027454 | 0.027454 | 0.027454 | 0.0 | 2.97 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.09 Other | | 0.07964 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 78 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206952 -384.56795 -384.56795 -156.4255 32.636693 -26.129937 -475.78325 -384.56795 0 1207000 -384.56905 -384.56905 -28.007436 -49.820907 -43.356582 9.1551816 -384.56905 0 1207100 -384.56911 -384.56911 -13.834093 -20.402978 -19.767139 -1.3321624 -384.56911 0 1207200 -384.56912 -384.56912 -2.7488089 -3.7254802 -3.6374094 -0.88353698 -384.56912 0 1207300 -384.56912 -384.56912 -0.12236416 2.2308724 0.69688738 -3.2948522 -384.56912 0 1207400 -384.56912 -384.56912 -0.41906856 -0.46874425 -0.40779578 -0.38066567 -384.56912 0 1207500 -384.56912 -384.56912 0.067493077 0.0018018333 0.0080299873 0.19264741 -384.56912 0 1207600 -384.56912 -384.56912 -0.12837501 -0.10571938 -0.10292441 -0.17648124 -384.56912 0 1207700 -384.56912 -384.56912 0.00029308909 0.0013089181 0.0016572988 -0.0020869497 -384.56912 0 1207776 -384.56912 -384.56912 5.778242e-05 8.2960536e-05 4.4101263e-05 4.628546e-05 -384.56912 0 Loop time of 0.961156 on 1 procs for 824 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 = -384.567951701 -384.569116914 -384.569116914 Force two-norm initial, final = 0.384919 1.16278e-07 Force max component initial, final = 0.367803 6.4115e-08 Final line search alpha, max atom move = 1 6.4115e-08 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74291 | 0.74291 | 0.74291 | 0.0 | 77.29 Neigh | 0.10881 | 0.10881 | 0.10881 | 0.0 | 11.32 Comm | 0.031671 | 0.031671 | 0.031671 | 0.0 | 3.30 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.08 Other | | 0.07681 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 232 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207776 -384.60426 -384.60426 -201.71322 34.19787 -29.802185 -609.53533 -384.60426 0 1207800 -384.60593 -384.60593 -41.932639 -84.571109 48.675154 -89.901964 -384.60593 0 1207900 -384.60608 -384.60608 -10.755192 -18.551712 -19.290847 5.5769813 -384.60608 0 1208000 -384.60613 -384.60613 -7.6990161 -11.733597 -12.038718 0.67526597 -384.60613 0 1208100 -384.60613 -384.60613 -4.4501677 -5.8685088 -5.9886688 -1.4933256 -384.60613 0 1208200 -384.60613 -384.60613 0.13298704 0.47670016 0.050432614 -0.12817166 -384.60613 0 1208300 -384.60613 -384.60613 0.18426154 -0.046336666 0.36358049 0.23554079 -384.60613 0 1208400 -384.60613 -384.60613 -0.00031291692 -0.0013651858 0.00027920697 0.00014722801 -384.60613 0 1208500 -384.60613 -384.60613 9.2308155e-05 9.1922571e-05 9.4218736e-05 9.0783159e-05 -384.60613 0 1208575 -384.60613 -384.60613 -3.3475189e-08 -7.3969109e-08 -1.853427e-08 -7.9221889e-09 -384.60613 0 Loop time of 0.961835 on 1 procs for 799 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 = -384.60425508 -384.606133414 -384.606133414 Force two-norm initial, final = 0.491735 6.4765e-11 Force max component initial, final = 0.471105 5.71501e-11 Final line search alpha, max atom move = 1 5.71501e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70974 | 0.70974 | 0.70974 | 0.0 | 73.79 Neigh | 0.14571 | 0.14571 | 0.14571 | 0.0 | 15.15 Comm | 0.032889 | 0.032889 | 0.032889 | 0.0 | 3.42 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.08 Other | | 0.07256 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 285 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208575 -384.64898 -384.64898 -225.26783 60.074273 -23.611499 -712.26626 -384.64898 0 1208600 -384.65135 -384.65135 -16.221314 -101.84444 65.144325 -11.963828 -384.65135 0 1208700 -384.65156 -384.65156 0.2452045 7.8302274 8.719401 -15.814015 -384.65156 0 1208800 -384.65161 -384.65161 10.471215 18.706011 19.114717 -6.4070817 -384.65161 0 1208900 -384.65162 -384.65162 5.6222349 8.3114289 8.4448141 0.1104616 -384.65162 0 1209000 -384.65162 -384.65162 -0.21630417 -0.53470279 -0.93153171 0.817322 -384.65162 0 1209100 -384.65163 -384.65163 0.036008092 0.0022532476 0.048827594 0.056943436 -384.65163 0 1209200 -384.65163 -384.65163 -0.010803704 -0.011069458 -0.007727347 -0.013614308 -384.65163 0 1209203 -384.65163 -384.65163 -0.0015373682 0.0081455899 -0.002659805 -0.01009789 -384.65163 0 Loop time of 0.783504 on 1 procs for 628 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 = -384.648976153 -384.651625094 -384.651625094 Force two-norm initial, final = 0.575753 1.20923e-05 Force max component initial, final = 0.550362 7.80353e-06 Final line search alpha, max atom move = 1 7.80353e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56459 | 0.56459 | 0.56459 | 0.0 | 72.06 Neigh | 0.13294 | 0.13294 | 0.13294 | 0.0 | 16.97 Comm | 0.027575 | 0.027575 | 0.027575 | 0.0 | 3.52 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.08 Other | | 0.05761 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 270 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209203 -384.70189 -384.70189 -239.20092 85.961348 -16.742752 -786.82134 -384.70189 0 1209300 -384.70519 -384.70519 2.3362782 -20.460283 17.972567 9.4965503 -384.70519 0 1209400 -384.7052 -384.7052 -0.1430391 -0.40307548 0.33195292 -0.35799475 -384.7052 0 1209500 -384.7052 -384.7052 0.14975457 0.67190102 -0.53864909 0.31601178 -384.7052 0 1209600 -384.7052 -384.7052 0.094159117 -0.028165589 0.10208709 0.20855585 -384.7052 0 1209700 -384.7052 -384.7052 0.0020125935 0.026717296 -0.0026414369 -0.018038079 -384.7052 0 1209800 -384.7052 -384.7052 -0.0078849551 -0.0074019756 -0.0098513487 -0.0064015408 -384.7052 0 1209900 -384.7052 -384.7052 -0.00014768662 -0.00020518686 -8.7988854e-05 -0.00014988415 -384.7052 0 1210000 -384.7052 -384.7052 1.3602109e-07 1.0291087e-06 -1.205627e-06 5.8458155e-07 -384.7052 0 1210077 -384.7052 -384.7052 -2.7145983e-09 -1.9424769e-09 -2.1321985e-09 -4.0691194e-09 -384.7052 0 Loop time of 0.945134 on 1 procs for 874 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 = -384.701890048 -384.705204747 -384.705204747 Force two-norm initial, final = 0.638516 4.15899e-12 Force max component initial, final = 0.60779 3.14377e-12 Final line search alpha, max atom move = 1 3.14377e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80094 | 0.80094 | 0.80094 | 0.0 | 84.74 Neigh | 0.033899 | 0.033899 | 0.033899 | 0.0 | 3.59 Comm | 0.028012 | 0.028012 | 0.028012 | 0.0 | 2.96 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.09 Other | | 0.08126 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210077 -384.76167 -384.76167 -251.02969 90.583144 -12.831609 -830.8406 -384.76167 0 1210100 -384.76502 -384.76502 -93.823747 -58.55392 -64.346754 -158.57057 -384.76502 0 1210200 -384.76548 -384.76548 1.3251771 -0.51422915 5.7915906 -1.3018302 -384.76548 0 1210300 -384.76548 -384.76548 -0.066934515 -0.034632041 0.089704007 -0.25587551 -384.76548 0 1210400 -384.76548 -384.76548 0.64410224 -0.18337182 1.6738639 0.44181459 -384.76548 0 1210500 -384.76548 -384.76548 0.0059949555 0.0093534627 0.0097488078 -0.0011174041 -384.76548 0 1210600 -384.76548 -384.76548 0.0034176686 0.0038962103 0.0043531554 0.0020036402 -384.76548 0 1210700 -384.76548 -384.76548 0.0030953426 0.0035598792 0.0032304411 0.0024957075 -384.76548 0 1210800 -384.76548 -384.76548 0.00014003214 -0.00012630793 -0.00016347476 0.00070987911 -384.76548 0 1210900 -384.76548 -384.76548 -2.1757152e-06 -1.8756042e-06 -2.4521391e-06 -2.1994022e-06 -384.76548 0 1210997 -384.76548 -384.76548 2.9110514e-08 2.288568e-08 3.367275e-08 3.0773114e-08 -384.76548 0 Loop time of 0.998539 on 1 procs for 920 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.761670252 -384.76548442 -384.76548442 Force two-norm initial, final = 0.676114 4.21557e-11 Force max component initial, final = 0.641596 2.59954e-11 Final line search alpha, max atom move = 1 2.59954e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83462 | 0.83462 | 0.83462 | 0.0 | 83.58 Neigh | 0.047683 | 0.047683 | 0.047683 | 0.0 | 4.78 Comm | 0.029845 | 0.029845 | 0.029845 | 0.0 | 2.99 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.09 Other | | 0.08534 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 92 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210997 -384.82608 -384.82608 -258.29579 74.716977 -11.058644 -838.54569 -384.82608 0 1211000 -384.82676 -384.82676 192.9274 -353.92053 -87.199461 1019.9022 -384.82676 0 1211100 -384.83018 -384.83018 -30.447854 -26.752605 -25.693722 -38.897234 -384.83018 0 1211200 -384.83024 -384.83024 -12.151803 -7.7750941 -7.4977146 -21.1826 -384.83024 0 1211300 -384.83025 -384.83025 -3.4476965 -2.5283959 -2.4707524 -5.3439412 -384.83025 0 1211400 -384.83025 -384.83025 -1.3965726 -1.845418 -0.17021304 -2.1740869 -384.83025 0 1211500 -384.83025 -384.83025 -0.17217823 -0.10614512 -0.2620206 -0.14836898 -384.83025 0 1211600 -384.83025 -384.83025 -0.21429223 -0.17440724 -0.15083861 -0.31763083 -384.83025 0 1211700 -384.83025 -384.83025 -0.12393338 -0.13069537 -0.63199503 0.39089027 -384.83025 0 1211800 -384.83025 -384.83025 -0.052089274 0.095719362 -0.11741513 -0.13457206 -384.83025 0 1211900 -384.83025 -384.83025 -0.026757249 -0.044078044 0.015708725 -0.051902429 -384.83025 0 1212000 -384.83025 -384.83025 0.0025103882 0.0024627989 -0.0024774598 0.0075458256 -384.83025 0 1212100 -384.83025 -384.83025 -4.4419298e-06 0.00068510095 -0.00063245355 -6.5973189e-05 -384.83025 0 1212141 -384.83025 -384.83025 -1.3564666e-07 3.2191645e-07 1.6545926e-06 -2.383449e-06 -384.83025 0 Loop time of 1.33814 on 1 procs for 1144 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 = -384.826075854 -384.830249962 -384.830249962 Force two-norm initial, final = 0.683289 6.86456e-09 Force max component initial, final = 0.647351 1.84039e-09 Final line search alpha, max atom move = 0.5 9.20196e-10 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0464 | 1.0464 | 1.0464 | 0.0 | 78.20 Neigh | 0.14028 | 0.14028 | 0.14028 | 0.0 | 10.48 Comm | 0.043 | 0.043 | 0.043 | 0.0 | 3.21 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.02 Modify | 0.0011551 | 0.0011551 | 0.0011551 | 0.0 | 0.09 Other | | 0.107 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 268 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212141 -384.89228 -384.89228 -260.42231 45.603237 -7.6342016 -819.23596 -384.89228 0 1212200 -384.89635 -384.89635 -18.633445 -40.402785 -4.22528 -11.272271 -384.89635 0 1212300 -384.89643 -384.89643 0.90406042 0.91292342 0.92368923 0.8755686 -384.89643 0 1212400 -384.89643 -384.89643 -0.44495948 -0.45792734 -0.74328268 -0.13366844 -384.89643 0 1212500 -384.89643 -384.89643 -0.048257973 -0.11505755 -0.022420799 -0.0072955653 -384.89643 0 1212600 -384.89643 -384.89643 0.10222903 0.087580705 0.099459512 0.11964686 -384.89643 0 1212700 -384.89643 -384.89643 -0.0010565488 -0.002430956 0.042133323 -0.042872014 -384.89643 0 1212712 -384.89643 -384.89643 -0.048244309 -0.0086859564 -0.0190338 -0.11701317 -384.89643 0 Loop time of 0.647346 on 1 procs for 571 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 = -384.892277414 -384.896430227 -384.896430227 Force two-norm initial, final = 0.667668 9.21745e-05 Force max component initial, final = 0.63225 9.03255e-05 Final line search alpha, max atom move = 1 9.03255e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53428 | 0.53428 | 0.53428 | 0.0 | 82.53 Neigh | 0.037809 | 0.037809 | 0.037809 | 0.0 | 5.84 Comm | 0.019621 | 0.019621 | 0.019621 | 0.0 | 3.03 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.09 Other | | 0.05496 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 75 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212712 -384.95625 -384.95625 -248.50016 10.967117 8.6613085 -765.12889 -384.95625 0 1212800 -384.96 -384.96 -21.108027 -50.16602 -17.014423 3.8563616 -384.96 0 1212900 -384.96001 -384.96001 -0.27927248 -2.854517 1.1344601 0.88223946 -384.96001 0 1213000 -384.96001 -384.96001 -0.4356114 -0.19573007 -0.5867706 -0.52433354 -384.96001 0 1213100 -384.96001 -384.96001 -0.70238652 -0.2401489 -1.1305952 -0.73641544 -384.96001 0 1213200 -384.96001 -384.96001 0.084938705 0.082187466 0.052152133 0.12047651 -384.96001 0 1213300 -384.96001 -384.96001 0.011331601 0.0051380214 0.0097139815 0.019142801 -384.96001 0 1213400 -384.96001 -384.96001 0.00072398744 0.00063426047 0.00057862609 0.00095907576 -384.96001 0 1213500 -384.96001 -384.96001 7.7049632e-07 4.9662107e-07 8.7748294e-07 9.3738494e-07 -384.96001 0 1213600 -384.96001 -384.96001 -2.3450943e-08 1.8361751e-09 -3.2432657e-08 -3.9756347e-08 -384.96001 0 1213616 -384.96001 -384.96001 -1.0649255e-10 -2.2320558e-09 3.0330485e-10 1.6092733e-09 -384.96001 0 Loop time of 0.943046 on 1 procs for 904 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 = -384.956253684 -384.960007406 -384.960007406 Force two-norm initial, final = 0.62393 2.62399e-12 Force max component initial, final = 0.590319 1.72128e-12 Final line search alpha, max atom move = 1 1.72128e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80637 | 0.80637 | 0.80637 | 0.0 | 85.51 Neigh | 0.027468 | 0.027468 | 0.027468 | 0.0 | 2.91 Comm | 0.027627 | 0.027627 | 0.027627 | 0.0 | 2.93 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.09 Other | | 0.08055 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 Neighbor list builds = 56 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 : 1213616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213616 -385.01336 -385.01336 -217.18064 -30.116697 36.206327 -657.63154 -385.01336 0 1213700 -385.01621 -385.01621 53.336388 71.067877 74.283403 14.657883 -385.01621 0 1213800 -385.01623 -385.01623 -1.5247711 -1.0093484 -4.3318077 0.76684297 -385.01623 0 1213900 -385.01623 -385.01623 -0.47684461 -0.72859934 -1.3976782 0.69574366 -385.01623 0 1214000 -385.01623 -385.01623 0.16826578 0.22260936 0.14087668 0.1413113 -385.01623 0 1214100 -385.01623 -385.01623 -0.00031415802 -0.00026463051 -0.00030579309 -0.00037205047 -385.01623 0 1214200 -385.01623 -385.01623 3.1807701e-06 2.8690074e-06 3.2982097e-06 3.3750932e-06 -385.01623 0 1214300 -385.01623 -385.01623 -7.3012733e-09 -4.4137996e-08 3.5952129e-08 -1.3717954e-08 -385.01623 0 1214301 -385.01623 -385.01623 1.5106697e-08 9.8764602e-09 1.9983838e-08 1.5459792e-08 -385.01623 0 Loop time of 0.737143 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 = -385.013356442 -385.016229914 -385.016229914 Force two-norm initial, final = 0.5384 2.16161e-11 Force max component initial, final = 0.507244 1.54093e-11 Final line search alpha, max atom move = 1 1.54093e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62212 | 0.62212 | 0.62212 | 0.0 | 84.40 Neigh | 0.029834 | 0.029834 | 0.029834 | 0.0 | 4.05 Comm | 0.021769 | 0.021769 | 0.021769 | 0.0 | 2.95 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.09 Other | | 0.06261 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 Neighbor list builds = 56 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 : 1214301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214301 -385.05857 -385.05857 -168.69188 -78.177856 73.658683 -501.55646 -385.05857 0 1214400 -385.06032 -385.06032 16.227554 12.901432 16.741935 19.039294 -385.06032 0 1214500 -385.06032 -385.06032 -0.15881522 -2.1769883 0.90392551 0.79661714 -385.06032 0 1214600 -385.06032 -385.06032 -0.41074611 -0.80554428 -0.39763397 -0.029060078 -385.06032 0 1214700 -385.06032 -385.06032 -0.10910083 -0.19628912 -0.090725266 -0.040288106 -385.06032 0 1214800 -385.06032 -385.06032 -0.15434895 -0.23574812 -0.10085526 -0.12644348 -385.06032 0 1214900 -385.06032 -385.06032 -0.024404893 -0.0079144931 -0.040554347 -0.024745839 -385.06032 0 1214988 -385.06032 -385.06032 -0.0010203307 -0.010828175 0.0080397866 -0.00027260406 -385.06032 0 Loop time of 0.746448 on 1 procs for 687 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 = -385.05857182 -385.060321029 -385.060321029 Force two-norm initial, final = 0.419051 1.34657e-05 Force max component initial, final = 0.386773 8.34819e-06 Final line search alpha, max atom move = 1 8.34819e-06 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63504 | 0.63504 | 0.63504 | 0.0 | 85.07 Neigh | 0.024243 | 0.024243 | 0.024243 | 0.0 | 3.25 Comm | 0.021734 | 0.021734 | 0.021734 | 0.0 | 2.91 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.10 Other | | 0.06461 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 1214988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214988 -385.08798 -385.08798 -104.34505 -126.40588 116.79845 -303.4277 -385.08798 0 1215000 -385.08858 -385.08858 -18.553792 -11.589052 -31.790612 -12.281712 -385.08858 0 1215100 -385.08868 -385.08868 -0.33112634 -1.7433639 0.46560894 0.28437593 -385.08868 0 1215200 -385.08868 -385.08868 -0.38681137 -0.21677773 -0.36224976 -0.58140661 -385.08868 0 1215300 -385.08868 -385.08868 -0.36288649 -0.58526324 -0.34713779 -0.15625846 -385.08868 0 1215394 -385.08868 -385.08868 0.072485663 0.080489786 0.080205916 0.056761286 -385.08868 0 Loop time of 0.411622 on 1 procs for 406 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 = -385.087981284 -385.088679529 -385.088679529 Force two-norm initial, final = 0.283308 9.88247e-05 Force max component initial, final = 0.233946 6.20562e-05 Final line search alpha, max atom move = 1 6.20562e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35097 | 0.35097 | 0.35097 | 0.0 | 85.27 Neigh | 0.013668 | 0.013668 | 0.013668 | 0.0 | 3.32 Comm | 0.011868 | 0.011868 | 0.011868 | 0.0 | 2.88 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.09 Other | | 0.03468 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 1215394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215394 -385.09984 -385.09984 -33.114284 -168.27729 157.27253 -88.338092 -385.09984 0 1215400 -385.09994 -385.09994 -1.3390936 1.0306427 -15.093598 10.045675 -385.09994 0 1215500 -385.09996 -385.09996 0.91762303 -0.61052269 2.1810586 1.1823332 -385.09996 0 1215600 -385.09996 -385.09996 0.54956639 -0.35856846 1.4605697 0.54669792 -385.09996 0 1215700 -385.09996 -385.09996 -0.092403793 -0.04476374 -0.083993779 -0.14845386 -385.09996 0 1215800 -385.09996 -385.09996 -0.022929211 -0.083580033 0.02119302 -0.0064006191 -385.09996 0 1215900 -385.09996 -385.09996 -0.01561322 -0.028019114 0.0082920647 -0.027112609 -385.09996 0 1216000 -385.09996 -385.09996 -0.014506497 -0.057273794 0.0088393649 0.0049149384 -385.09996 0 1216100 -385.09996 -385.09996 0.013731948 0.011922642 0.014224852 0.015048349 -385.09996 0 1216200 -385.09996 -385.09996 -8.6814324e-05 -0.00044267649 0.00045977621 -0.00027754269 -385.09996 0 1216300 -385.09996 -385.09996 1.2780682e-05 9.832386e-06 1.4742958e-05 1.3766703e-05 -385.09996 0 1216338 -385.09996 -385.09996 -3.6742596e-08 2.382783e-07 1.9674443e-07 -5.4525052e-07 -385.09996 0 Loop time of 1.00714 on 1 procs for 944 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 = -385.099844805 -385.099964613 -385.099964613 Force two-norm initial, final = 0.193411 1.19326e-09 Force max component initial, final = 0.12973 4.2036e-10 Final line search alpha, max atom move = 1 4.2036e-10 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88333 | 0.88333 | 0.88333 | 0.0 | 87.71 Neigh | 0.0047002 | 0.0047002 | 0.0047002 | 0.0 | 0.47 Comm | 0.028459 | 0.028459 | 0.028459 | 0.0 | 2.83 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.02 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.10 Other | | 0.08945 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 1216338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216338 -385.0954 -385.0954 30.210864 -201.7779 189.0047 103.4058 -385.0954 0 1216400 -385.0955 -385.0955 5.5442667 1.615198 10.393492 4.6241096 -385.0955 0 1216500 -385.0955 -385.0955 -0.16423111 -0.58143424 0.096467941 -0.0077270222 -385.0955 0 1216600 -385.0955 -385.0955 -0.023722251 -0.031525471 -0.021452327 -0.018188955 -385.0955 0 1216700 -385.0955 -385.0955 -0.00075330747 -0.0010081822 -0.00045064615 -0.00080109409 -385.0955 0 1216800 -385.0955 -385.0955 -7.9159858e-07 -7.8165331e-07 -6.7391455e-07 -9.1922787e-07 -385.0955 0 1216892 -385.0955 -385.0955 4.901981e-08 6.5521203e-08 4.4572032e-08 3.6966196e-08 -385.0955 0 Loop time of 0.56861 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 = -385.095404826 -385.095503077 -385.095503077 Force two-norm initial, final = 0.228911 6.80205e-11 Force max component initial, final = 0.155552 5.05258e-11 Final line search alpha, max atom move = 1 5.05258e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49605 | 0.49605 | 0.49605 | 0.0 | 87.24 Neigh | 0.0063229 | 0.0063229 | 0.0063229 | 0.0 | 1.11 Comm | 0.015914 | 0.015914 | 0.015914 | 0.0 | 2.80 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.09 Other | | 0.04972 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22474 ave 22474 max 22474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22474 Ave neighs/atom = 193.741 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216892 -385.07817 -385.07817 69.850989 -228.28044 203.03222 234.80119 -385.07817 0 1216900 -385.07846 -385.07846 29.084716 47.358653 6.2173181 33.678176 -385.07846 0 1217000 -385.07854 -385.07854 0.41710624 0.53708685 -0.65776357 1.3719954 -385.07854 0 1217100 -385.07854 -385.07854 -0.83770446 -0.27162866 -0.80005359 -1.4414311 -385.07854 0 1217200 -385.07854 -385.07854 -0.053038114 -0.02131471 -0.13749221 -0.00030742396 -385.07854 0 1217300 -385.07854 -385.07854 -0.0059803304 -0.0077851009 -0.0069102238 -0.0032456666 -385.07854 0 1217400 -385.07854 -385.07854 -0.0034516842 -0.0056922232 0.0012284616 -0.0058912911 -385.07854 0 1217500 -385.07854 -385.07854 -0.0005677861 -0.00092705286 -0.0003057557 -0.00047054974 -385.07854 0 1217600 -385.07854 -385.07854 1.1987868e-06 -4.9876896e-05 0.00022465197 -0.00017117872 -385.07854 0 1217699 -385.07854 -385.07854 -1.1718926e-07 -5.7447334e-08 -1.5948926e-07 -1.3463117e-07 -385.07854 0 Loop time of 0.862232 on 1 procs for 807 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.078168829 -385.078544855 -385.078544855 Force two-norm initial, final = 0.303317 1.78003e-10 Force max component initial, final = 0.181014 1.22935e-10 Final line search alpha, max atom move = 1 1.22935e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74369 | 0.74369 | 0.74369 | 0.0 | 86.25 Neigh | 0.017175 | 0.017175 | 0.017175 | 0.0 | 1.99 Comm | 0.024794 | 0.024794 | 0.024794 | 0.0 | 2.88 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.10 Other | | 0.07555 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 1217699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217699 -385.05244 -385.05244 89.996665 -242.78572 201.77257 311.00315 -385.05244 0 1217700 -385.05251 -385.05251 -161.74477 -217.42109 -99.319754 -168.49348 -385.05251 0 1217800 -385.0531 -385.0531 -1.526903 4.6133187 -6.9945496 -2.1994781 -385.0531 0 1217900 -385.0531 -385.0531 -0.095048079 -0.075525064 0.30249953 -0.51211871 -385.0531 0 1218000 -385.0531 -385.0531 -0.018205671 -0.064810361 -0.028479777 0.038673124 -385.0531 0 1218100 -385.0531 -385.0531 0.012363067 0.013897894 0.010745488 0.012445817 -385.0531 0 1218200 -385.0531 -385.0531 -4.6798841e-06 -4.5383066e-06 -4.9753066e-06 -4.526039e-06 -385.0531 0 1218300 -385.0531 -385.0531 -3.8395578e-08 -4.7565693e-08 -2.7534581e-08 -4.008646e-08 -385.0531 0 1218372 -385.0531 -385.0531 -2.203371e-09 -2.9255671e-09 -1.2245463e-09 -2.4599997e-09 -385.0531 0 Loop time of 0.695046 on 1 procs for 673 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 = -385.052436702 -385.053098416 -385.053098416 Force two-norm initial, final = 0.352657 3.3634e-12 Force max component initial, final = 0.239776 2.25648e-12 Final line search alpha, max atom move = 1 2.25648e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59806 | 0.59806 | 0.59806 | 0.0 | 86.05 Neigh | 0.016226 | 0.016226 | 0.016226 | 0.0 | 2.33 Comm | 0.019777 | 0.019777 | 0.019777 | 0.0 | 2.85 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.03 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.09 Other | | 0.06017 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 1218372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218372 -385.02229 -385.02229 98.884715 -227.35246 187.44151 336.5651 -385.02229 0 1218400 -385.02305 -385.02305 -2.3606358 2.2272722 -6.3815528 -2.9276266 -385.02305 0 1218500 -385.02309 -385.02309 -0.28957204 -0.57086148 -0.32635743 0.028502786 -385.02309 0 1218600 -385.02309 -385.02309 -0.027363968 -0.054886294 -0.19268487 0.16547926 -385.02309 0 1218700 -385.02309 -385.02309 0.008269265 0.017184078 0.012594012 -0.0049702951 -385.02309 0 1218800 -385.02309 -385.02309 -0.0013800479 -0.0012740376 -0.0014454624 -0.0014206437 -385.02309 0 1218900 -385.02309 -385.02309 -8.4320059e-05 -0.0001012152 -6.1452728e-05 -9.0292245e-05 -385.02309 0 1219000 -385.02309 -385.02309 -2.8171632e-07 4.0128706e-08 -1.1960155e-06 3.1073785e-07 -385.02309 0 1219100 -385.02309 -385.02309 -7.5050523e-08 -2.3731718e-07 -1.1103939e-07 1.23205e-07 -385.02309 0 1219120 -385.02309 -385.02309 1.172262e-08 1.8162294e-08 1.1597417e-08 5.4081476e-09 -385.02309 0 Loop time of 0.793461 on 1 procs for 748 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 = -385.022285303 -385.023090493 -385.023090493 Force two-norm initial, final = 0.358644 3.12697e-11 Force max component initial, final = 0.259509 1.40096e-11 Final line search alpha, max atom move = 1 1.40096e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6805 | 0.6805 | 0.6805 | 0.0 | 85.76 Neigh | 0.020844 | 0.020844 | 0.020844 | 0.0 | 2.63 Comm | 0.02269 | 0.02269 | 0.02269 | 0.0 | 2.86 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.10 Other | | 0.06847 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1219120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219120 -384.99111 -384.99111 117.41355 -169.82725 168.98419 353.08372 -384.99111 0 1219200 -384.99192 -384.99192 -5.2664643 -24.060765 -0.706523 8.9678951 -384.99192 0 1219300 -384.99192 -384.99192 -1.2072518 -2.4923109 -2.1034242 0.97397961 -384.99192 0 1219400 -384.99192 -384.99192 -0.095536955 0.38934959 -0.42111289 -0.25484756 -384.99192 0 1219500 -384.99192 -384.99192 0.11099992 0.12755839 0.014942068 0.1904993 -384.99192 0 1219600 -384.99192 -384.99192 0.059614109 0.084915932 0.12699016 -0.033063761 -384.99192 0 1219700 -384.99192 -384.99192 -0.00035961241 0.001091305 0.0011425663 -0.0033127086 -384.99192 0 1219800 -384.99192 -384.99192 -0.00011653156 -0.00013585959 -0.00012362513 -9.0109945e-05 -384.99192 0 1219875 -384.99192 -384.99192 4.0748298e-06 3.2631982e-06 5.0717436e-06 3.8895477e-06 -384.99192 0 Loop time of 0.825829 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 = energy tolerance Energy initial, next-to-last, final = -384.991109951 -384.991924295 -384.991924295 Force two-norm initial, final = 0.344308 1.08909e-08 Force max component initial, final = 0.272274 3.91092e-09 Final line search alpha, max atom move = 1 3.91092e-09 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69073 | 0.69073 | 0.69073 | 0.0 | 83.64 Neigh | 0.039601 | 0.039601 | 0.039601 | 0.0 | 4.80 Comm | 0.024479 | 0.024479 | 0.024479 | 0.0 | 2.96 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.09 Other | | 0.07014 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 74 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 : 1219875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219875 -384.96175 -384.96175 134.1118 -84.736621 143.10907 343.96296 -384.96175 0 1219900 -384.96241 -384.96241 10.458262 31.329265 0.06093574 -0.015416207 -384.96241 0 1220000 -384.96246 -384.96246 2.2001852 8.1950684 5.4853459 -7.0798588 -384.96246 0 1220100 -384.96247 -384.96247 1.372935 0.35758804 3.1679647 0.59325233 -384.96247 0 1220200 -384.96247 -384.96247 0.17042266 -0.04459535 0.21648628 0.33937704 -384.96247 0 1220300 -384.96247 -384.96247 -0.00029971764 -0.0014405429 0.0027159821 -0.0021745921 -384.96247 0 1220400 -384.96247 -384.96247 -0.00014837873 0.00010505825 0.0002384665 -0.00078866094 -384.96247 0 1220500 -384.96247 -384.96247 -1.2435194e-06 4.7887194e-07 -8.5236899e-06 4.3142596e-06 -384.96247 0 1220600 -384.96247 -384.96247 -4.0108119e-08 -8.2549798e-08 -8.0894629e-08 4.312007e-08 -384.96247 0 1220666 -384.96247 -384.96247 -1.2634593e-09 -5.2952545e-09 1.7739962e-08 -1.6235085e-08 -384.96247 0 Loop time of 0.865297 on 1 procs for 791 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 = -384.96174571 -384.962465389 -384.962465389 Force two-norm initial, final = 0.309158 1.9161e-11 Force max component initial, final = 0.265269 1.36822e-11 Final line search alpha, max atom move = 1 1.36822e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73434 | 0.73434 | 0.73434 | 0.0 | 84.87 Neigh | 0.028702 | 0.028702 | 0.028702 | 0.0 | 3.32 Comm | 0.02552 | 0.02552 | 0.02552 | 0.0 | 2.95 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.09 Other | | 0.0758 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 1220666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220666 -384.93655 -384.93655 144.09774 -3.3094909 114.87344 320.72927 -384.93655 0 1220700 -384.93709 -384.93709 18.045188 28.912971 11.397387 13.825205 -384.93709 0 1220800 -384.93711 -384.93711 2.1825103 1.835809 2.0730694 2.6386525 -384.93711 0 1220900 -384.93712 -384.93712 0.17083079 0.12297974 0.01362364 0.37588899 -384.93712 0 1221000 -384.93712 -384.93712 -0.11034954 -0.10607295 -0.18112666 -0.043848995 -384.93712 0 1221100 -384.93712 -384.93712 -0.018771697 0.013098317 -0.044397773 -0.025015634 -384.93712 0 1221200 -384.93712 -384.93712 0.010082357 0.0055680088 0.0076198415 0.01705922 -384.93712 0 1221300 -384.93712 -384.93712 -0.00030696795 0.00017422117 -0.00021821144 -0.00087691358 -384.93712 0 1221346 -384.93712 -384.93712 2.928712e-05 -0.00019667797 4.9927283e-05 0.00023461205 -384.93712 0 Loop time of 0.696517 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 = -384.936548345 -384.937115379 -384.937115379 Force two-norm initial, final = 0.274848 2.60953e-07 Force max component initial, final = 0.247384 1.80956e-07 Final line search alpha, max atom move = 1 1.80956e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59418 | 0.59418 | 0.59418 | 0.0 | 85.31 Neigh | 0.021987 | 0.021987 | 0.021987 | 0.0 | 3.16 Comm | 0.02029 | 0.02029 | 0.02029 | 0.0 | 2.91 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.09 Other | | 0.0593 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 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 : 1221346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221346 -384.91755 -384.91755 131.86057 45.334425 82.964197 267.28308 -384.91755 0 1221400 -384.91788 -384.91788 -2.979207 13.667497 -9.9951368 -12.609981 -384.91788 0 1221500 -384.91789 -384.91789 0.31235931 -0.12792247 -0.072153971 1.1371544 -384.91789 0 1221600 -384.91789 -384.91789 -0.002541536 -0.05784601 0.40459582 -0.35437442 -384.91789 0 1221700 -384.91789 -384.91789 -0.002503868 -0.0024307812 -0.0027731467 -0.0023076761 -384.91789 0 1221768 -384.91789 -384.91789 -0.0078064448 -0.012789163 0.0027589717 -0.013389143 -384.91789 0 Loop time of 0.463888 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 = -384.917551255 -384.917885611 -384.917885611 Force two-norm initial, final = 0.226881 1.45649e-05 Force max component initial, final = 0.206191 1.03287e-05 Final line search alpha, max atom move = 1 1.03287e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39155 | 0.39155 | 0.39155 | 0.0 | 84.41 Neigh | 0.017892 | 0.017892 | 0.017892 | 0.0 | 3.86 Comm | 0.013623 | 0.013623 | 0.013623 | 0.0 | 2.94 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.10 Other | | 0.04031 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 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 : 1221768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221768 -384.90618 -384.90618 91.081749 50.531367 44.257084 178.4568 -384.90618 0 1221800 -384.90629 -384.90629 34.261796 11.916712 49.29029 41.578387 -384.90629 0 1221900 -384.9063 -384.9063 4.0242344 3.5770164 -1.4471499 9.9428367 -384.9063 0 1222000 -384.9063 -384.9063 0.3417676 0.49492367 0.24366241 0.28671672 -384.9063 0 1222100 -384.9063 -384.9063 -0.073712823 -0.045506636 0.0057209913 -0.18135282 -384.9063 0 1222200 -384.9063 -384.9063 0.0088209262 -0.0023581053 0.012614239 0.016206645 -384.9063 0 1222270 -384.9063 -384.9063 0.0020632504 0.0010956903 0.0012338402 0.0038602207 -384.9063 0 Loop time of 0.548993 on 1 procs for 502 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 = -384.906178209 -384.906300176 -384.906300176 Force two-norm initial, final = 0.150958 3.25879e-06 Force max component initial, final = 0.137685 2.97825e-06 Final line search alpha, max atom move = 1 2.97825e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45838 | 0.45838 | 0.45838 | 0.0 | 83.50 Neigh | 0.026081 | 0.026081 | 0.026081 | 0.0 | 4.75 Comm | 0.01653 | 0.01653 | 0.01653 | 0.0 | 3.01 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.09 Other | | 0.04739 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222270 -384.90309 -384.90309 30.446048 21.466424 0.89766517 68.974054 -384.90309 0 1222300 -384.9031 -384.9031 -0.76616215 3.3020965 -7.7306736 2.1300906 -384.9031 0 1222400 -384.90311 -384.90311 -0.71570317 -0.99663663 -0.4910085 -0.65946437 -384.90311 0 1222500 -384.90311 -384.90311 -0.38667289 -0.6286426 -0.05274082 -0.47863525 -384.90311 0 1222600 -384.90311 -384.90311 -0.045602135 -0.022832204 -0.047064407 -0.066909794 -384.90311 0 1222622 -384.90311 -384.90311 0.003260936 -0.0016524734 0.00077638491 0.010658897 -384.90311 0 Loop time of 0.351378 on 1 procs for 352 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 = -384.903091236 -384.903106931 -384.903106931 Force two-norm initial, final = 0.0566486 1.38436e-05 Force max component initial, final = 0.0532201 8.22422e-06 Final line search alpha, max atom move = 1 8.22422e-06 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3065 | 0.3065 | 0.3065 | 0.0 | 87.23 Neigh | 0.0035629 | 0.0035629 | 0.0035629 | 0.0 | 1.01 Comm | 0.01002 | 0.01002 | 0.01002 | 0.0 | 2.85 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.09 Other | | 0.0309 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 1222622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222622 -384.90808 -384.90808 -34.542253 -12.571451 -40.74334 -50.311968 -384.90808 0 1222700 -384.90814 -384.90814 -0.48586561 1.4847527 -1.4969144 -1.4454351 -384.90814 0 1222800 -384.90814 -384.90814 -0.049908405 -0.4310786 -0.16593463 0.44728802 -384.90814 0 1222900 -384.90814 -384.90814 -0.36637974 -0.89119388 -0.43440729 0.22646196 -384.90814 0 1223000 -384.90814 -384.90814 0.039596336 0.036980752 0.042348921 0.039459335 -384.90814 0 1223100 -384.90814 -384.90814 0.00028190241 0.0046071364 -0.0020082799 -0.0017531493 -384.90814 0 1223164 -384.90814 -384.90814 0.00032947109 0.00039392518 0.00025944223 0.00033504586 -384.90814 0 Loop time of 0.536633 on 1 procs for 542 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 = -384.90807739 -384.908137287 -384.908137287 Force two-norm initial, final = 0.0592443 5.2698e-07 Force max component initial, final = 0.0388216 3.03951e-07 Final line search alpha, max atom move = 1 3.03951e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46916 | 0.46916 | 0.46916 | 0.0 | 87.43 Neigh | 0.0050468 | 0.0050468 | 0.0050468 | 0.0 | 0.94 Comm | 0.015072 | 0.015072 | 0.015072 | 0.0 | 2.81 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.10 Other | | 0.04672 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 1223164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223164 -384.92024 -384.92024 -90.177911 -23.997039 -77.633568 -168.90313 -384.92024 0 1223200 -384.92048 -384.92048 4.5956172 4.7121616 4.6763514 4.3983386 -384.92048 0 1223300 -384.92049 -384.92049 0.85158364 0.64738309 0.80242723 1.1049406 -384.92049 0 1223400 -384.92049 -384.92049 -0.099185819 -1.3873841 -0.035371395 1.1251981 -384.92049 0 1223500 -384.92049 -384.92049 0.027217756 -0.073880143 0.028035465 0.12749794 -384.92049 0 1223600 -384.92049 -384.92049 3.3117168e-06 0.00025838692 -0.0001453801 -0.00010307167 -384.92049 0 1223700 -384.92049 -384.92049 2.6026234e-07 3.9489917e-06 -7.1902141e-06 4.0220095e-06 -384.92049 0 1223800 -384.92049 -384.92049 2.0821385e-07 4.4714088e-07 1.5817432e-07 1.9326367e-08 -384.92049 0 1223853 -384.92049 -384.92049 6.2228635e-08 -3.5298368e-08 2.2333419e-07 -1.3499196e-09 -384.92049 0 Loop time of 0.727552 on 1 procs for 689 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 = -384.920240687 -384.920491938 -384.920491938 Force two-norm initial, final = 0.155176 1.79385e-10 Force max component initial, final = 0.130324 1.72308e-10 Final line search alpha, max atom move = 1 1.72308e-10 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62921 | 0.62921 | 0.62921 | 0.0 | 86.48 Neigh | 0.012574 | 0.012574 | 0.012574 | 0.0 | 1.73 Comm | 0.020763 | 0.020763 | 0.020763 | 0.0 | 2.85 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.09 Other | | 0.06417 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223853 -384.93842 -384.93842 -126.18798 2.5360537 -108.77127 -272.32873 -384.93842 0 1223900 -384.93894 -384.93894 -18.80091 -32.973697 -18.809386 -4.6196458 -384.93894 0 1224000 -384.93895 -384.93895 -3.9235465 -4.9648525 -0.12004702 -6.68574 -384.93895 0 1224100 -384.93896 -384.93896 3.3541194 3.5006226 4.6576998 1.9040357 -384.93896 0 1224200 -384.93896 -384.93896 0.1674716 0.26372322 -0.10071271 0.33940429 -384.93896 0 1224249 -384.93896 -384.93896 0.025145962 0.039813309 -0.0044114282 0.040036005 -384.93896 0 Loop time of 0.425519 on 1 procs for 396 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.938420552 -384.938956477 -384.938956477 Force two-norm initial, final = 0.239087 7.19307e-05 Force max component initial, final = 0.210108 3.08894e-05 Final line search alpha, max atom move = 1 3.08894e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35242 | 0.35242 | 0.35242 | 0.0 | 82.82 Neigh | 0.02361 | 0.02361 | 0.02361 | 0.0 | 5.55 Comm | 0.012916 | 0.012916 | 0.012916 | 0.0 | 3.04 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.09 Other | | 0.03612 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 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 : 1224249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224249 -384.96143 -384.96143 -142.86084 60.647047 -136.91972 -352.30985 -384.96143 0 1224300 -384.96223 -384.96223 -3.3267652 -1.81597 -2.9933282 -5.1709973 -384.96223 0 1224400 -384.96225 -384.96225 3.0498437 1.7837268 3.4001962 3.965608 -384.96225 0 1224500 -384.96225 -384.96225 -0.8674917 -1.6062546 -0.72432132 -0.27189914 -384.96225 0 1224600 -384.96225 -384.96225 -0.27264447 -0.51481305 -0.21801759 -0.08510276 -384.96225 0 1224700 -384.96225 -384.96225 -0.15968462 -0.011172288 -0.085178363 -0.38270321 -384.96225 0 1224800 -384.96225 -384.96225 -0.0010523533 0.00026788933 -0.00047092898 -0.0029540203 -384.96225 0 1224900 -384.96225 -384.96225 -3.7989484e-06 -7.9144814e-06 -2.5989571e-06 -8.8340679e-07 -384.96225 0 1225000 -384.96225 -384.96225 -1.4708399e-08 -2.0011642e-08 -4.8672921e-07 4.6261565e-07 -384.96225 0 1225096 -384.96225 -384.96225 -3.8450016e-09 -6.6003406e-09 2.4623392e-09 -7.3970033e-09 -384.96225 0 Loop time of 0.878478 on 1 procs for 847 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 = -384.96142632 -384.962250576 -384.962250576 Force two-norm initial, final = 0.309355 8.39721e-12 Force max component initial, final = 0.271777 5.70651e-12 Final line search alpha, max atom move = 1 5.70651e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74885 | 0.74885 | 0.74885 | 0.0 | 85.24 Neigh | 0.025382 | 0.025382 | 0.025382 | 0.0 | 2.89 Comm | 0.025736 | 0.025736 | 0.025736 | 0.0 | 2.93 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.09 Other | | 0.07753 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 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 : 1225096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225096 -384.98771 -384.98771 -142.80096 126.67161 -162.8841 -392.19039 -384.98771 0 1225100 -384.98798 -384.98798 -394.49345 -530.57711 -141.42435 -511.4789 -384.98798 0 1225200 -384.98868 -384.98868 12.646004 -4.3243882 20.144662 22.11774 -384.98868 0 1225300 -384.98869 -384.98869 4.4641261 7.7138891 0.20706729 5.4714218 -384.98869 0 1225400 -384.98869 -384.98869 -0.0024992516 0.39195442 -0.023929405 -0.37552277 -384.98869 0 1225500 -384.98869 -384.98869 -0.0027704435 0.079326534 -0.043376033 -0.044261831 -384.98869 0 1225600 -384.98869 -384.98869 0.0014878309 0.00063377121 0.001088814 0.0027409074 -384.98869 0 1225700 -384.98869 -384.98869 5.7217848e-05 -0.00062163511 0.00022372675 0.0005695619 -384.98869 0 1225800 -384.98869 -384.98869 -6.2402074e-09 3.133702e-05 -8.0954228e-05 4.9598487e-05 -384.98869 0 1225900 -384.98869 -384.98869 3.0712449e-09 2.2874425e-08 -1.8426513e-08 4.7658233e-09 -384.98869 0 1225981 -384.98869 -384.98869 -1.3649405e-08 -1.8299549e-08 -1.2813714e-08 -9.834953e-09 -384.98869 0 Loop time of 0.936299 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 = -384.987714962 -384.988692908 -384.988692908 Force two-norm initial, final = 0.355624 2.06682e-11 Force max component initial, final = 0.302488 1.41088e-11 Final line search alpha, max atom move = 1 1.41088e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77846 | 0.77846 | 0.77846 | 0.0 | 83.14 Neigh | 0.047074 | 0.047074 | 0.047074 | 0.0 | 5.03 Comm | 0.02894 | 0.02894 | 0.02894 | 0.0 | 3.09 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.09 Other | | 0.08077 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225981 -385.01466 -385.01466 -129.9078 181.47255 -183.84243 -387.35351 -385.01466 0 1226000 -385.01552 -385.01552 -16.439989 -25.477525 -10.640491 -13.201951 -385.01552 0 1226100 -385.01564 -385.01564 0.91274608 16.045562 -10.87021 -2.4371138 -385.01564 0 1226200 -385.01564 -385.01564 -0.049357041 0.47342367 -0.44272177 -0.17877303 -385.01564 0 1226300 -385.01564 -385.01564 0.34548233 0.38604925 0.2202217 0.43017605 -385.01564 0 1226313 -385.01564 -385.01564 -0.007568769 -0.015145859 -0.019580434 0.012019985 -385.01564 0 Loop time of 0.36287 on 1 procs for 332 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 = -385.014658139 -385.015643881 -385.015643881 Force two-norm initial, final = 0.371624 4.12489e-05 Force max component initial, final = 0.298707 1.50991e-05 Final line search alpha, max atom move = 1 1.50991e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29551 | 0.29551 | 0.29551 | 0.0 | 81.44 Neigh | 0.025354 | 0.025354 | 0.025354 | 0.0 | 6.99 Comm | 0.011258 | 0.011258 | 0.011258 | 0.0 | 3.10 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.10 Other | | 0.03031 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226313 -385.03856 -385.03856 -100.74438 216.44744 -196.62723 -322.05335 -385.03856 0 1226400 -385.03925 -385.03925 -0.84100357 -1.9772317 8.9345359 -9.4803149 -385.03925 0 1226500 -385.03926 -385.03926 0.34177265 0.39121049 0.47935328 0.15475419 -385.03926 0 1226600 -385.03926 -385.03926 0.36717301 0.32895172 0.5764375 0.19612982 -385.03926 0 1226700 -385.03926 -385.03926 -0.13629581 -0.18596231 -0.103803 -0.11912212 -385.03926 0 1226800 -385.03926 -385.03926 0.035420023 -0.044843829 0.11536915 0.03573475 -385.03926 0 1226900 -385.03926 -385.03926 0.01581509 -0.009102939 0.029554643 0.026993565 -385.03926 0 1227000 -385.03926 -385.03926 0.024217833 -0.010555009 0.056098477 0.027110032 -385.03926 0 1227100 -385.03926 -385.03926 -0.015857764 -0.015644193 -0.0017229447 -0.030206155 -385.03926 0 1227186 -385.03926 -385.03926 -1.8650975e-05 -1.6623632e-05 -1.4560709e-05 -2.4768585e-05 -385.03926 0 Loop time of 0.917436 on 1 procs for 873 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 = -385.038555903 -385.039263827 -385.039263827 Force two-norm initial, final = 0.345058 3.85966e-08 Force max component initial, final = 0.248308 1.90992e-08 Final line search alpha, max atom move = 1 1.90992e-08 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77893 | 0.77893 | 0.77893 | 0.0 | 84.90 Neigh | 0.02936 | 0.02936 | 0.02936 | 0.0 | 3.20 Comm | 0.027337 | 0.027337 | 0.027337 | 0.0 | 2.98 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.10 Other | | 0.08078 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 Neighbor list builds = 58 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 : 1227186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227186 -385.05454 -385.05454 -50.356658 232.1815 -196.07495 -187.17652 -385.05454 0 1227200 -385.05479 -385.05479 28.128631 13.792383 5.241006 65.352503 -385.05479 0 1227300 -385.05484 -385.05484 -2.9619682 -1.0659981 -7.5525362 -0.26737025 -385.05484 0 1227400 -385.05484 -385.05484 0.27910161 0.51706972 -0.39369303 0.71392814 -385.05484 0 1227500 -385.05484 -385.05484 0.34412186 0.49911228 -0.10827952 0.64153283 -385.05484 0 1227600 -385.05484 -385.05484 0.087875574 0.13172389 0.080996073 0.050906756 -385.05484 0 1227700 -385.05484 -385.05484 0.028215625 0.027767996 0.03767408 0.019204799 -385.05484 0 1227800 -385.05484 -385.05484 0.0015414408 -0.0021369001 0.0018058834 0.004955339 -385.05484 0 1227900 -385.05484 -385.05484 -0.0014263657 -0.0055367779 -0.0037935528 0.0050512334 -385.05484 0 1228000 -385.05484 -385.05484 1.1514468e-07 1.2550249e-05 -5.4239282e-06 -6.7808868e-06 -385.05484 0 1228072 -385.05484 -385.05484 6.1830219e-09 -9.8395142e-09 -1.0969603e-08 3.9358183e-08 -385.05484 0 Loop time of 0.876552 on 1 procs for 886 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 = -385.054541807 -385.054841818 -385.054841818 Force two-norm initial, final = 0.279775 6.12167e-11 Force max component initial, final = 0.178992 3.03445e-11 Final line search alpha, max atom move = 1 3.03445e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76047 | 0.76047 | 0.76047 | 0.0 | 86.76 Neigh | 0.012007 | 0.012007 | 0.012007 | 0.0 | 1.37 Comm | 0.025053 | 0.025053 | 0.025053 | 0.0 | 2.86 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.09 Other | | 0.07802 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228072 -385.05784 -385.05784 16.284863 230.05495 -180.25994 -0.94042167 -385.05784 0 1228100 -385.0579 -385.0579 2.2573516 9.9727243 4.7761913 -7.9768607 -385.0579 0 1228200 -385.0579 -385.0579 -0.94334573 -0.48767055 -0.92874605 -1.4136206 -385.0579 0 1228300 -385.0579 -385.0579 0.107643 0.14864504 0.12715842 0.047125536 -385.0579 0 1228400 -385.0579 -385.0579 -0.014578962 0.02041925 0.025452009 -0.089608144 -385.0579 0 1228405 -385.0579 -385.0579 -0.01045703 -0.017798945 -0.059801006 0.046228863 -385.0579 0 Loop time of 0.328972 on 1 procs for 333 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.057838792 -385.0579029 -385.0579029 Force two-norm initial, final = 0.2258 6.62295e-05 Force max component initial, final = 0.177342 4.61107e-05 Final line search alpha, max atom move = 1 4.61107e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28709 | 0.28709 | 0.28709 | 0.0 | 87.27 Neigh | 0.0026872 | 0.0026872 | 0.0026872 | 0.0 | 0.82 Comm | 0.0093789 | 0.0093789 | 0.0093789 | 0.0 | 2.85 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.12 Other | | 0.02935 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 1228405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228405 -385.04519 -385.04519 95.293736 210.11959 -149.95348 225.7151 -385.04519 0 1228500 -385.0455 -385.0455 -2.1667196 -15.157405 -2.8350393 11.492285 -385.0455 0 1228600 -385.0455 -385.0455 0.0057926126 -1.5643718 0.4887528 1.0929968 -385.0455 0 1228700 -385.0455 -385.0455 -0.64599018 -0.3394755 -0.81196898 -0.78652606 -385.0455 0 1228800 -385.0455 -385.0455 0.028064316 0.048829021 0.17239339 -0.13702947 -385.0455 0 1228900 -385.0455 -385.0455 0.0014818727 0.0065648658 -0.0072405726 0.0051213249 -385.0455 0 1229000 -385.0455 -385.0455 0.00018345615 5.4581432e-05 0.00027533944 0.00022044758 -385.0455 0 1229074 -385.0455 -385.0455 9.3529631e-07 -3.8414956e-06 6.9610446e-06 -3.1366011e-07 -385.0455 0 Loop time of 0.708098 on 1 procs for 669 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 = -385.045185895 -385.045504764 -385.045504764 Force two-norm initial, final = 0.270019 7.59328e-09 Force max component initial, final = 0.173999 5.36785e-09 Final line search alpha, max atom move = 1 5.36785e-09 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61114 | 0.61114 | 0.61114 | 0.0 | 86.31 Neigh | 0.012115 | 0.012115 | 0.012115 | 0.0 | 1.71 Comm | 0.020461 | 0.020461 | 0.020461 | 0.0 | 2.89 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.10 Other | | 0.06355 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 1229074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229074 -385.01604 -385.01604 168.98393 167.92856 -111.18416 450.2074 -385.01604 0 1229100 -385.01709 -385.01709 13.182347 29.650081 -26.729005 36.625964 -385.01709 0 1229200 -385.01724 -385.01724 -0.68138648 6.6139569 -3.0176309 -5.6404855 -385.01724 0 1229300 -385.01724 -385.01724 -1.1634761 -1.1363276 -1.6190861 -0.7350146 -385.01724 0 1229400 -385.01724 -385.01724 -0.53563557 -1.3081723 -0.17571894 -0.12301546 -385.01724 0 1229500 -385.01724 -385.01724 0.10875829 0.067240033 0.11938199 0.13965284 -385.01724 0 1229600 -385.01724 -385.01724 -0.15634344 -0.20615569 -0.11401105 -0.14886357 -385.01724 0 1229700 -385.01724 -385.01724 0.001132281 0.03183097 0.020497612 -0.048931739 -385.01724 0 1229800 -385.01724 -385.01724 -0.010924415 -0.02017895 -0.0064104934 -0.0061838029 -385.01724 0 1229900 -385.01724 -385.01724 -0.0019897316 0.00099426395 -0.0044837896 -0.0024796693 -385.01724 0 1230000 -385.01724 -385.01724 1.9950697e-06 2.3967433e-06 7.8469456e-06 -4.2584798e-06 -385.01724 0 1230100 -385.01724 -385.01724 6.2579537e-07 1.0446204e-06 3.8701804e-07 4.4574765e-07 -385.01724 0 1230188 -385.01724 -385.01724 -1.1026413e-08 8.6289498e-09 4.6216159e-08 -8.7924347e-08 -385.01724 0 Loop time of 1.12832 on 1 procs for 1114 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 = -385.016039303 -385.017239028 -385.017239028 Force two-norm initial, final = 0.396327 7.80592e-11 Force max component initial, final = 0.347089 6.77765e-11 Final line search alpha, max atom move = 1 6.77765e-11 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96574 | 0.96574 | 0.96574 | 0.0 | 85.59 Neigh | 0.028999 | 0.028999 | 0.028999 | 0.0 | 2.57 Comm | 0.032949 | 0.032949 | 0.032949 | 0.0 | 2.92 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.09 Other | | 0.09938 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 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 : 1230188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230188 -384.97286 -384.97286 223.45939 107.55756 -73.812572 636.63317 -384.97286 0 1230200 -384.9748 -384.9748 7.9722824 -15.346416 39.946416 -0.6831533 -384.9748 0 1230300 -384.97524 -384.97524 -0.071399714 -4.6711387 -2.8321539 7.2890935 -384.97524 0 1230400 -384.97525 -384.97525 -0.3913451 -2.7521279 0.55056757 1.027525 -384.97525 0 1230500 -384.97525 -384.97525 -0.28662442 -0.042136389 -0.1000072 -0.71772966 -384.97525 0 1230600 -384.97525 -384.97525 0.057025871 0.13715117 -0.017911223 0.051837665 -384.97525 0 1230700 -384.97525 -384.97525 0.029922515 0.058672426 -0.0054208128 0.036515932 -384.97525 0 1230800 -384.97525 -384.97525 0.012259859 0.0011879155 0.019053686 0.016537975 -384.97525 0 1230900 -384.97525 -384.97525 0.00058367948 -0.00044793707 -0.00068958873 0.0028885643 -384.97525 0 1231000 -384.97525 -384.97525 3.1832314e-06 -8.374075e-06 2.0345332e-05 -2.421563e-06 -384.97525 0 1231100 -384.97525 -384.97525 3.8755774e-07 -1.3249216e-06 2.3055234e-06 1.8207145e-07 -384.97525 0 1231200 -384.97525 -384.97525 -6.8541002e-09 -8.8821249e-09 -5.2644433e-09 -6.4157325e-09 -384.97525 0 1231234 -384.97525 -384.97525 -1.6372191e-09 1.4092956e-09 -7.8893259e-09 1.5683728e-09 -384.97525 0 Loop time of 1.04289 on 1 procs for 1046 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 = -384.972858559 -384.975248298 -384.975248298 Force two-norm initial, final = 0.526972 6.63381e-12 Force max component initial, final = 0.490905 6.08561e-12 Final line search alpha, max atom move = 1 6.08561e-12 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88528 | 0.88528 | 0.88528 | 0.0 | 84.89 Neigh | 0.034783 | 0.034783 | 0.034783 | 0.0 | 3.34 Comm | 0.03113 | 0.03113 | 0.03113 | 0.0 | 2.99 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.09 Other | | 0.09054 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231234 -384.91975 -384.91975 252.37642 39.307824 -40.673613 758.49506 -384.91975 0 1231300 -384.9231 -384.9231 -7.1423539 2.8552933 -1.0458239 -23.236531 -384.9231 0 1231400 -384.92316 -384.92316 -2.0797214 -2.9950848 -0.84803734 -2.396042 -384.92316 0 1231500 -384.92316 -384.92316 -0.88313818 -1.424397 -0.94391299 -0.28110449 -384.92316 0 1231600 -384.92316 -384.92316 -0.079035065 -0.09809625 -0.030311716 -0.10869723 -384.92316 0 1231700 -384.92316 -384.92316 0.17147521 0.1724215 0.25131964 0.090684479 -384.92316 0 1231781 -384.92316 -384.92316 -0.027544836 -0.050129069 -0.039517261 0.0070118231 -384.92316 0 Loop time of 0.597988 on 1 procs for 547 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 = -384.919752197 -384.923159768 -384.923159768 Force two-norm initial, final = 0.619874 4.97499e-05 Force max component initial, final = 0.58501 3.868e-05 Final line search alpha, max atom move = 1 3.868e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48626 | 0.48626 | 0.48626 | 0.0 | 81.32 Neigh | 0.040531 | 0.040531 | 0.040531 | 0.0 | 6.78 Comm | 0.018928 | 0.018928 | 0.018928 | 0.0 | 3.17 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.10 Other | | 0.05159 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 87 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231781 -384.861 -384.861 261.79954 -25.446616 -16.044095 826.88934 -384.861 0 1231800 -384.86466 -384.86466 -134.11244 -296.1646 66.101188 -172.27391 -384.86466 0 1231900 -384.865 -384.865 1.3402505 -5.0899256 -14.927069 24.037746 -384.865 0 1232000 -384.86501 -384.86501 0.5912156 -2.9924657 1.598486 3.1676265 -384.86501 0 1232100 -384.86501 -384.86501 0.23139537 0.47886917 0.20598735 0.0093295976 -384.86501 0 1232200 -384.86501 -384.86501 0.078560722 0.18910123 0.088251857 -0.041670925 -384.86501 0 1232300 -384.86501 -384.86501 0.051434121 0.057445442 -0.025899074 0.12275599 -384.86501 0 1232400 -384.86501 -384.86501 0.0096321267 0.026843473 0.0047023497 -0.0026494429 -384.86501 0 1232500 -384.86501 -384.86501 -0.022116938 -0.022901964 -0.021430512 -0.022018337 -384.86501 0 1232600 -384.86501 -384.86501 1.7534281e-06 -1.5351774e-07 6.4778178e-05 -5.9364377e-05 -384.86501 0 1232700 -384.86501 -384.86501 6.4356299e-07 1.0597169e-07 -3.2272658e-07 2.1474439e-06 -384.86501 0 1232730 -384.86501 -384.86501 8.0266456e-08 7.480912e-08 7.6246341e-08 8.9743907e-08 -384.86501 0 Loop time of 1.00444 on 1 procs for 949 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 = -384.860999814 -384.86501423 -384.86501423 Force two-norm initial, final = 0.676447 1.31076e-10 Force max component initial, final = 0.637932 6.92208e-11 Final line search alpha, max atom move = 1 6.92208e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84318 | 0.84318 | 0.84318 | 0.0 | 83.95 Neigh | 0.041545 | 0.041545 | 0.041545 | 0.0 | 4.14 Comm | 0.030587 | 0.030587 | 0.030587 | 0.0 | 3.05 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.10 Other | | 0.08796 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 80 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 : 1232730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232730 -384.80042 -384.80042 254.85072 -79.94149 -2.7532224 847.24686 -384.80042 0 1232800 -384.80452 -384.80452 25.892836 27.924613 -1.0852555 50.83915 -384.80452 0 1232900 -384.8046 -384.8046 -0.26261039 -0.36865531 0.97932285 -1.3984987 -384.8046 0 1233000 -384.8046 -384.8046 0.69122639 -0.23861379 0.66500296 1.64729 -384.8046 0 1233100 -384.8046 -384.8046 -0.049650131 0.1490748 -0.10721957 -0.19080562 -384.8046 0 1233200 -384.8046 -384.8046 -0.30524103 -0.37486279 -0.43668156 -0.10417873 -384.8046 0 1233300 -384.8046 -384.8046 0.040549908 -0.10891913 0.30138314 -0.070814289 -384.8046 0 1233400 -384.8046 -384.8046 -0.16881985 -0.034916364 -0.21000081 -0.26154236 -384.8046 0 1233500 -384.8046 -384.8046 -0.17577637 -0.10171588 -0.27390651 -0.15170671 -384.8046 0 1233600 -384.8046 -384.8046 -0.01272958 -0.016686275 0.026270053 -0.047772518 -384.8046 0 1233700 -384.8046 -384.8046 -0.001638573 -0.00099366179 -0.00061100513 -0.0033110521 -384.8046 0 1233800 -384.8046 -384.8046 -0.00019575393 -0.00023412065 -6.9602521e-05 -0.00028353861 -384.8046 0 1233810 -384.8046 -384.8046 -0.00023763143 0.0043705041 -0.0024588753 -0.0026245231 -384.8046 0 Loop time of 1.15717 on 1 procs for 1080 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 = -384.800422973 -384.804599861 -384.804599861 Force two-norm initial, final = 0.696448 4.38795e-06 Force max component initial, final = 0.653818 3.3744e-06 Final line search alpha, max atom move = 1 3.3744e-06 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96339 | 0.96339 | 0.96339 | 0.0 | 83.25 Neigh | 0.056128 | 0.056128 | 0.056128 | 0.0 | 4.85 Comm | 0.035203 | 0.035203 | 0.035203 | 0.0 | 3.04 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.09 Other | | 0.1012 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233810 -384.7412 -384.7412 242.77241 -115.63532 3.5132212 840.43935 -384.7412 0 1233900 -384.74517 -384.74517 -17.73132 -82.082891 5.3565091 23.532421 -384.74517 0 1234000 -384.74522 -384.74522 -0.076081405 1.786128 2.9611966 -4.9755688 -384.74522 0 1234100 -384.74522 -384.74522 -0.023406844 0.49655076 0.16343804 -0.73020933 -384.74522 0 1234200 -384.74522 -384.74522 -0.036211835 -0.040630467 -0.052427028 -0.015578009 -384.74522 0 1234300 -384.74522 -384.74522 -0.0039336891 9.1568467e-05 -0.0078022298 -0.004090406 -384.74522 0 1234400 -384.74522 -384.74522 -0.00056894866 -0.00057595007 -0.00066873531 -0.00046216061 -384.74522 0 1234500 -384.74522 -384.74522 -3.9183367e-06 2.6201813e-06 -8.4365165e-06 -5.938675e-06 -384.74522 0 1234554 -384.74522 -384.74522 -8.7975003e-07 -3.2022235e-07 -1.4145513e-06 -9.0447642e-07 -384.74522 0 Loop time of 0.788419 on 1 procs for 744 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 = -384.741201164 -384.74521934 -384.74521934 Force two-norm initial, final = 0.693087 1.50064e-09 Force max component initial, final = 0.64874 1.09216e-09 Final line search alpha, max atom move = 1 1.09216e-09 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64556 | 0.64556 | 0.64556 | 0.0 | 81.88 Neigh | 0.050016 | 0.050016 | 0.050016 | 0.0 | 6.34 Comm | 0.024776 | 0.024776 | 0.024776 | 0.0 | 3.14 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.09 Other | | 0.06723 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 108 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234554 -384.68603 -384.68603 228.32536 -129.68944 5.2005994 809.46491 -384.68603 0 1234600 -384.68949 -384.68949 -1.321688 6.3825871 -5.7053993 -4.6422519 -384.68949 0 1234700 -384.68958 -384.68958 1.6805642 3.7957954 2.7671012 -1.521204 -384.68958 0 1234800 -384.68958 -384.68958 2.9953104 4.1255131 4.2109946 0.64942343 -384.68958 0 1234900 -384.68958 -384.68958 0.042017921 1.0510146 1.3934237 -2.3183845 -384.68958 0 1235000 -384.68958 -384.68958 0.13772612 0.061541504 0.058004272 0.29363258 -384.68958 0 1235100 -384.68958 -384.68958 0.14693814 0.15771406 0.28987924 -0.0067788723 -384.68958 0 1235200 -384.68958 -384.68958 0.19196752 0.068918986 0.41396298 0.093020599 -384.68958 0 1235300 -384.68958 -384.68958 0.0099978224 0.012191019 0.0098624898 0.0079399586 -384.68958 0 1235400 -384.68958 -384.68958 -0.00019165828 -0.00033919175 -0.0005065176 0.0002707345 -384.68958 0 1235500 -384.68958 -384.68958 -7.0939478e-05 -0.00013062764 2.9678986e-05 -0.00011186978 -384.68958 0 1235547 -384.68958 -384.68958 1.44548e-06 -1.2457156e-06 3.8343916e-07 5.1987166e-06 -384.68958 0 Loop time of 1.03111 on 1 procs for 993 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 = -384.68602998 -384.689581343 -384.689581343 Force two-norm initial, final = 0.667679 1.64623e-08 Force max component initial, final = 0.625003 4.01331e-09 Final line search alpha, max atom move = 1 4.01331e-09 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87573 | 0.87573 | 0.87573 | 0.0 | 84.93 Neigh | 0.032646 | 0.032646 | 0.032646 | 0.0 | 3.17 Comm | 0.030775 | 0.030775 | 0.030775 | 0.0 | 2.98 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.09 Other | | 0.0908 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 68 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 : 1235547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235547 -384.70575 -384.70575 -86.057666 -36.535176 51.127668 -272.76549 -384.70575 0 1235600 -384.70609 -384.70609 12.26021 3.1114475 13.904421 19.764761 -384.70609 0 1235700 -384.7061 -384.7061 -0.29973851 -3.4493789 1.4372915 1.1128719 -384.7061 0 1235800 -384.7061 -384.7061 0.29004576 -0.093833686 0.050234356 0.91373662 -384.7061 0 1235900 -384.7061 -384.7061 0.29808736 0.23766252 0.51134967 0.14524989 -384.7061 0 1236000 -384.7061 -384.7061 -0.016789485 -0.0097923153 -0.0074088216 -0.033167317 -384.7061 0 1236100 -384.7061 -384.7061 0.0016224551 0.023203261 0.01772835 -0.036064245 -384.7061 0 1236200 -384.7061 -384.7061 -0.012326357 -0.018395899 -0.018995495 0.00041232313 -384.7061 0 1236300 -384.7061 -384.7061 -3.8958025e-05 5.798724e-05 2.1456358e-05 -0.00019631767 -384.7061 0 1236400 -384.7061 -384.7061 -4.8378471e-07 -1.2136828e-06 -1.9087915e-07 -4.679218e-08 -384.7061 0 1236412 -384.7061 -384.7061 -2.5631847e-07 -2.9526048e-07 -8.7468454e-07 4.0098961e-07 -384.7061 0 Loop time of 0.910061 on 1 procs for 865 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 = -384.705751919 -384.706103021 -384.706103021 Force two-norm initial, final = 0.224079 4.12913e-09 Force max component initial, final = 0.210665 1.1705e-09 Final line search alpha, max atom move = 1 1.1705e-09 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7781 | 0.7781 | 0.7781 | 0.0 | 85.50 Neigh | 0.022364 | 0.022364 | 0.022364 | 0.0 | 2.46 Comm | 0.026853 | 0.026853 | 0.026853 | 0.0 | 2.95 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.09 Other | | 0.08172 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236412 -384.65362 -384.65362 207.15414 -125.38762 9.4534215 737.39662 -384.65362 0 1236500 -384.65646 -384.65646 -10.841654 -5.1940838 -5.3217859 -22.009092 -384.65646 0 1236600 -384.6565 -384.6565 -6.7522982 -2.3674221 -2.1831524 -15.70632 -384.6565 0 1236700 -384.6565 -384.6565 -1.3011401 -0.028423686 0.09336177 -3.9683583 -384.6565 0 1236800 -384.6565 -384.6565 -0.21892053 -0.14524316 -0.52663708 0.015118661 -384.6565 0 1236900 -384.6565 -384.6565 -0.089201677 -0.096791819 0.046114694 -0.21692791 -384.6565 0 1236982 -384.6565 -384.6565 -0.071603991 -0.053822044 -0.068236162 -0.092753769 -384.6565 0 Loop time of 0.679004 on 1 procs for 570 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.653623088 -384.656501993 -384.656501993 Force two-norm initial, final = 0.607981 0.000102454 Force max component initial, final = 0.569451 7.16178e-05 Final line search alpha, max atom move = 1 7.16178e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51 | 0.51 | 0.51 | 0.0 | 75.11 Neigh | 0.091657 | 0.091657 | 0.091657 | 0.0 | 13.50 Comm | 0.023189 | 0.023189 | 0.023189 | 0.0 | 3.42 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.08 Other | | 0.05346 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 195 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236982 -384.61156 -384.61156 204.80277 -76.782674 21.712057 669.47893 -384.61156 0 1237000 -384.61361 -384.61361 -32.279702 -76.206093 -44.140654 23.507642 -384.61361 0 1237100 -384.61383 -384.61383 3.7944907 4.151599 1.3372544 5.8946187 -384.61383 0 1237200 -384.61383 -384.61383 0.31264478 0.43153027 0.12227929 0.3841248 -384.61383 0 1237300 -384.61383 -384.61383 0.34769894 0.22290076 0.34511449 0.47508157 -384.61383 0 1237400 -384.61383 -384.61383 -0.3639094 -0.17018464 -0.43648944 -0.48505412 -384.61383 0 1237500 -384.61383 -384.61383 -0.41683792 -0.8048667 -0.38251706 -0.063130023 -384.61383 0 1237600 -384.61383 -384.61383 0.17642347 0.14779279 0.33640948 0.045068141 -384.61383 0 1237700 -384.61383 -384.61383 -0.017218692 0.12547547 -0.074007317 -0.10312422 -384.61383 0 1237800 -384.61383 -384.61383 -0.0031768989 -0.0043707226 -0.0029841553 -0.0021758188 -384.61383 0 1237900 -384.61383 -384.61383 -0.00080745364 -0.00084205463 -0.0010281054 -0.0005522009 -384.61383 0 1238000 -384.61383 -384.61383 -4.1776508e-05 -1.3354868e-05 -0.00014548947 3.3514818e-05 -384.61383 0 1238100 -384.61383 -384.61383 -3.5189759e-05 -2.7909407e-05 -2.6615396e-05 -5.1044476e-05 -384.61383 0 1238173 -384.61383 -384.61383 5.8108262e-10 9.930653e-09 7.3080806e-09 -1.5495486e-08 -384.61383 0 Loop time of 1.24376 on 1 procs for 1191 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 = -384.61156253 -384.613828855 -384.613828855 Force two-norm initial, final = 0.546831 2.18067e-11 Force max component initial, final = 0.517134 1.1968e-11 Final line search alpha, max atom move = 1 1.1968e-11 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0629 | 1.0629 | 1.0629 | 0.0 | 85.46 Neigh | 0.032572 | 0.032572 | 0.032572 | 0.0 | 2.62 Comm | 0.036683 | 0.036683 | 0.036683 | 0.0 | 2.95 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.02 Modify | 0.0012424 | 0.0012424 | 0.0012424 | 0.0 | 0.10 Other | | 0.1102 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238173 -384.57718 -384.57718 183.72103 -42.72081 22.150897 571.73301 -384.57718 0 1238200 -384.57869 -384.57869 -17.351239 -27.641548 -18.3805 -6.0316679 -384.57869 0 1238300 -384.57883 -384.57883 0.88864463 -0.27962834 1.8135904 1.1319719 -384.57883 0 1238400 -384.57883 -384.57883 -0.035391125 -0.7242682 -0.43895341 1.0570482 -384.57883 0 1238500 -384.57883 -384.57883 -0.094953864 -0.10706073 -0.008476455 -0.16932441 -384.57883 0 1238600 -384.57883 -384.57883 -0.0047444712 -0.0033929786 -0.024500372 0.013659937 -384.57883 0 1238700 -384.57883 -384.57883 0.012697979 0.01273343 0.018228435 0.0071320725 -384.57883 0 1238800 -384.57883 -384.57883 -0.001464829 0.0010872417 -0.0011742486 -0.00430748 -384.57883 0 1238900 -384.57883 -384.57883 0.00012238524 0.00015519979 0.0001029091 0.00010904683 -384.57883 0 1239000 -384.57883 -384.57883 1.8892238e-06 1.8679831e-06 1.7904715e-06 2.0092169e-06 -384.57883 0 1239067 -384.57883 -384.57883 5.2698762e-09 1.0525478e-08 -8.4879531e-09 1.3772104e-08 -384.57883 0 Loop time of 0.943482 on 1 procs for 894 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.577179973 -384.578826702 -384.578826702 Force two-norm initial, final = 0.46469 1.76621e-11 Force max component initial, final = 0.441739 1.064e-11 Final line search alpha, max atom move = 1 1.064e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80152 | 0.80152 | 0.80152 | 0.0 | 84.95 Neigh | 0.029469 | 0.029469 | 0.029469 | 0.0 | 3.12 Comm | 0.027778 | 0.027778 | 0.027778 | 0.0 | 2.94 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.10 Other | | 0.08362 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239067 -384.5504 -384.5504 149.13777 -32.421619 17.766226 462.0687 -384.5504 0 1239100 -384.55135 -384.55135 -31.327014 -28.838053 -39.58826 -25.55473 -384.55135 0 1239200 -384.55142 -384.55142 -16.642681 -22.48338 -24.732144 -2.7125197 -384.55142 0 1239300 -384.55142 -384.55142 -3.2051863 -4.0372599 -4.3159312 -1.2623677 -384.55142 0 1239400 -384.55142 -384.55142 -0.17830208 -0.065527531 -0.50844381 0.0390651 -384.55142 0 1239500 -384.55142 -384.55142 -0.694491 -1.1006909 -0.52270742 -0.46007472 -384.55142 0 1239600 -384.55142 -384.55142 -0.093486996 0.01423705 -0.19419227 -0.10050577 -384.55142 0 1239700 -384.55142 -384.55142 -0.026069527 0.073588871 -0.0788681 -0.072929351 -384.55142 0 1239800 -384.55142 -384.55142 -0.00051083907 -0.0021946106 0.00046693175 0.00019516164 -384.55142 0 1239900 -384.55142 -384.55142 -0.0014185762 -0.0014381597 -0.0016873334 -0.0011302355 -384.55142 0 1240000 -384.55142 -384.55142 -1.004684e-05 -8.8792999e-06 6.9562427e-05 -9.0823647e-05 -384.55142 0 1240100 -384.55142 -384.55142 -2.0624239e-06 -4.6155494e-06 -3.4863809e-07 -1.2230841e-06 -384.55142 0 1240182 -384.55142 -384.55142 2.3145401e-08 -8.228163e-09 2.1593944e-07 -1.3827508e-07 -384.55142 0 Loop time of 1.22747 on 1 procs for 1115 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 = -384.550396131 -384.551421529 -384.551421529 Force two-norm initial, final = 0.374663 2.01547e-10 Force max component initial, final = 0.357092 1.6691e-10 Final line search alpha, max atom move = 1 1.6691e-10 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0032 | 1.0032 | 1.0032 | 0.0 | 81.73 Neigh | 0.078315 | 0.078315 | 0.078315 | 0.0 | 6.38 Comm | 0.03901 | 0.03901 | 0.03901 | 0.0 | 3.18 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.02 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.09 Other | | 0.1057 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 162 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240182 -384.53103 -384.53103 103.21808 -37.679554 9.8879046 337.44588 -384.53103 0 1240200 -384.5315 -384.5315 -4.4914122 5.6742484 -1.5893187 -17.559166 -384.5315 0 1240300 -384.53155 -384.53155 -3.6651318 -2.3542653 -2.2235423 -6.4175877 -384.53155 0 1240400 -384.53156 -384.53156 -1.477969 0.38147969 0.32769794 -5.1430845 -384.53156 0 1240500 -384.53156 -384.53156 -0.3236433 -0.010653211 0.033716829 -0.99399351 -384.53156 0 1240600 -384.53156 -384.53156 0.06077429 0.060239643 0.065222648 0.05686058 -384.53156 0 1240700 -384.53156 -384.53156 0.083707023 0.07258929 0.087861917 0.090669863 -384.53156 0 1240800 -384.53156 -384.53156 0.00093689702 -0.0086500613 -0.00098241797 0.01244317 -384.53156 0 1240900 -384.53156 -384.53156 0.034653873 0.028430228 0.031864291 0.043667101 -384.53156 0 1241000 -384.53156 -384.53156 -0.00014361166 -0.00038107817 -2.3695122e-05 -2.6061681e-05 -384.53156 0 1241100 -384.53156 -384.53156 6.6933957e-08 1.7530647e-08 5.3980238e-08 1.2929099e-07 -384.53156 0 1241115 -384.53156 -384.53156 2.4532844e-09 -5.6532578e-08 5.8002926e-09 5.8092139e-08 -384.53156 0 Loop time of 0.947798 on 1 procs for 933 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.531026835 -384.531557245 -384.531557245 Force two-norm initial, final = 0.273624 6.62327e-11 Force max component initial, final = 0.260826 4.48996e-11 Final line search alpha, max atom move = 1 4.48996e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81659 | 0.81659 | 0.81659 | 0.0 | 86.16 Neigh | 0.018787 | 0.018787 | 0.018787 | 0.0 | 1.98 Comm | 0.027782 | 0.027782 | 0.027782 | 0.0 | 2.93 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.09 Other | | 0.08354 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 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 : 1241115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241115 -384.51954 -384.51954 60.143539 -31.054443 2.484369 209.00069 -384.51954 0 1241200 -384.51972 -384.51972 -2.7462468 -4.5190298 -4.4703853 0.75067455 -384.51972 0 1241300 -384.51973 -384.51973 -3.4205238 -4.5947404 -4.5254156 -1.1414153 -384.51973 0 1241400 -384.51973 -384.51973 1.0010406 1.6877888 1.6896773 -0.3743443 -384.51973 0 1241500 -384.51973 -384.51973 0.40378772 0.24773109 0.80696202 0.15667006 -384.51973 0 1241600 -384.51973 -384.51973 0.13849772 0.26792406 0.037676458 0.10989264 -384.51973 0 1241700 -384.51973 -384.51973 0.046731785 -0.011226229 0.10227672 0.049144865 -384.51973 0 1241800 -384.51973 -384.51973 0.066678694 0.13489137 -0.028447428 0.093592141 -384.51973 0 1241900 -384.51973 -384.51973 0.0083050808 0.011441928 0.0055708261 0.0079024885 -384.51973 0 1241944 -384.51973 -384.51973 0.0002794012 -0.0014268288 0.0013996831 0.00086534929 -384.51973 0 Loop time of 0.870366 on 1 procs for 829 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 = -384.519535985 -384.519727037 -384.519727037 Force two-norm initial, final = 0.169404 1.69371e-06 Force max component initial, final = 0.161567 1.10312e-06 Final line search alpha, max atom move = 1 1.10312e-06 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74645 | 0.74645 | 0.74645 | 0.0 | 85.76 Neigh | 0.020445 | 0.020445 | 0.020445 | 0.0 | 2.35 Comm | 0.025298 | 0.025298 | 0.025298 | 0.0 | 2.91 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.10 Other | | 0.07716 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 1241944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241944 -384.51654 -384.51654 30.175148 4.6882546 -1.4009715 87.238161 -384.51654 0 1242000 -384.51657 -384.51657 0.7595078 0.49928259 0.042570149 1.7366707 -384.51657 0 1242100 -384.51657 -384.51657 0.067142565 0.25605724 0.0013700514 -0.055999591 -384.51657 0 1242200 -384.51657 -384.51657 -0.24342543 -0.54679281 -0.1535593 -0.029924168 -384.51657 0 1242300 -384.51657 -384.51657 0.024327755 -0.073739554 -0.055038238 0.20176106 -384.51657 0 1242400 -384.51657 -384.51657 -0.0056613129 -0.01246841 -0.013108404 0.0085928755 -384.51657 0 1242500 -384.51657 -384.51657 0.00078345935 0.0011651489 0.00028851018 0.00089671901 -384.51657 0 1242600 -384.51657 -384.51657 -2.0230361e-07 -2.7113401e-06 1.4431609e-06 6.6126842e-07 -384.51657 0 1242700 -384.51657 -384.51657 -8.3319252e-08 -3.3379841e-07 -1.402833e-07 2.2412396e-07 -384.51657 0 1242748 -384.51657 -384.51657 1.9715218e-08 1.6893378e-08 3.0645091e-08 1.1607186e-08 -384.51657 0 Loop time of 0.820033 on 1 procs for 804 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 = -384.516538183 -384.516567736 -384.516567736 Force two-norm initial, final = 0.0693499 2.93518e-11 Force max component initial, final = 0.0674442 2.3693e-11 Final line search alpha, max atom move = 1 2.3693e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71493 | 0.71493 | 0.71493 | 0.0 | 87.18 Neigh | 0.0068715 | 0.0068715 | 0.0068715 | 0.0 | 0.84 Comm | 0.023491 | 0.023491 | 0.023491 | 0.0 | 2.86 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.09 Other | | 0.07381 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 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 : 1242748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242748 -384.52219 -384.52219 2.4146017 47.880872 -4.9255001 -35.711566 -384.52219 0 1242800 -384.52221 -384.52221 8.0829863 5.4808634 5.1094531 13.658642 -384.52221 0 1242900 -384.52221 -384.52221 -0.22086944 -0.56062618 -0.091879774 -0.010102365 -384.52221 0 1243000 -384.52221 -384.52221 0.17082815 0.16587394 0.22377106 0.12283943 -384.52221 0 1243100 -384.52221 -384.52221 -0.0044965073 -0.003338066 -0.047685454 0.037533998 -384.52221 0 1243200 -384.52221 -384.52221 -3.4214214e-05 -2.2126604e-05 -7.7426353e-05 -3.0896851e-06 -384.52221 0 1243281 -384.52221 -384.52221 2.1466186e-06 1.9784978e-06 2.3888432e-06 2.0725149e-06 -384.52221 0 Loop time of 0.530934 on 1 procs for 533 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 = -384.522186763 -384.522210855 -384.522210855 Force two-norm initial, final = 0.0498355 3.42543e-09 Force max component initial, final = 0.0370183 1.84692e-09 Final line search alpha, max atom move = 1 1.84692e-09 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46217 | 0.46217 | 0.46217 | 0.0 | 87.05 Neigh | 0.0059857 | 0.0059857 | 0.0059857 | 0.0 | 1.13 Comm | 0.015173 | 0.015173 | 0.015173 | 0.0 | 2.86 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.10 Other | | 0.047 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 1243281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243281 -384.53591 -384.53591 -41.505733 62.522496 -9.1386597 -177.90103 -384.53591 0 1243300 -384.53609 -384.53609 -10.478038 -10.847424 -11.95876 -8.6279294 -384.53609 0 1243400 -384.5361 -384.5361 2.7713324 -0.45238003 -0.11751565 8.8838929 -384.5361 0 1243500 -384.5361 -384.5361 0.51136142 -0.23881762 -0.16058633 1.9334882 -384.5361 0 1243600 -384.5361 -384.5361 0.28637682 0.43309016 0.98081048 -0.55477017 -384.5361 0 1243700 -384.5361 -384.5361 0.1414407 0.14856004 0.13799253 0.13776953 -384.5361 0 1243800 -384.5361 -384.5361 0.058432118 0.028131981 0.11123223 0.035932146 -384.5361 0 1243839 -384.5361 -384.5361 -0.021343471 -0.024095087 -0.024016002 -0.015919326 -384.5361 0 Loop time of 0.587946 on 1 procs for 558 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.535909538 -384.536104894 -384.536104894 Force two-norm initial, final = 0.15377 3.85285e-05 Force max component initial, final = 0.13754 1.86264e-05 Final line search alpha, max atom move = 1 1.86264e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49521 | 0.49521 | 0.49521 | 0.0 | 84.23 Neigh | 0.024166 | 0.024166 | 0.024166 | 0.0 | 4.11 Comm | 0.017478 | 0.017478 | 0.017478 | 0.0 | 2.97 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.09 Other | | 0.05044 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243839 -384.55697 -384.55697 -98.538584 46.009655 -15.614944 -326.01046 -384.55697 0 1243900 -384.55754 -384.55754 13.903076 22.36377 17.494802 1.8506558 -384.55754 0 1244000 -384.55756 -384.55756 -2.11283 -0.12972434 -0.67633652 -5.532429 -384.55756 0 1244100 -384.55756 -384.55756 -1.0778592 0.30527302 0.16981927 -3.70867 -384.55756 0 1244200 -384.55756 -384.55756 -0.436063 1.1343813 -2.5467832 0.10421293 -384.55756 0 1244300 -384.55756 -384.55756 -0.28981342 -0.38211546 -0.11866103 -0.36866378 -384.55756 0 1244400 -384.55756 -384.55756 -0.049055539 -0.12007155 0.017459894 -0.044554956 -384.55756 0 1244500 -384.55756 -384.55756 -0.053685302 -0.002858798 -0.13366964 -0.024527466 -384.55756 0 1244600 -384.55756 -384.55756 -0.057540689 -0.052054604 -0.068393851 -0.052173613 -384.55756 0 1244700 -384.55756 -384.55756 0.0018525258 0.0015905021 0.0022013825 0.0017656928 -384.55756 0 1244800 -384.55756 -384.55756 -4.9938385e-05 4.8372522e-05 -0.0002035623 5.3746258e-06 -384.55756 0 1244900 -384.55756 -384.55756 4.9104744e-07 5.2319201e-07 4.4949393e-07 5.0045638e-07 -384.55756 0 1245000 -384.55756 -384.55756 4.8007431e-10 -2.7499553e-09 4.9133331e-09 -7.2315488e-10 -384.55756 0 1245002 -384.55756 -384.55756 1.2279737e-07 8.3366158e-08 7.2007846e-08 2.130181e-07 -384.55756 0 Loop time of 1.1116 on 1 procs for 1163 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 = -384.556974857 -384.55755818 -384.55755818 Force two-norm initial, final = 0.266767 1.85602e-10 Force max component initial, final = 0.252033 1.64688e-10 Final line search alpha, max atom move = 1 1.64688e-10 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95282 | 0.95282 | 0.95282 | 0.0 | 85.72 Neigh | 0.030978 | 0.030978 | 0.030978 | 0.0 | 2.79 Comm | 0.032526 | 0.032526 | 0.032526 | 0.0 | 2.93 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.02 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.09 Other | | 0.094 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 74 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245002 -384.58534 -384.58534 -159.19316 24.49438 -25.106856 -476.96699 -384.58534 0 1245100 -384.58646 -384.58646 8.5231436 -1.4859292 -3.4197216 30.475082 -384.58646 0 1245200 -384.58649 -384.58649 3.3555289 -0.094858388 -0.5470272 10.708472 -384.58649 0 1245300 -384.58649 -384.58649 1.0857582 -0.52921026 -0.59697412 4.383459 -384.58649 0 1245400 -384.58649 -384.58649 0.16020602 0.078680162 0.11627842 0.28565947 -384.58649 0 1245500 -384.58649 -384.58649 0.027818819 0.049468711 0.048529671 -0.014541926 -384.58649 0 1245600 -384.58649 -384.58649 -0.0058927803 -0.018959798 0.0081376687 -0.006856212 -384.58649 0 1245700 -384.58649 -384.58649 0.00014459591 0.00019394155 -1.8630041e-05 0.00025847622 -384.58649 0 1245800 -384.58649 -384.58649 -3.7656404e-07 -4.835743e-07 -2.7577649e-07 -3.7034132e-07 -384.58649 0 1245894 -384.58649 -384.58649 -2.8620553e-09 -2.1327615e-09 4.9782856e-09 -1.143169e-08 -384.58649 0 Loop time of 0.978176 on 1 procs for 892 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 = -384.585336958 -384.58649453 -384.58649453 Force two-norm initial, final = 0.385528 1.12554e-11 Force max component initial, final = 0.368685 8.83708e-12 Final line search alpha, max atom move = 1 8.83708e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74222 | 0.74222 | 0.74222 | 0.0 | 75.88 Neigh | 0.1265 | 0.1265 | 0.1265 | 0.0 | 12.93 Comm | 0.033342 | 0.033342 | 0.033342 | 0.0 | 3.41 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.08 Other | | 0.07516 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 278 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245894 -384.62162 -384.62162 -204.72498 25.908541 -31.84573 -608.23774 -384.62162 0 1245900 -384.62293 -384.62293 125.10362 136.8279 194.65388 43.829089 -384.62293 0 1246000 -384.62348 -384.62348 -12.300954 -6.2890197 -7.5710304 -23.042811 -384.62348 0 1246100 -384.62351 -384.62351 -8.0571327 -2.9551645 -3.614922 -17.601312 -384.62351 0 1246200 -384.62352 -384.62352 -1.9533967 0.10597711 -0.0089560173 -5.9572113 -384.62352 0 1246300 -384.62352 -384.62352 0.70828015 0.85034231 0.33281275 0.9416854 -384.62352 0 1246400 -384.62352 -384.62352 0.00056146625 -0.00064994882 0.00022804278 0.0021063048 -384.62352 0 1246500 -384.62352 -384.62352 3.8017877e-05 0.00024874369 -0.00024398443 0.00010929438 -384.62352 0 1246600 -384.62352 -384.62352 4.2762813e-06 4.5855969e-06 4.2857707e-06 3.9574765e-06 -384.62352 0 1246656 -384.62352 -384.62352 -9.4283393e-08 -9.3996385e-08 -9.056002e-08 -9.8293774e-08 -384.62352 0 Loop time of 0.850844 on 1 procs for 762 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 = -384.621619766 -384.623519167 -384.623519167 Force two-norm initial, final = 0.49057 1.44623e-10 Force max component initial, final = 0.470064 7.59703e-11 Final line search alpha, max atom move = 1 7.59703e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64859 | 0.64859 | 0.64859 | 0.0 | 76.23 Neigh | 0.10782 | 0.10782 | 0.10782 | 0.0 | 12.67 Comm | 0.028542 | 0.028542 | 0.028542 | 0.0 | 3.35 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.08 Other | | 0.06508 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 231 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246656 -384.6664 -384.6664 -224.3803 59.214032 -26.593678 -705.76126 -384.6664 0 1246700 -384.6689 -384.6689 -12.300943 -4.148608 6.8442383 -39.598459 -384.6689 0 1246800 -384.66898 -384.66898 -5.17858 -8.861124 -8.5591525 1.8845363 -384.66898 0 1246900 -384.66899 -384.66899 -4.2562034 -6.2760186 -6.1870728 -0.30551874 -384.66899 0 1247000 -384.66899 -384.66899 -0.67228844 -1.1412097 -1.1124177 0.23676202 -384.66899 0 1247100 -384.66899 -384.66899 0.32544343 0.093204244 0.73922247 0.14390358 -384.66899 0 1247200 -384.66899 -384.66899 -0.061642449 -0.048687466 -0.16849775 0.032257869 -384.66899 0 1247292 -384.66899 -384.66899 0.001909832 0.0032062007 0.0070398564 -0.0045165612 -384.66899 0 Loop time of 0.648088 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 = -384.666395009 -384.668986843 -384.668986843 Force two-norm initial, final = 0.570709 8.21202e-06 Force max component initial, final = 0.545285 5.4376e-06 Final line search alpha, max atom move = 1 5.4376e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53927 | 0.53927 | 0.53927 | 0.0 | 83.21 Neigh | 0.035608 | 0.035608 | 0.035608 | 0.0 | 5.49 Comm | 0.019295 | 0.019295 | 0.019295 | 0.0 | 2.98 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.09 Other | | 0.05321 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247292 -384.71895 -384.71895 -232.38477 94.087388 -18.677035 -772.56467 -384.71895 0 1247300 -384.72124 -384.72124 -85.504934 -75.588948 -2.8288217 -178.09703 -384.72124 0 1247400 -384.72214 -384.72214 -10.15171 -35.299932 18.399804 -13.555003 -384.72214 0 1247500 -384.72216 -384.72216 0.0088706145 0.84125266 -0.051467936 -0.76317288 -384.72216 0 1247600 -384.72216 -384.72216 1.1479416 0.77453853 0.87406848 1.7952179 -384.72216 0 1247700 -384.72216 -384.72216 0.49597192 0.42979435 0.70665754 0.35146386 -384.72216 0 1247800 -384.72216 -384.72216 -0.069463542 -0.10645208 -0.064581549 -0.037357 -384.72216 0 1247900 -384.72216 -384.72216 -0.024615186 -0.034549283 -0.0026633009 -0.036632974 -384.72216 0 1248000 -384.72216 -384.72216 -0.19244241 -0.26566601 -0.19341058 -0.11825063 -384.72216 0 1248100 -384.72216 -384.72216 -0.0020193745 0.00030327651 -0.0016941521 -0.0046672479 -384.72216 0 1248200 -384.72216 -384.72216 -1.1537348e-06 -1.6738802e-05 -9.2221081e-06 2.2499706e-05 -384.72216 0 1248300 -384.72216 -384.72216 1.6981154e-06 1.3781331e-06 1.1109149e-06 2.6052983e-06 -384.72216 0 1248374 -384.72216 -384.72216 8.6046821e-08 1.2483512e-07 -1.5891823e-07 2.9222357e-07 -384.72216 0 Loop time of 1.12842 on 1 procs for 1082 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 = -384.718948859 -384.722159085 -384.722159085 Force two-norm initial, final = 0.627974 2.75701e-10 Force max component initial, final = 0.596731 2.25753e-10 Final line search alpha, max atom move = 1 2.25753e-10 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95805 | 0.95805 | 0.95805 | 0.0 | 84.90 Neigh | 0.039651 | 0.039651 | 0.039651 | 0.0 | 3.51 Comm | 0.033044 | 0.033044 | 0.033044 | 0.0 | 2.93 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.09 Other | | 0.09647 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 90 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248374 -384.77764 -384.77764 -236.06585 107.13623 -11.214351 -804.11942 -384.77764 0 1248400 -384.78088 -384.78088 -110.07361 -65.735133 -121.28187 -143.20382 -384.78088 0 1248500 -384.78125 -384.78125 -11.602124 -8.5849645 -19.135176 -7.0862325 -384.78125 0 1248600 -384.78126 -384.78126 0.57950903 0.94111834 0.85101521 -0.053606466 -384.78126 0 1248700 -384.78126 -384.78126 1.7861671 2.4604517 -0.096248265 2.994298 -384.78126 0 1248800 -384.78126 -384.78126 1.931699e-05 -0.0011334386 0.0031724393 -0.0019810497 -384.78126 0 1248900 -384.78126 -384.78126 0.00082627759 0.0010795465 0.00050465835 0.00089462788 -384.78126 0 1249000 -384.78126 -384.78126 -8.2323222e-07 -9.7171574e-06 -3.4172075e-06 1.0664668e-05 -384.78126 0 1249100 -384.78126 -384.78126 8.4001088e-09 2.2324943e-07 3.9437103e-07 -5.9242013e-07 -384.78126 0 1249172 -384.78126 -384.78126 1.9616366e-08 5.7431342e-08 -9.777642e-09 1.1195397e-08 -384.78126 0 Loop time of 0.817908 on 1 procs for 798 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 = -384.777643084 -384.781263172 -384.781263172 Force two-norm initial, final = 0.656321 4.84293e-11 Force max component initial, final = 0.620921 4.43247e-11 Final line search alpha, max atom move = 1 4.43247e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68172 | 0.68172 | 0.68172 | 0.0 | 83.35 Neigh | 0.042913 | 0.042913 | 0.042913 | 0.0 | 5.25 Comm | 0.02461 | 0.02461 | 0.02461 | 0.0 | 3.01 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.09 Other | | 0.06778 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249172 -384.83997 -384.83997 -240.44995 92.671998 -9.1347573 -804.8871 -384.83997 0 1249200 -384.8436 -384.8436 -15.234314 43.362404 -8.554903 -80.510442 -384.8436 0 1249300 -384.84385 -384.84385 -14.389237 -16.022391 -16.494349 -10.65097 -384.84385 0 1249400 -384.84385 -384.84385 -0.70178786 -0.25405048 -0.42447344 -1.4268397 -384.84385 0 1249500 -384.84385 -384.84385 -0.65212711 -0.89901289 -0.81574975 -0.2416187 -384.84385 0 1249600 -384.84385 -384.84385 -0.5370054 0.42074559 -1.2977436 -0.73401814 -384.84385 0 1249700 -384.84385 -384.84385 -0.2355733 -0.17392914 -0.53477754 0.0019867877 -384.84385 0 1249800 -384.84385 -384.84385 -0.091010621 -0.0068080966 -0.047832843 -0.21839092 -384.84385 0 1249900 -384.84385 -384.84385 -0.16256007 -0.039107169 -0.14626888 -0.30230417 -384.84385 0 1250000 -384.84385 -384.84385 -0.015590737 -0.027232041 -8.2000744e-05 -0.01945817 -384.84385 0 1250100 -384.84385 -384.84385 -0.0056297318 -0.011615872 -0.007124826 0.001851503 -384.84385 0 1250200 -384.84385 -384.84385 -0.0062137051 -0.0076878696 -0.011817975 0.00086472979 -384.84385 0 1250300 -384.84385 -384.84385 -0.00010115659 -0.00023281759 -7.8199524e-05 7.547358e-06 -384.84385 0 1250400 -384.84385 -384.84385 -1.6476413e-06 -2.0793423e-06 -1.1335982e-06 -1.7299833e-06 -384.84385 0 1250500 -384.84385 -384.84385 3.2282157e-09 -1.1281557e-08 6.6810486e-08 -4.5844283e-08 -384.84385 0 1250594 -384.84385 -384.84385 1.2949411e-09 1.8968898e-10 1.0360469e-09 2.6590874e-09 -384.84385 0 Loop time of 1.38849 on 1 procs for 1422 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 = -384.839973795 -384.843853292 -384.843853292 Force two-norm initial, final = 0.657521 3.30674e-12 Force max component initial, final = 0.621336 2.05315e-12 Final line search alpha, max atom move = 1 2.05315e-12 Iterations, force evaluations = 1422 2844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1947 | 1.1947 | 1.1947 | 0.0 | 86.04 Neigh | 0.03461 | 0.03461 | 0.03461 | 0.0 | 2.49 Comm | 0.039973 | 0.039973 | 0.039973 | 0.0 | 2.88 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.02 Modify | 0.0013382 | 0.0013382 | 0.0013382 | 0.0 | 0.10 Other | | 0.1176 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 70 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250594 -384.90303 -384.90303 -246.56549 56.590343 -10.805589 -785.48123 -384.90303 0 1250600 -384.90575 -384.90575 179.05663 159.7682 301.23395 76.167751 -384.90575 0 1250700 -384.90682 -384.90682 11.99809 18.883069 5.1012891 12.009913 -384.90682 0 1250800 -384.90683 -384.90683 -0.16962937 -0.012431641 0.066675451 -0.56313191 -384.90683 0 1250900 -384.90683 -384.90683 0.22284843 0.35659516 0.46972242 -0.15777231 -384.90683 0 1251000 -384.90683 -384.90683 0.29150129 0.33073718 0.49309782 0.050668873 -384.90683 0 1251100 -384.90683 -384.90683 0.0018726061 -0.013785884 0.050069486 -0.030665783 -384.90683 0 1251200 -384.90683 -384.90683 0.00024904146 -1.800212e-05 -0.00022690207 0.00099202856 -384.90683 0 1251300 -384.90683 -384.90683 4.8534326e-05 4.8061836e-05 4.9521137e-05 4.8020004e-05 -384.90683 0 1251387 -384.90683 -384.90683 -1.130722e-07 -1.1978552e-07 -1.1654573e-07 -1.0288535e-07 -384.90683 0 Loop time of 0.767631 on 1 procs for 793 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 = -384.903025964 -384.90682617 -384.90682617 Force two-norm initial, final = 0.640441 1.51639e-10 Force max component initial, final = 0.606184 9.23962e-11 Final line search alpha, max atom move = 1 9.23962e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65447 | 0.65447 | 0.65447 | 0.0 | 85.26 Neigh | 0.026707 | 0.026707 | 0.026707 | 0.0 | 3.48 Comm | 0.022294 | 0.022294 | 0.022294 | 0.0 | 2.90 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.09 Other | | 0.0633 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 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 : 1251387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251387 -384.96288 -384.96288 -237.55951 15.881854 -1.8044473 -726.75594 -384.96288 0 1251400 -384.96569 -384.96569 -28.986503 0.40218779 -89.177531 1.815834 -384.96569 0 1251500 -384.96621 -384.96621 -4.8347863 -5.1074309 -6.4726657 -2.9242621 -384.96621 0 1251600 -384.96622 -384.96622 -1.3872605 0.48913654 -2.2898538 -2.3610643 -384.96622 0 1251700 -384.96622 -384.96622 0.3595275 1.3258032 0.10122025 -0.348441 -384.96622 0 1251800 -384.96622 -384.96622 -0.1131327 -0.065379599 -0.12246714 -0.15155138 -384.96622 0 1251900 -384.96622 -384.96622 0.0089037199 0.0080329105 0.0030120935 0.015666156 -384.96622 0 1252000 -384.96622 -384.96622 -0.0020191946 -0.0043576132 -0.0054010442 0.0037010736 -384.96622 0 1252100 -384.96622 -384.96622 -0.00058403769 -0.00061315673 -0.00066185719 -0.00047709916 -384.96622 0 1252200 -384.96622 -384.96622 1.1883423e-07 -1.3995011e-06 2.2392618e-06 -4.8325801e-07 -384.96622 0 1252278 -384.96622 -384.96622 2.1497901e-09 8.7551983e-10 2.0957761e-09 3.4780744e-09 -384.96622 0 Loop time of 0.853197 on 1 procs for 891 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 = -384.962875714 -384.966217244 -384.966217244 Force two-norm initial, final = 0.591893 5.24472e-12 Force max component initial, final = 0.560706 2.684e-12 Final line search alpha, max atom move = 1 2.684e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73628 | 0.73628 | 0.73628 | 0.0 | 86.30 Neigh | 0.020287 | 0.020287 | 0.020287 | 0.0 | 2.38 Comm | 0.024213 | 0.024213 | 0.024213 | 0.0 | 2.84 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.09 Other | | 0.07142 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 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 : 1252278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252278 -385.01485 -385.01485 -208.74175 -30.640394 19.680528 -615.26539 -385.01485 0 1252300 -385.01708 -385.01708 90.241275 119.24921 52.619513 98.855102 -385.01708 0 1252400 -385.01731 -385.01731 -4.4011481 0.50114675 -4.6493001 -9.055291 -385.01731 0 1252500 -385.01732 -385.01732 -0.49958809 -1.0487084 0.3546009 -0.80465678 -385.01732 0 1252600 -385.01732 -385.01732 -0.7667508 -1.1460501 -0.74027014 -0.41393218 -385.01732 0 1252700 -385.01732 -385.01732 0.20302347 0.14986593 0.27703386 0.18217063 -385.01732 0 1252800 -385.01732 -385.01732 -0.010136541 0.0095091599 0.021082581 -0.061001362 -385.01732 0 1252900 -385.01732 -385.01732 2.7156815e-05 -0.00042813822 0.0006339909 -0.00012438223 -385.01732 0 1253000 -385.01732 -385.01732 3.9021837e-07 2.7698621e-05 3.7732385e-05 -6.4260351e-05 -385.01732 0 1253099 -385.01732 -385.01732 -1.7733309e-09 1.0780845e-09 -4.0376541e-09 -2.360423e-09 -385.01732 0 Loop time of 0.776244 on 1 procs for 821 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 = -385.014852382 -385.017315458 -385.017315458 Force two-norm initial, final = 0.50232 9.32175e-12 Force max component initial, final = 0.474566 3.11346e-12 Final line search alpha, max atom move = 1 3.11346e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66415 | 0.66415 | 0.66415 | 0.0 | 85.56 Neigh | 0.0253 | 0.0253 | 0.0253 | 0.0 | 3.26 Comm | 0.022489 | 0.022489 | 0.022489 | 0.0 | 2.90 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.08 Other | | 0.0635 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 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 : 1253099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253099 -385.05411 -385.05411 -158.08548 -80.515704 52.156002 -445.89675 -385.05411 0 1253100 -385.05417 -385.05417 146.93527 165.55565 229.35762 45.892555 -385.05417 0 1253200 -385.05544 -385.05544 -2.3122181 0.10615148 6.3353699 -13.378176 -385.05544 0 1253300 -385.05545 -385.05545 2.9318361 2.9785731 3.3606772 2.4562579 -385.05545 0 1253400 -385.05545 -385.05545 0.14540902 0.1838281 0.2224325 0.02996646 -385.05545 0 1253500 -385.05545 -385.05545 -0.015102455 -0.034823747 0.047240034 -0.057723653 -385.05545 0 1253600 -385.05545 -385.05545 -0.015690708 -0.0055816737 -0.025393511 -0.016096939 -385.05545 0 1253700 -385.05545 -385.05545 -0.0080000017 -0.0080502177 -0.0077979054 -0.0081518819 -385.05545 0 1253800 -385.05545 -385.05545 -0.00041919375 -0.00049872025 -0.00034564497 -0.00041321604 -385.05545 0 1253900 -385.05545 -385.05545 1.6914873e-08 3.8154234e-07 -3.3118207e-07 3.843483e-10 -385.05545 0 1253922 -385.05545 -385.05545 1.6203637e-08 2.1173142e-08 2.6223038e-08 1.2147325e-09 -385.05545 0 Loop time of 0.843977 on 1 procs for 823 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 = -385.054111103 -385.055452426 -385.055452426 Force two-norm initial, final = 0.371869 4.43707e-11 Force max component initial, final = 0.343855 2.02166e-11 Final line search alpha, max atom move = 1 2.02166e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71832 | 0.71832 | 0.71832 | 0.0 | 85.11 Neigh | 0.028843 | 0.028843 | 0.028843 | 0.0 | 3.42 Comm | 0.024527 | 0.024527 | 0.024527 | 0.0 | 2.91 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.09 Other | | 0.07132 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 1253922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253922 -385.07694 -385.07694 -90.066891 -128.14517 92.884219 -234.93972 -385.07694 0 1254000 -385.07736 -385.07736 -4.4336709 5.6893761 -5.547013 -13.443376 -385.07736 0 1254100 -385.07736 -385.07736 2.8446295 -0.79758793 3.56817 5.7633064 -385.07736 0 1254200 -385.07736 -385.07736 0.14670396 -0.30393006 0.16023461 0.58380732 -385.07736 0 1254300 -385.07736 -385.07736 0.049905794 -0.045544563 0.072732132 0.12252981 -385.07736 0 1254400 -385.07736 -385.07736 -0.021785981 -0.055855392 -0.081006283 0.071503731 -385.07736 0 1254500 -385.07736 -385.07736 0.00085808341 0.0012091987 0.0043106318 -0.0029455802 -385.07736 0 1254600 -385.07736 -385.07736 -3.4238554e-05 -0.00013700465 -0.0001170606 0.00015134959 -385.07736 0 1254645 -385.07736 -385.07736 8.3782304e-08 -9.3890007e-08 4.5406026e-07 -1.0882334e-07 -385.07736 0 Loop time of 0.732839 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 = -385.076942966 -385.07736349 -385.07736349 Force two-norm initial, final = 0.229089 1.7137e-08 Force max component initial, final = 0.181145 4.88074e-09 Final line search alpha, max atom move = 1 4.88074e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63106 | 0.63106 | 0.63106 | 0.0 | 86.11 Neigh | 0.018139 | 0.018139 | 0.018139 | 0.0 | 2.48 Comm | 0.02089 | 0.02089 | 0.02089 | 0.0 | 2.85 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.09 Other | | 0.06196 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 1254645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254645 -385.08224 -385.08224 -16.060103 -167.64671 132.68888 -13.222484 -385.08224 0 1254700 -385.08229 -385.08229 -0.25492753 -0.87448358 -0.097099828 0.20680083 -385.08229 0 1254800 -385.08229 -385.08229 -0.021030218 -0.057704007 -0.019614265 0.014227619 -385.08229 0 1254900 -385.08229 -385.08229 0.03584919 0.0046579587 0.036061238 0.066828373 -385.08229 0 1255000 -385.08229 -385.08229 0.0004206888 -0.0015030311 -0.0027772469 0.0055423445 -385.08229 0 1255100 -385.08229 -385.08229 0.00039671698 0.00098423952 2.5446655e-06 0.00020336677 -385.08229 0 1255200 -385.08229 -385.08229 1.5897424e-06 7.6172006e-07 2.0599728e-06 1.9475344e-06 -385.08229 0 1255288 -385.08229 -385.08229 9.7671477e-08 2.4607008e-07 -3.3508739e-08 8.0453089e-08 -385.08229 0 Loop time of 0.630883 on 1 procs for 643 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 = -385.082241444 -385.082290279 -385.082290279 Force two-norm initial, final = 0.166172 2.05554e-10 Force max component initial, final = 0.129249 1.89743e-10 Final line search alpha, max atom move = 1 1.89743e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55551 | 0.55551 | 0.55551 | 0.0 | 88.05 Neigh | 0.0025001 | 0.0025001 | 0.0025001 | 0.0 | 0.40 Comm | 0.017538 | 0.017538 | 0.017538 | 0.0 | 2.78 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.09 Other | | 0.05463 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1255288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255288 -385.07194 -385.07194 46.058268 -199.24999 163.97464 173.45015 -385.07194 0 1255300 -385.07211 -385.07211 -3.9853886 -5.2162097 -7.124989 0.38503303 -385.07211 0 1255400 -385.07214 -385.07214 2.3369127 3.7714717 1.4462977 1.7929687 -385.07214 0 1255500 -385.07214 -385.07214 0.20514842 0.15674348 0.22582591 0.23287587 -385.07214 0 1255600 -385.07214 -385.07214 -0.13884431 -0.20872578 -0.083152317 -0.12465485 -385.07214 0 1255700 -385.07214 -385.07214 -0.0062320873 -0.0052973421 -0.0072905851 -0.0061083346 -385.07214 0 1255800 -385.07214 -385.07214 -0.0004422045 -0.00034658094 -0.00092508947 -5.49431e-05 -385.07214 0 1255900 -385.07214 -385.07214 -4.2266426e-06 -2.4280312e-06 -1.1753493e-05 1.5015962e-06 -385.07214 0 1256000 -385.07214 -385.07214 2.2950138e-06 2.4091878e-06 2.3400765e-06 2.1357771e-06 -385.07214 0 1256072 -385.07214 -385.07214 6.6925254e-08 -1.8618593e-08 9.8270424e-08 1.2112393e-07 -385.07214 0 Loop time of 0.760764 on 1 procs for 784 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 = -385.071939844 -385.072138583 -385.072138583 Force two-norm initial, final = 0.243462 1.21483e-10 Force max component initial, final = 0.15361 9.33718e-11 Final line search alpha, max atom move = 1 9.33718e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66373 | 0.66373 | 0.66373 | 0.0 | 87.25 Neigh | 0.0087445 | 0.0087445 | 0.0087445 | 0.0 | 1.15 Comm | 0.02137 | 0.02137 | 0.02137 | 0.0 | 2.81 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.10 Other | | 0.066 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22482 ave 22482 max 22482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22482 Ave neighs/atom = 193.81 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 : 1256072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256072 -385.04996 -385.04996 84.420415 -223.15021 179.54931 296.86215 -385.04996 0 1256100 -385.05049 -385.05049 21.59345 32.485065 -6.4450547 38.74034 -385.05049 0 1256200 -385.05053 -385.05053 -1.0446561 -2.7237451 -0.06271841 -0.34750473 -385.05053 0 1256300 -385.05053 -385.05053 0.48095971 0.66621795 1.1244282 -0.34776702 -385.05053 0 1256400 -385.05053 -385.05053 -1.4097523 -2.5830585 -1.0590474 -0.58715114 -385.05053 0 1256500 -385.05053 -385.05053 0.054078261 0.068705687 0.075029205 0.01849989 -385.05053 0 1256600 -385.05053 -385.05053 -0.0012800128 -0.010546098 -0.010338117 0.017044177 -385.05053 0 1256700 -385.05053 -385.05053 -0.0010671164 -0.00083102596 -0.00088260344 -0.0014877197 -385.05053 0 1256800 -385.05053 -385.05053 0.0001789456 0.00012850293 0.00022799801 0.00018033585 -385.05053 0 1256900 -385.05053 -385.05053 1.8153436e-08 2.9583046e-07 1.5260014e-07 -3.9397028e-07 -385.05053 0 1256934 -385.05053 -385.05053 -3.8458488e-09 -2.5733289e-09 -5.2246168e-09 -3.7396006e-09 -385.05053 0 Loop time of 0.884433 on 1 procs for 862 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.049964705 -385.050528057 -385.050528057 Force two-norm initial, final = 0.327513 6.28111e-12 Force max component initial, final = 0.228873 4.02763e-12 Final line search alpha, max atom move = 1 4.02763e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75824 | 0.75824 | 0.75824 | 0.0 | 85.73 Neigh | 0.024196 | 0.024196 | 0.024196 | 0.0 | 2.74 Comm | 0.02522 | 0.02522 | 0.02522 | 0.0 | 2.85 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.09 Other | | 0.0758 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 1256934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256934 -385.02071 -385.02071 101.02231 -234.38151 179.48456 357.96389 -385.02071 0 1257000 -385.02155 -385.02155 2.6058904 4.0078227 4.5033566 -0.69350814 -385.02155 0 1257100 -385.02156 -385.02156 -0.15330097 -1.0920032 -0.49058255 1.1226828 -385.02156 0 1257200 -385.02156 -385.02156 -0.075301882 -0.02534482 0.33326254 -0.53382337 -385.02156 0 1257300 -385.02156 -385.02156 0.0093043014 -0.16165951 -0.047620889 0.23719331 -385.02156 0 1257400 -385.02156 -385.02156 -0.0057857644 -0.027112379 -0.0059953491 0.015750435 -385.02156 0 1257500 -385.02156 -385.02156 -0.0054705581 -0.0074212627 -0.0086717271 -0.0003186844 -385.02156 0 1257600 -385.02156 -385.02156 -0.00072172584 -0.002782444 -0.00020774773 0.00082501418 -385.02156 0 1257700 -385.02156 -385.02156 -7.5880367e-06 -4.6619024e-05 3.0350646e-05 -6.495732e-06 -385.02156 0 1257800 -385.02156 -385.02156 3.4022894e-07 -3.9480665e-08 5.6874523e-07 4.9142227e-07 -385.02156 0 1257900 -385.02156 -385.02156 -1.0955389e-08 -4.9023848e-09 -2.4956248e-08 -3.0075332e-09 -385.02156 0 1257906 -385.02156 -385.02156 -3.8370448e-09 -5.143536e-09 -4.0546687e-09 -2.3129297e-09 -385.02156 0 Loop time of 1.03761 on 1 procs for 972 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 = -385.020711468 -385.021557681 -385.021557681 Force two-norm initial, final = 0.371443 7.31364e-12 Force max component initial, final = 0.276006 3.96752e-12 Final line search alpha, max atom move = 1 3.96752e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88637 | 0.88637 | 0.88637 | 0.0 | 85.42 Neigh | 0.030476 | 0.030476 | 0.030476 | 0.0 | 2.94 Comm | 0.030112 | 0.030112 | 0.030112 | 0.0 | 2.90 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.09 Other | | 0.08953 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257906 -384.9881 -384.9881 113.16997 -212.86834 170.13258 382.24567 -384.9881 0 1258000 -384.98905 -384.98905 -1.3071146 -0.75450726 -2.0634659 -1.1033705 -384.98905 0 1258100 -384.98905 -384.98905 -0.20804358 -1.3885044 2.2494488 -1.4850751 -384.98905 0 1258200 -384.98905 -384.98905 0.062908846 0.35528035 -0.10967998 -0.056873839 -384.98905 0 1258300 -384.98905 -384.98905 -0.022701824 0.027454929 -0.052484764 -0.043075637 -384.98905 0 1258400 -384.98905 -384.98905 0.0001274941 0.00028853192 7.2496722e-05 2.1453671e-05 -384.98905 0 Loop time of 0.543862 on 1 procs for 494 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 = -384.988101797 -384.989051012 -384.989051012 Force two-norm initial, final = 0.377945 2.32181e-07 Force max component initial, final = 0.29476 2.2258e-07 Final line search alpha, max atom move = 1 2.2258e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45129 | 0.45129 | 0.45129 | 0.0 | 82.98 Neigh | 0.03029 | 0.03029 | 0.03029 | 0.0 | 5.57 Comm | 0.016162 | 0.016162 | 0.016162 | 0.0 | 2.97 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.09 Other | | 0.04556 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1258400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258400 -384.95538 -384.95538 131.02437 -154.28356 154.30889 393.04779 -384.95538 0 1258500 -384.95632 -384.95632 10.242373 6.009037 19.854607 4.8634746 -384.95632 0 1258600 -384.95633 -384.95633 -0.1421042 0.065160187 -0.34852494 -0.14294786 -384.95633 0 1258700 -384.95633 -384.95633 -0.011793233 0.057965544 -0.023635308 -0.069709936 -384.95633 0 1258800 -384.95633 -384.95633 0.0098396961 -0.00068854426 0.0060156834 0.024191949 -384.95633 0 1258900 -384.95633 -384.95633 0.0002234241 0.00013365573 0.00014691215 0.00038970442 -384.95633 0 1259000 -384.95633 -384.95633 3.5261935e-05 4.0081854e-05 3.6046999e-05 2.9656952e-05 -384.95633 0 1259100 -384.95633 -384.95633 3.1105961e-06 2.1773889e-09 2.1474743e-06 7.1821367e-06 -384.95633 0 1259200 -384.95633 -384.95633 -2.2528893e-09 5.984428e-09 7.8456826e-09 -2.0588778e-08 -384.95633 0 1259222 -384.95633 -384.95633 -2.4822406e-09 -2.7309139e-09 -1.7788313e-10 -4.5379249e-09 -384.95633 0 Loop time of 0.894049 on 1 procs for 822 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 = -384.955377014 -384.956326913 -384.956326913 Force two-norm initial, final = 0.363529 6.27841e-12 Force max component initial, final = 0.303121 3.49934e-12 Final line search alpha, max atom move = 1 3.49934e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75016 | 0.75016 | 0.75016 | 0.0 | 83.91 Neigh | 0.040123 | 0.040123 | 0.040123 | 0.0 | 4.49 Comm | 0.026471 | 0.026471 | 0.026471 | 0.0 | 2.96 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.09 Other | | 0.07633 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259222 -384.92537 -384.92537 144.69154 -72.647891 130.78922 375.9333 -384.92537 0 1259300 -384.92617 -384.92617 2.6884164 3.459022 1.7282817 2.8779456 -384.92617 0 1259400 -384.92618 -384.92618 0.17437616 0.17614502 0.19734128 0.14964219 -384.92618 0 1259500 -384.92618 -384.92618 -0.012802852 0.0083403761 -0.0049690929 -0.041779839 -384.92618 0 1259600 -384.92618 -384.92618 -0.0013891075 0.013374595 -0.0054754646 -0.012066453 -384.92618 0 1259651 -384.92618 -384.92618 0.0026465619 0.0034132307 0.0013984661 0.0031279889 -384.92618 0 Loop time of 0.463441 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 = -384.925370795 -384.926177271 -384.926177271 Force two-norm initial, final = 0.327392 3.85023e-06 Force max component initial, final = 0.28996 2.63334e-06 Final line search alpha, max atom move = 1 2.63334e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39343 | 0.39343 | 0.39343 | 0.0 | 84.89 Neigh | 0.01578 | 0.01578 | 0.01578 | 0.0 | 3.40 Comm | 0.013484 | 0.013484 | 0.013484 | 0.0 | 2.91 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.02 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.09 Other | | 0.04023 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 32 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 : 1259651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259651 -384.90027 -384.90027 150.9407 4.1070025 106.56723 342.14786 -384.90027 0 1259700 -384.90084 -384.90084 14.407231 47.064937 -30.098327 26.255084 -384.90084 0 1259800 -384.90085 -384.90085 -0.020810222 -0.23520719 -0.53686256 0.70963909 -384.90085 0 1259900 -384.90085 -384.90085 -0.63567573 -1.1487436 -0.54120114 -0.21708249 -384.90085 0 1260000 -384.90085 -384.90085 0.015544905 0.038915957 0.091770534 -0.084051777 -384.90085 0 1260100 -384.90085 -384.90085 -0.0022236844 -0.0027397201 -0.01694805 0.013016717 -384.90085 0 1260200 -384.90085 -384.90085 7.6584232e-05 0.0001722964 0.00012784043 -7.0384137e-05 -384.90085 0 1260300 -384.90085 -384.90085 -1.297601e-06 -1.2437429e-06 -8.8462131e-07 -1.7644389e-06 -384.90085 0 1260400 -384.90085 -384.90085 5.4382885e-09 1.9449145e-08 3.8037476e-08 -4.1171756e-08 -384.90085 0 1260447 -384.90085 -384.90085 1.9277471e-08 2.116659e-08 3.7305373e-09 3.2935285e-08 -384.90085 0 Loop time of 0.840876 on 1 procs for 796 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 = -384.900268512 -384.900854153 -384.900854153 Force two-norm initial, final = 0.288717 3.09568e-11 Force max component initial, final = 0.26394 2.54061e-11 Final line search alpha, max atom move = 1 2.54061e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7292 | 0.7292 | 0.7292 | 0.0 | 86.72 Neigh | 0.012709 | 0.012709 | 0.012709 | 0.0 | 1.51 Comm | 0.023853 | 0.023853 | 0.023853 | 0.0 | 2.84 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.09 Other | | 0.07417 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 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 : 1260447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260447 -384.88183 -384.88183 132.1281 46.276066 76.867989 273.24023 -384.88183 0 1260500 -384.88215 -384.88215 -6.1850845 -9.4636457 -4.4990854 -4.5925223 -384.88215 0 1260600 -384.88216 -384.88216 -3.3905567 -2.3995382 -4.2087799 -3.5633521 -384.88216 0 1260700 -384.88216 -384.88216 2.0376543 -0.90539252 2.7849941 4.2333612 -384.88216 0 1260800 -384.88216 -384.88216 0.4534597 -1.7248415 3.0477494 0.037471115 -384.88216 0 1260900 -384.88216 -384.88216 -0.001740859 0.00058533134 0.0025206595 -0.0083285678 -384.88216 0 1261000 -384.88216 -384.88216 0.00060493582 0.00077628138 0.00063473097 0.0004037951 -384.88216 0 1261038 -384.88216 -384.88216 0.0037381415 0.0038292746 0.0027212057 0.004663944 -384.88216 0 Loop time of 0.621138 on 1 procs for 591 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 = -384.881826583 -384.882164293 -384.882164293 Force two-norm initial, final = 0.229896 5.11722e-06 Force max component initial, final = 0.210813 3.59835e-06 Final line search alpha, max atom move = 1 3.59835e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52829 | 0.52829 | 0.52829 | 0.0 | 85.05 Neigh | 0.020557 | 0.020557 | 0.020557 | 0.0 | 3.31 Comm | 0.018197 | 0.018197 | 0.018197 | 0.0 | 2.93 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.09 Other | | 0.05342 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 1261038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261038 -384.87121 -384.87121 88.296705 46.851046 40.897033 177.14204 -384.87121 0 1261100 -384.87133 -384.87133 -3.6678505 0.18033418 -1.3290664 -9.8548194 -384.87133 0 1261200 -384.87133 -384.87133 -0.58656866 -0.88805313 -0.41409209 -0.45756077 -384.87133 0 1261300 -384.87133 -384.87133 0.062181473 0.086564055 0.10163786 -0.0016575007 -384.87133 0 1261400 -384.87133 -384.87133 -0.011516448 0.012424443 -7.3083213e-05 -0.046900705 -384.87133 0 1261500 -384.87133 -384.87133 -2.8995446e-05 3.9954281e-05 -7.5925402e-05 -5.1015216e-05 -384.87133 0 1261600 -384.87133 -384.87133 -3.0146533e-05 -3.1764009e-05 -4.7419113e-05 -1.1256476e-05 -384.87133 0 1261686 -384.87133 -384.87133 -1.7985844e-08 -7.3559275e-08 -9.384073e-09 2.8985816e-08 -384.87133 0 Loop time of 0.674392 on 1 procs for 648 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 = -384.871208717 -384.871332587 -384.871332587 Force two-norm initial, final = 0.148459 2.42033e-10 Force max component initial, final = 0.136689 6.7364e-11 Final line search alpha, max atom move = 1 6.7364e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58023 | 0.58023 | 0.58023 | 0.0 | 86.04 Neigh | 0.01477 | 0.01477 | 0.01477 | 0.0 | 2.19 Comm | 0.019373 | 0.019373 | 0.019373 | 0.0 | 2.87 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.09 Other | | 0.0593 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261686 -384.86881 -384.86881 27.942895 18.633879 1.5086767 63.68613 -384.86881 0 1261700 -384.86883 -384.86883 -3.1354777 -0.36576584 1.0013581 -10.042025 -384.86883 0 1261800 -384.86883 -384.86883 -1.0237031 -0.93115389 -0.9328288 -1.2071267 -384.86883 0 1261900 -384.86883 -384.86883 -0.0049086576 0.012931719 -0.11446599 0.086808303 -384.86883 0 1262000 -384.86883 -384.86883 0.048880755 0.21195848 0.01061208 -0.075928299 -384.86883 0 1262098 -384.86883 -384.86883 -0.02635183 -0.029529379 -0.019764086 -0.029762025 -384.86883 0 Loop time of 0.446779 on 1 procs for 412 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 = -384.868813987 -384.868830254 -384.868830254 Force two-norm initial, final = 0.0523704 3.63889e-05 Force max component initial, final = 0.0491469 2.29672e-05 Final line search alpha, max atom move = 1 2.29672e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38549 | 0.38549 | 0.38549 | 0.0 | 86.28 Neigh | 0.0080147 | 0.0080147 | 0.0080147 | 0.0 | 1.79 Comm | 0.012714 | 0.012714 | 0.012714 | 0.0 | 2.85 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.09 Other | | 0.04008 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 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 : 1262098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262098 -384.87442 -384.87442 -34.32655 -12.511417 -35.602267 -54.865967 -384.87442 0 1262100 -384.87442 -384.87442 -15.760771 -71.927003 -16.935993 41.580682 -384.87442 0 1262200 -384.87448 -384.87448 2.7555269 4.3391053 2.5859619 1.3415136 -384.87448 0 1262300 -384.87448 -384.87448 0.87123491 0.34366032 0.84818122 1.4218632 -384.87448 0 1262400 -384.87448 -384.87448 0.026445051 -0.048028432 0.16988574 -0.042522154 -384.87448 0 1262500 -384.87448 -384.87448 0.021466871 -0.069101783 -0.018532635 0.15203503 -384.87448 0 1262600 -384.87448 -384.87448 -0.0030864946 -0.0057736982 -0.0087707609 0.0052849753 -384.87448 0 1262668 -384.87448 -384.87448 -0.0015702164 -0.0024372999 -0.001709238 -0.00056411118 -384.87448 0 Loop time of 0.569734 on 1 procs for 570 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 = -384.874415937 -384.874484383 -384.874484383 Force two-norm initial, final = 0.0603122 2.35469e-06 Force max component initial, final = 0.0423416 1.88087e-06 Final line search alpha, max atom move = 1 1.88087e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49753 | 0.49753 | 0.49753 | 0.0 | 87.33 Neigh | 0.0055885 | 0.0055885 | 0.0055885 | 0.0 | 0.98 Comm | 0.016058 | 0.016058 | 0.016058 | 0.0 | 2.82 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.09 Other | | 0.04993 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 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 : 1262668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262668 -384.88735 -384.88735 -83.978128 -20.896959 -66.345278 -164.69215 -384.88735 0 1262700 -384.8876 -384.8876 -15.981356 -27.744774 -12.892663 -7.3066322 -384.8876 0 1262800 -384.88761 -384.88761 -0.72308979 -1.2534136 -1.8417336 0.9258778 -384.88761 0 1262900 -384.88761 -384.88761 0.05283545 -0.14203013 -0.17678049 0.47731697 -384.88761 0 1263000 -384.88761 -384.88761 0.11546496 0.25692917 0.10425126 -0.014785548 -384.88761 0 1263100 -384.88761 -384.88761 -0.057635231 -0.069954695 -0.1175936 0.014642603 -384.88761 0 1263200 -384.88761 -384.88761 0.029374165 0.007792114 0.042160681 0.038169699 -384.88761 0 1263300 -384.88761 -384.88761 0.0019438421 0.0016129918 0.0066795954 -0.002461061 -384.88761 0 1263400 -384.88761 -384.88761 -0.00016870451 -0.00037140329 -0.00026123064 0.00012652042 -384.88761 0 1263455 -384.88761 -384.88761 -1.1432213e-10 -2.3330601e-08 6.7859526e-09 1.6201682e-08 -384.88761 0 Loop time of 0.819897 on 1 procs for 787 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 = -384.887348681 -384.887606828 -384.887606828 Force two-norm initial, final = 0.149058 6.49103e-10 Force max component initial, final = 0.127092 1.48152e-10 Final line search alpha, max atom move = 0.5 7.40761e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70561 | 0.70561 | 0.70561 | 0.0 | 86.06 Neigh | 0.01758 | 0.01758 | 0.01758 | 0.0 | 2.14 Comm | 0.023695 | 0.023695 | 0.023695 | 0.0 | 2.89 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.09 Other | | 0.07211 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 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 : 1263455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263455 -384.90662 -384.90662 -118.72436 5.9435761 -93.285989 -268.83066 -384.90662 0 1263500 -384.90714 -384.90714 -10.862424 -30.753993 13.88424 -15.717519 -384.90714 0 1263600 -384.90715 -384.90715 0.66268472 0.34897653 -0.14209275 1.7811704 -384.90715 0 1263700 -384.90715 -384.90715 0.12869271 0.17824821 -0.20716172 0.41499165 -384.90715 0 1263800 -384.90715 -384.90715 0.050089108 0.038546958 0.067706813 0.044013552 -384.90715 0 1263900 -384.90715 -384.90715 0.047695358 0.08688322 0.091553459 -0.035350605 -384.90715 0 1263954 -384.90715 -384.90715 0.0018736341 -0.017639795 0.0046815042 0.018579193 -384.90715 0 Loop time of 0.534977 on 1 procs for 499 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 = -384.906622482 -384.907151712 -384.907151712 Force two-norm initial, final = 0.233282 2.06611e-05 Force max component initial, final = 0.207435 1.43365e-05 Final line search alpha, max atom move = 1 1.43365e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45189 | 0.45189 | 0.45189 | 0.0 | 84.47 Neigh | 0.018985 | 0.018985 | 0.018985 | 0.0 | 3.55 Comm | 0.01604 | 0.01604 | 0.01604 | 0.0 | 3.00 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.10 Other | | 0.04744 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 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 : 1263954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263954 -384.93104 -384.93104 -135.57487 60.10019 -118.33961 -348.48518 -384.93104 0 1264000 -384.93183 -384.93183 9.0882821 13.972843 11.902951 1.3890527 -384.93183 0 1264100 -384.93186 -384.93186 -0.16415168 -0.13416292 -0.23221384 -0.12607828 -384.93186 0 1264200 -384.93186 -384.93186 -0.063305794 -0.11256646 0.005405065 -0.082755991 -384.93186 0 1264300 -384.93186 -384.93186 -0.20853052 -0.18987924 -0.17613376 -0.25957855 -384.93186 0 1264400 -384.93186 -384.93186 -6.5089262e-06 2.8874455e-05 1.0762428e-05 -5.9163661e-05 -384.93186 0 1264500 -384.93186 -384.93186 -9.8466634e-07 -8.387154e-07 -9.4571724e-07 -1.1695664e-06 -384.93186 0 1264579 -384.93186 -384.93186 1.7003223e-10 4.5718552e-09 -7.885021e-09 3.8232626e-09 -384.93186 0 Loop time of 0.673452 on 1 procs for 625 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 = -384.931042129 -384.931863888 -384.931863888 Force two-norm initial, final = 0.302696 8.03924e-12 Force max component initial, final = 0.268863 6.08273e-12 Final line search alpha, max atom move = 1 6.08273e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5665 | 0.5665 | 0.5665 | 0.0 | 84.12 Neigh | 0.02704 | 0.02704 | 0.02704 | 0.0 | 4.02 Comm | 0.020321 | 0.020321 | 0.020321 | 0.0 | 3.02 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.10 Other | | 0.05881 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264579 -384.95908 -384.95908 -140.02166 121.96255 -141.07273 -400.95479 -384.95908 0 1264600 -384.96 -384.96 11.653548 -8.4506044 34.253011 9.1582385 -384.96 0 1264700 -384.96014 -384.96014 -2.0789391 -10.245742 -3.6182073 7.6271323 -384.96014 0 1264800 -384.96014 -384.96014 -2.0037709 -2.5106974 -1.6494128 -1.8512025 -384.96014 0 1264900 -384.96015 -384.96015 0.057623508 0.64664908 -0.21144953 -0.26232902 -384.96015 0 1265000 -384.96015 -384.96015 -0.031466371 -0.053026927 -0.04283331 0.0014611237 -384.96015 0 1265100 -384.96015 -384.96015 0.0015758073 0.0038834815 0.0048599212 -0.0040159807 -384.96015 0 1265200 -384.96015 -384.96015 -2.5463798e-05 -0.00023175608 3.148989e-05 0.00012387479 -384.96015 0 1265300 -384.96015 -384.96015 7.5549215e-08 4.3126439e-07 3.1739366e-07 -5.220104e-07 -384.96015 0 1265395 -384.96015 -384.96015 -6.6471536e-08 -8.0259551e-08 -2.9755899e-08 -8.9399159e-08 -384.96015 0 Loop time of 0.83985 on 1 procs for 816 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 = -384.959079235 -384.9601451 -384.9601451 Force two-norm initial, final = 0.356554 9.64048e-11 Force max component initial, final = 0.309296 6.89698e-11 Final line search alpha, max atom move = 1 6.89698e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71021 | 0.71021 | 0.71021 | 0.0 | 84.56 Neigh | 0.031276 | 0.031276 | 0.031276 | 0.0 | 3.72 Comm | 0.024929 | 0.024929 | 0.024929 | 0.0 | 2.97 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.10 Other | | 0.07242 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265395 -384.98845 -384.98845 -130.46672 173.34538 -158.87358 -405.87197 -384.98845 0 1265400 -384.98897 -384.98897 86.365999 317.55255 334.63087 -393.08542 -384.98897 0 1265500 -384.98952 -384.98952 11.81832 17.526322 2.4538321 15.474805 -384.98952 0 1265600 -384.98953 -384.98953 0.35803457 0.30837671 0.30075316 0.46497382 -384.98953 0 1265700 -384.98953 -384.98953 0.020485822 0.12511668 -0.068032848 0.0043736279 -384.98953 0 1265800 -384.98953 -384.98953 -0.0020607691 -0.0088254355 -0.0038244423 0.0064675706 -384.98953 0 1265826 -384.98953 -384.98953 -0.00017753927 -0.00046423067 0.00067359417 -0.00074198132 -384.98953 0 Loop time of 0.4675 on 1 procs for 431 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 = -384.988449676 -384.989528522 -384.989528522 Force two-norm initial, final = 0.376182 1.17016e-06 Force max component initial, final = 0.313033 5.72342e-07 Final line search alpha, max atom move = 1 5.72342e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38378 | 0.38378 | 0.38378 | 0.0 | 82.09 Neigh | 0.029322 | 0.029322 | 0.029322 | 0.0 | 6.27 Comm | 0.014411 | 0.014411 | 0.014411 | 0.0 | 3.08 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.09 Other | | 0.03946 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 Neighbor list builds = 67 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265826 -385.01554 -385.01554 -107.22704 204.78851 -169.80907 -356.66056 -385.01554 0 1265900 -385.0164 -385.0164 -7.8527745 -13.770567 -14.861642 5.0738846 -385.0164 0 1266000 -385.01642 -385.01642 0.92428976 0.61108195 1.3912812 0.77050613 -385.01642 0 1266100 -385.01642 -385.01642 1.0158375 1.1458233 1.0046573 0.89703187 -385.01642 0 1266200 -385.01642 -385.01642 0.18290481 0.18147944 -0.021677729 0.38891271 -385.01642 0 1266300 -385.01642 -385.01642 -0.00030972235 0.0015118887 -0.00073939484 -0.0017016609 -385.01642 0 1266400 -385.01642 -385.01642 -6.6520793e-05 -5.2354739e-05 -0.00016908823 2.1880587e-05 -385.01642 0 1266450 -385.01642 -385.01642 -6.0296694e-07 -3.1843697e-06 -8.6230153e-07 2.2377704e-06 -385.01642 0 Loop time of 0.657543 on 1 procs for 624 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 = -385.015544164 -385.016415804 -385.016415804 Force two-norm initial, final = 0.355007 7.43074e-09 Force max component initial, final = 0.275034 2.45449e-09 Final line search alpha, max atom move = 1 2.45449e-09 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55429 | 0.55429 | 0.55429 | 0.0 | 84.30 Neigh | 0.024914 | 0.024914 | 0.024914 | 0.0 | 3.79 Comm | 0.020254 | 0.020254 | 0.020254 | 0.0 | 3.08 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.09 Other | | 0.05736 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1266450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266450 -385.03583 -385.03583 -62.915889 220.50455 -167.48659 -241.76562 -385.03583 0 1266500 -385.03627 -385.03627 5.9151185 5.9435622 9.5321194 2.269674 -385.03627 0 1266600 -385.03629 -385.03629 2.2225604 5.7563826 -0.78747422 1.6987727 -385.03629 0 1266700 -385.03629 -385.03629 1.2924199 3.6890671 0.83334557 -0.64515306 -385.03629 0 1266800 -385.03629 -385.03629 0.070878342 0.0076972101 0.10431844 0.10061937 -385.03629 0 1266900 -385.03629 -385.03629 0.00044099955 0.0022054287 0.0018734283 -0.0027558584 -385.03629 0 1267000 -385.03629 -385.03629 6.4007315e-06 -2.0481718e-05 -1.2839903e-05 5.2523816e-05 -385.03629 0 1267100 -385.03629 -385.03629 4.650709e-08 1.3891375e-07 1.3476309e-07 -1.3415556e-07 -385.03629 0 1267149 -385.03629 -385.03629 -3.8866208e-08 -8.8496886e-08 1.2540949e-07 -1.5351123e-07 -385.03629 0 Loop time of 0.7094 on 1 procs for 699 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 = -385.035834717 -385.036286559 -385.036286559 Force two-norm initial, final = 0.290671 1.71453e-10 Force max component initial, final = 0.186407 1.18374e-10 Final line search alpha, max atom move = 1 1.18374e-10 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60856 | 0.60856 | 0.60856 | 0.0 | 85.79 Neigh | 0.016915 | 0.016915 | 0.016915 | 0.0 | 2.38 Comm | 0.020824 | 0.020824 | 0.020824 | 0.0 | 2.94 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.09 Other | | 0.06231 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267149 -385.04441 -385.04441 0.079960943 219.31602 -150.72279 -68.353342 -385.04441 0 1267200 -385.0445 -385.0445 -0.77011161 -1.1147736 0.77811882 -1.97368 -385.0445 0 1267300 -385.0445 -385.0445 -2.6040173 -4.7183965 -1.6165129 -1.4771424 -385.0445 0 1267400 -385.0445 -385.0445 -0.40559353 -0.087069504 -0.4723015 -0.65740959 -385.0445 0 1267500 -385.0445 -385.0445 -0.19054553 -0.1904028 -0.19158951 -0.1896443 -385.0445 0 1267600 -385.0445 -385.0445 -0.8348099 -1.012749 -0.11967108 -1.3720096 -385.0445 0 1267700 -385.0445 -385.0445 -0.06840806 0.019592967 -0.12856974 -0.096247406 -385.0445 0 1267800 -385.0445 -385.0445 -0.08300728 -0.089038833 0.020509626 -0.18049263 -385.0445 0 1267900 -385.0445 -385.0445 -0.0012832596 -0.0027186057 -0.0026010845 0.0014699113 -385.0445 0 1268000 -385.0445 -385.0445 -3.1288923e-06 -3.3152293e-06 -1.2790369e-06 -4.7924107e-06 -385.0445 0 1268100 -385.0445 -385.0445 -7.4114344e-07 -9.0861924e-07 -6.2944215e-07 -6.8536892e-07 -385.0445 0 1268159 -385.0445 -385.0445 4.2439257e-08 3.3255264e-08 4.0412016e-08 5.3650492e-08 -385.0445 0 Loop time of 1.05966 on 1 procs for 1010 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 = -385.044410124 -385.044503958 -385.044503958 Force two-norm initial, final = 0.213344 5.84862e-11 Force max component initial, final = 0.169083 4.13649e-11 Final line search alpha, max atom move = 1 4.13649e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92702 | 0.92702 | 0.92702 | 0.0 | 87.48 Neigh | 0.0041137 | 0.0041137 | 0.0041137 | 0.0 | 0.39 Comm | 0.030285 | 0.030285 | 0.030285 | 0.0 | 2.86 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 0.10 Other | | 0.09698 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268159 -385.03754 -385.03754 74.38438 199.49124 -122.51789 146.1798 -385.03754 0 1268200 -385.03769 -385.03769 -5.9632583 -6.8934825 5.1594833 -16.155776 -385.03769 0 1268300 -385.0377 -385.0377 2.7469521 2.6134851 2.5156496 3.1117216 -385.0377 0 1268400 -385.0377 -385.0377 0.29742625 0.38790292 0.32867274 0.17570308 -385.0377 0 1268500 -385.0377 -385.0377 0.71361296 0.82619542 -0.15036324 1.4650067 -385.0377 0 1268600 -385.0377 -385.0377 -0.88213938 -0.022686717 -0.98977665 -1.6339548 -385.0377 0 1268700 -385.0377 -385.0377 0.0052263159 0.090875159 -0.026114807 -0.049081404 -385.0377 0 1268800 -385.0377 -385.0377 -0.0049836206 0.015312837 -0.016159245 -0.014104454 -385.0377 0 1268900 -385.0377 -385.0377 0.0015746284 0.0018958671 0.0017924321 0.0010355861 -385.0377 0 1269000 -385.0377 -385.0377 2.9119479e-05 2.1246714e-05 3.963094e-05 2.6480783e-05 -385.0377 0 1269049 -385.0377 -385.0377 1.8396627e-08 3.8116718e-07 -1.4058557e-07 -1.8539173e-07 -385.0377 0 Loop time of 0.896491 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.037540253 -385.037699264 -385.037699264 Force two-norm initial, final = 0.216015 5.24089e-10 Force max component initial, final = 0.153799 2.93833e-10 Final line search alpha, max atom move = 1 2.93833e-10 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78258 | 0.78258 | 0.78258 | 0.0 | 87.29 Neigh | 0.0065734 | 0.0065734 | 0.0065734 | 0.0 | 0.73 Comm | 0.025618 | 0.025618 | 0.025618 | 0.0 | 2.86 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.10 Other | | 0.08066 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 1269049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269049 -385.01406 -385.01406 143.69665 156.18518 -89.230158 364.13494 -385.01406 0 1269100 -385.01484 -385.01484 6.6599825 8.4174874 9.3225077 2.2399525 -385.01484 0 1269200 -385.01488 -385.01488 -6.0643813 -2.6504789 -4.5446814 -10.997984 -385.01488 0 1269300 -385.01488 -385.01488 -0.47475742 -0.49618443 -0.25408705 -0.67400077 -385.01488 0 1269400 -385.01488 -385.01488 0.12354299 0.14462205 0.072193549 0.15381337 -385.01488 0 1269500 -385.01488 -385.01488 7.5818435e-05 0.00011572291 -0.00015090509 0.00026263748 -385.01488 0 1269600 -385.01488 -385.01488 3.8002604e-06 1.7936574e-06 7.4002135e-06 2.2069104e-06 -385.01488 0 1269700 -385.01488 -385.01488 1.0131933e-06 5.9185673e-07 2.0913117e-06 3.564115e-07 -385.01488 0 1269774 -385.01488 -385.01488 3.7901392e-09 3.4905363e-09 3.1337914e-09 4.74609e-09 -385.01488 0 Loop time of 0.801877 on 1 procs for 725 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 = -385.014057066 -385.014876706 -385.014876706 Force two-norm initial, final = 0.326363 6.40758e-12 Force max component initial, final = 0.280753 3.65898e-12 Final line search alpha, max atom move = 1 3.65898e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6749 | 0.6749 | 0.6749 | 0.0 | 84.17 Neigh | 0.030248 | 0.030248 | 0.030248 | 0.0 | 3.77 Comm | 0.024518 | 0.024518 | 0.024518 | 0.0 | 3.06 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.10 Other | | 0.0713 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 Neighbor list builds = 65 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269774 -384.97579 -384.97579 199.42533 96.634249 -57.323726 558.96546 -384.97579 0 1269800 -384.97751 -384.97751 -6.7553771 -8.4156374 -10.859783 -0.99071067 -384.97751 0 1269900 -384.97765 -384.97765 -7.278076 -9.3422287 -12.074333 -0.41766624 -384.97765 0 1270000 -384.97765 -384.97765 0.41517994 1.8460533 -0.17466555 -0.42584795 -384.97765 0 1270100 -384.97765 -384.97765 -0.0099242668 -0.0082382291 -0.029244665 0.0077100941 -384.97765 0 1270200 -384.97765 -384.97765 3.4320915e-05 6.4508052e-05 -4.2713296e-06 4.2726022e-05 -384.97765 0 1270300 -384.97765 -384.97765 7.8999786e-07 3.3926607e-06 6.0472224e-06 -7.0698895e-06 -384.97765 0 1270400 -384.97765 -384.97765 2.965492e-06 2.8920978e-06 3.9141484e-06 2.0902298e-06 -384.97765 0 1270497 -384.97765 -384.97765 8.6799075e-09 1.802443e-08 -3.6199148e-08 4.4214441e-08 -384.97765 0 Loop time of 0.75188 on 1 procs for 723 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 = -384.975789217 -384.97764817 -384.97764817 Force two-norm initial, final = 0.463035 4.69372e-11 Force max component initial, final = 0.43104 3.40897e-11 Final line search alpha, max atom move = 1 3.40897e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63921 | 0.63921 | 0.63921 | 0.0 | 85.01 Neigh | 0.023392 | 0.023392 | 0.023392 | 0.0 | 3.11 Comm | 0.022246 | 0.022246 | 0.022246 | 0.0 | 2.96 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.09 Other | | 0.06622 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 1270497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270497 -384.92654 -384.92654 233.13128 29.347268 -30.519482 700.56605 -384.92654 0 1270500 -384.92702 -384.92702 578.67536 461.18342 365.86722 908.97544 -384.92702 0 1270600 -384.92945 -384.92945 1.5058545 -2.4935942 0.35740715 6.6537505 -384.92945 0 1270700 -384.92945 -384.92945 3.8503528 6.5113388 2.1510368 2.8886829 -384.92945 0 1270800 -384.92946 -384.92946 -0.068035123 0.21305083 -0.094281212 -0.32287499 -384.92946 0 1270883 -384.92946 -384.92946 -0.066187474 -0.11690849 -0.097809539 0.016155605 -384.92946 0 Loop time of 0.419713 on 1 procs for 386 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 = -384.926535798 -384.929455445 -384.929455445 Force two-norm initial, final = 0.572559 0.000130056 Force max component initial, final = 0.540343 9.02069e-05 Final line search alpha, max atom move = 1 9.02069e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34373 | 0.34373 | 0.34373 | 0.0 | 81.90 Neigh | 0.026681 | 0.026681 | 0.026681 | 0.0 | 6.36 Comm | 0.013054 | 0.013054 | 0.013054 | 0.0 | 3.11 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.02 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.09 Other | | 0.03579 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 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 : 1270883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270883 -384.87087 -384.87087 240.12699 -38.36069 -12.21022 770.95188 -384.87087 0 1270900 -384.87409 -384.87409 -59.611296 51.256681 0.10496485 -230.19553 -384.87409 0 1271000 -384.87439 -384.87439 0.16164608 4.7779685 2.5007349 -6.7937652 -384.87439 0 1271100 -384.8744 -384.8744 2.724617 6.5812256 7.5289004 -5.9362749 -384.8744 0 1271200 -384.8744 -384.8744 -0.3107226 0.039338535 0.12679332 -1.0982997 -384.8744 0 1271300 -384.8744 -384.8744 2.467854 2.1100618 4.0066787 1.2868215 -384.8744 0 1271400 -384.8744 -384.8744 0.38203235 0.3920345 0.18954832 0.56451424 -384.8744 0 1271500 -384.8744 -384.8744 0.077311052 0.18019932 -0.075398805 0.12713264 -384.8744 0 1271600 -384.8744 -384.8744 0.1377272 0.11456017 0.057471293 0.24115014 -384.8744 0 1271700 -384.8744 -384.8744 0.064657183 0.10592689 0.13641506 -0.048370396 -384.8744 0 1271800 -384.8744 -384.8744 0.0010252332 0.0018785054 0.00086083173 0.00033636252 -384.8744 0 1271900 -384.8744 -384.8744 0.00053855765 0.0010191982 0.00064003844 -4.3563696e-05 -384.8744 0 1272000 -384.8744 -384.8744 -9.0168578e-07 4.0633256e-06 -8.5676354e-06 1.7992524e-06 -384.8744 0 1272090 -384.8744 -384.8744 6.8440657e-09 1.4441384e-08 5.0623731e-10 5.5845757e-09 -384.8744 0 Loop time of 1.37298 on 1 procs for 1207 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 = -384.870868836 -384.874404692 -384.874404692 Force two-norm initial, final = 0.631368 1.53087e-11 Force max component initial, final = 0.594778 1.11464e-11 Final line search alpha, max atom move = 1 1.11464e-11 Iterations, force evaluations = 1207 2413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1046 | 1.1046 | 1.1046 | 0.0 | 80.45 Neigh | 0.10688 | 0.10688 | 0.10688 | 0.0 | 7.78 Comm | 0.043512 | 0.043512 | 0.043512 | 0.0 | 3.17 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.02 Modify | 0.0012517 | 0.0012517 | 0.0012517 | 0.0 | 0.09 Other | | 0.1165 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 218 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272090 -384.81258 -384.81258 234.08046 -96.000152 -3.3819648 801.6235 -384.81258 0 1272100 -384.81581 -384.81581 -40.794181 16.853474 -22.417876 -116.81814 -384.81581 0 1272200 -384.81637 -384.81637 -3.8909699 -5.3961799 7.7599248 -14.036655 -384.81637 0 1272300 -384.81637 -384.81637 -1.2768961 -2.630952 -0.3034078 -0.89632851 -384.81637 0 1272400 -384.81637 -384.81637 -0.3799714 -0.52398021 -0.032101316 -0.58383267 -384.81637 0 1272500 -384.81637 -384.81637 0.51102666 0.52327477 0.37165413 0.63815108 -384.81637 0 1272600 -384.81637 -384.81637 0.18161805 0.23353154 0.16121855 0.15010407 -384.81637 0 1272700 -384.81637 -384.81637 0.18608637 0.3806769 0.074926788 0.10265544 -384.81637 0 1272800 -384.81637 -384.81637 0.14629917 0.050862504 0.36659445 0.021440567 -384.81637 0 1272900 -384.81637 -384.81637 0.10265181 0.00069988543 0.34938206 -0.042126503 -384.81637 0 1273000 -384.81637 -384.81637 0.01405309 0.017074479 0.0050750967 0.020009694 -384.81637 0 1273100 -384.81637 -384.81637 0.0044781712 0.0018137418 0.0084121832 0.0032085887 -384.81637 0 1273200 -384.81637 -384.81637 5.2291829e-05 -0.001239331 0.0011386822 0.00025752425 -384.81637 0 1273300 -384.81637 -384.81637 1.8300738e-07 3.4711804e-07 3.4255354e-07 -1.4064944e-07 -384.81637 0 1273371 -384.81637 -384.81637 -8.9241198e-09 -7.991141e-09 -1.0361026e-08 -8.4201921e-09 -384.81637 0 Loop time of 1.33222 on 1 procs for 1281 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 = -384.812580197 -384.816373662 -384.816373662 Force two-norm initial, final = 0.660782 1.65177e-11 Force max component initial, final = 0.618596 7.99722e-12 Final line search alpha, max atom move = 1 7.99722e-12 Iterations, force evaluations = 1281 2562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.139 | 1.139 | 1.139 | 0.0 | 85.50 Neigh | 0.034419 | 0.034419 | 0.034419 | 0.0 | 2.58 Comm | 0.039101 | 0.039101 | 0.039101 | 0.0 | 2.94 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.02 Modify | 0.00125 | 0.00125 | 0.00125 | 0.0 | 0.09 Other | | 0.1182 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273371 -384.75493 -384.75493 222.95009 -135.0597 -0.68060275 804.59058 -384.75493 0 1273400 -384.75841 -384.75841 63.107359 78.79434 78.455522 32.072216 -384.75841 0 1273500 -384.75862 -384.75862 -11.17347 -31.691872 -14.418163 12.589623 -384.75862 0 1273600 -384.75863 -384.75863 0.40866401 0.41445481 0.43059669 0.38094052 -384.75863 0 1273700 -384.75863 -384.75863 -0.092981602 -0.1250689 0.024135507 -0.17801142 -384.75863 0 1273800 -384.75863 -384.75863 0.039403083 0.018309539 0.064811681 0.035088029 -384.75863 0 1273900 -384.75863 -384.75863 0.0048830684 0.026338448 -0.001659305 -0.010029938 -384.75863 0 1274000 -384.75863 -384.75863 0.0049435468 -0.0080436368 0.020209982 0.0026642955 -384.75863 0 1274100 -384.75863 -384.75863 0.0012792074 -0.0048994809 0.0059412048 0.0027958984 -384.75863 0 1274200 -384.75863 -384.75863 -9.440588e-06 -1.1491685e-05 -7.5392415e-06 -9.2908378e-06 -384.75863 0 1274300 -384.75863 -384.75863 4.173959e-07 2.8360697e-07 6.9425616e-07 2.7432455e-07 -384.75863 0 1274344 -384.75863 -384.75863 9.0246379e-09 1.1576572e-08 1.2930662e-08 2.56668e-09 -384.75863 0 Loop time of 0.995944 on 1 procs for 973 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 = -384.754925968 -384.75863081 -384.75863081 Force two-norm initial, final = 0.666653 1.79356e-11 Force max component initial, final = 0.621041 9.98299e-12 Final line search alpha, max atom move = 1 9.98299e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83979 | 0.83979 | 0.83979 | 0.0 | 84.32 Neigh | 0.037684 | 0.037684 | 0.037684 | 0.0 | 3.78 Comm | 0.029961 | 0.029961 | 0.029961 | 0.0 | 3.01 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.10 Other | | 0.08732 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 83 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 : 1274344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274344 -384.70061 -384.70061 211.32901 -147.30903 2.2806073 779.01545 -384.70061 0 1274400 -384.70385 -384.70385 29.432617 -7.8292885 68.747176 27.379962 -384.70385 0 1274500 -384.70392 -384.70392 1.6961522 0.0044463165 3.4084445 1.6755658 -384.70392 0 1274600 -384.70393 -384.70393 0.003503372 0.092098575 -0.2213084 0.13971994 -384.70393 0 1274700 -384.70393 -384.70393 -0.00089903584 -0.0051883774 -0.01851365 0.02100492 -384.70393 0 1274722 -384.70393 -384.70393 -0.035029618 -0.030538819 -0.039203411 -0.035346624 -384.70393 0 Loop time of 0.405911 on 1 procs for 378 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 = -384.700609513 -384.703926354 -384.703926354 Force two-norm initial, final = 0.645981 4.73152e-05 Force max component initial, final = 0.601453 3.02741e-05 Final line search alpha, max atom move = 1 3.02741e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32562 | 0.32562 | 0.32562 | 0.0 | 80.22 Neigh | 0.033566 | 0.033566 | 0.033566 | 0.0 | 8.27 Comm | 0.012825 | 0.012825 | 0.012825 | 0.0 | 3.16 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.09 Other | | 0.03347 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 63 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 : 1274722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274722 -384.72272 -384.72272 -93.332124 -37.479305 59.595513 -302.11258 -384.72272 0 1274800 -384.72314 -384.72314 -9.6947913 -18.936236 -19.353304 9.2051656 -384.72314 0 1274900 -384.72316 -384.72316 -5.7836399 -9.6022176 -9.8507759 2.1020738 -384.72316 0 1275000 -384.72316 -384.72316 -2.8144052 -3.8847408 -3.9508413 -0.60763362 -384.72316 0 1275100 -384.72316 -384.72316 0.057716294 0.15657712 -0.29157684 0.3081486 -384.72316 0 1275200 -384.72316 -384.72316 0.055831148 0.068321475 0.085448106 0.013723864 -384.72316 0 1275300 -384.72316 -384.72316 0.054494261 0.078966136 -0.061555748 0.14607239 -384.72316 0 1275400 -384.72316 -384.72316 0.019600406 -0.011711125 0.078432355 -0.0079200112 -384.72316 0 1275500 -384.72316 -384.72316 -2.4376699e-05 -0.00077808928 -0.00059920519 0.0013041644 -384.72316 0 1275600 -384.72316 -384.72316 -2.7156178e-06 -2.1118962e-06 -1.2391815e-06 -4.7957757e-06 -384.72316 0 1275700 -384.72316 -384.72316 1.0733682e-07 1.0488412e-07 1.3189917e-07 8.5227162e-08 -384.72316 0 1275733 -384.72316 -384.72316 5.4915668e-09 2.2124931e-09 5.8021859e-09 8.4600215e-09 -384.72316 0 Loop time of 1.09105 on 1 procs for 1011 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 = -384.722724337 -384.723163395 -384.723163395 Force two-norm initial, final = 0.248764 1.05858e-11 Force max component initial, final = 0.233307 6.53372e-12 Final line search alpha, max atom move = 1 6.53372e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88904 | 0.88904 | 0.88904 | 0.0 | 81.49 Neigh | 0.07419 | 0.07419 | 0.07419 | 0.0 | 6.80 Comm | 0.034331 | 0.034331 | 0.034331 | 0.0 | 3.15 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.09 Other | | 0.0923 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 150 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275733 -384.67144 -384.67144 199.33076 -131.22123 14.015686 715.19782 -384.67144 0 1275800 -384.67412 -384.67412 -6.8699659 -1.7435905 2.8607234 -21.727031 -384.67412 0 1275900 -384.67416 -384.67416 1.681491 4.4311243 4.0187167 -3.405368 -384.67416 0 1276000 -384.67416 -384.67416 0.078533965 0.024848389 0.13266444 0.07808907 -384.67416 0 1276100 -384.67416 -384.67416 0.082514967 0.14123097 -0.034778197 0.14109213 -384.67416 0 1276200 -384.67416 -384.67416 -0.011492339 0.039632343 -0.04260587 -0.031503491 -384.67416 0 1276264 -384.67416 -384.67416 -4.0467692e-05 0.00013126647 0.00030371829 -0.00055638783 -384.67416 0 Loop time of 0.55609 on 1 procs for 531 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 = -384.671435933 -384.674156205 -384.674156205 Force two-norm initial, final = 0.591406 6.38279e-07 Force max component initial, final = 0.552254 4.2956e-07 Final line search alpha, max atom move = 1 4.2956e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44803 | 0.44803 | 0.44803 | 0.0 | 80.57 Neigh | 0.043841 | 0.043841 | 0.043841 | 0.0 | 7.88 Comm | 0.017639 | 0.017639 | 0.017639 | 0.0 | 3.17 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.19 Other | | 0.04547 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276264 -384.62961 -384.62961 200.78775 -77.032864 22.860524 656.5356 -384.62961 0 1276300 -384.6317 -384.6317 90.333384 47.337796 92.093274 131.56908 -384.6317 0 1276400 -384.63179 -384.63179 12.470552 22.190084 18.308415 -3.0868433 -384.63179 0 1276500 -384.6318 -384.6318 4.6464703 7.373319 6.6201869 -0.054094889 -384.6318 0 1276600 -384.63181 -384.63181 0.67619882 1.3731274 1.110799 -0.45532996 -384.63181 0 1276700 -384.63181 -384.63181 0.011333659 0.36653556 -0.53098958 0.198455 -384.63181 0 1276800 -384.63181 -384.63181 0.064232333 0.18631489 0.11987478 -0.11349267 -384.63181 0 1276900 -384.63181 -384.63181 -3.0072937e-05 -0.0015264899 0.00095285951 0.00048341162 -384.63181 0 1277000 -384.63181 -384.63181 4.4304924e-05 1.4082788e-05 1.6740803e-05 0.00010209118 -384.63181 0 1277100 -384.63181 -384.63181 -3.0982952e-08 -4.9998608e-08 -3.0494675e-08 -1.2455572e-08 -384.63181 0 1277138 -384.63181 -384.63181 5.9222138e-09 5.7770965e-09 -5.0125402e-09 1.7002085e-08 -384.63181 0 Loop time of 1.02643 on 1 procs for 874 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 = -384.629609329 -384.631806576 -384.631806576 Force two-norm initial, final = 0.536826 1.44476e-11 Force max component initial, final = 0.507081 1.31302e-11 Final line search alpha, max atom move = 1 1.31302e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7895 | 0.7895 | 0.7895 | 0.0 | 76.92 Neigh | 0.11894 | 0.11894 | 0.11894 | 0.0 | 11.59 Comm | 0.03415 | 0.03415 | 0.03415 | 0.0 | 3.33 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.08 Other | | 0.08281 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 227 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277138 -384.59546 -384.59546 186.92877 -32.384607 25.929748 567.24116 -384.59546 0 1277200 -384.59703 -384.59703 13.01349 14.601312 18.932008 5.5071501 -384.59703 0 1277300 -384.59706 -384.59706 -2.8360688 -3.8871482 -2.7760952 -1.8449631 -384.59706 0 1277400 -384.59706 -384.59706 0.43164661 0.34633429 0.53796523 0.4106403 -384.59706 0 1277500 -384.59706 -384.59706 1.3896749 1.0353507 1.7904794 1.3431946 -384.59706 0 1277600 -384.59706 -384.59706 0.032589314 -0.030757233 0.053818658 0.074706519 -384.59706 0 1277700 -384.59706 -384.59706 0.0068032676 0.077743365 -0.063140859 0.0058072964 -384.59706 0 1277727 -384.59706 -384.59706 -0.0032446155 -0.018059272 -0.027232749 0.035558175 -384.59706 0 Loop time of 0.640935 on 1 procs for 589 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 = -384.595457366 -384.59706463 -384.59706463 Force two-norm initial, final = 0.460469 4.63644e-05 Force max component initial, final = 0.438216 2.74682e-05 Final line search alpha, max atom move = 1 2.74682e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53377 | 0.53377 | 0.53377 | 0.0 | 83.28 Neigh | 0.031347 | 0.031347 | 0.031347 | 0.0 | 4.89 Comm | 0.019558 | 0.019558 | 0.019558 | 0.0 | 3.05 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.09 Other | | 0.05558 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277727 -384.56901 -384.56901 147.81722 -27.584099 14.884479 456.15129 -384.56901 0 1277800 -384.57001 -384.57001 11.070309 18.534666 18.460721 -3.7844601 -384.57001 0 1277900 -384.57002 -384.57002 4.6166794 6.6586184 6.464138 0.72728172 -384.57002 0 1278000 -384.57002 -384.57002 0.37743181 0.97820802 0.74086756 -0.58678016 -384.57002 0 1278100 -384.57002 -384.57002 -0.024591577 0.042429455 -0.10068019 -0.015523994 -384.57002 0 1278200 -384.57002 -384.57002 0.14406548 0.12536919 0.25500272 0.051824537 -384.57002 0 1278300 -384.57002 -384.57002 -0.029202475 0.033950064 -0.08810773 -0.03344976 -384.57002 0 1278400 -384.57002 -384.57002 0.0042793932 -0.014872897 0.011582692 0.016128385 -384.57002 0 1278500 -384.57002 -384.57002 -0.0017630683 -0.00047922531 -0.0018269442 -0.0029830354 -384.57002 0 1278600 -384.57002 -384.57002 -1.1263231e-07 -6.0288933e-08 -9.4902508e-08 -1.8270548e-07 -384.57002 0 1278700 -384.57002 -384.57002 3.0790859e-08 -3.77799e-09 4.6504988e-08 4.9645579e-08 -384.57002 0 1278740 -384.57002 -384.57002 3.0363992e-08 3.2178466e-08 4.5966025e-08 1.2947486e-08 -384.57002 0 Loop time of 1.08883 on 1 procs for 1013 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 = -384.569013715 -384.57002103 -384.57002103 Force two-norm initial, final = 0.369328 4.51303e-11 Force max component initial, final = 0.352476 3.55255e-11 Final line search alpha, max atom move = 1 3.55255e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91262 | 0.91262 | 0.91262 | 0.0 | 83.82 Neigh | 0.04743 | 0.04743 | 0.04743 | 0.0 | 4.36 Comm | 0.032886 | 0.032886 | 0.032886 | 0.0 | 3.02 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.09 Other | | 0.09468 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278740 -384.55005 -384.55005 102.14165 -38.070628 6.3314901 338.16408 -384.55005 0 1278800 -384.55055 -384.55055 -16.445456 -3.9815899 -5.2403096 -40.114469 -384.55055 0 1278900 -384.55056 -384.55056 -2.7362212 -0.23658192 -0.38012188 -7.5919598 -384.55056 0 1279000 -384.55057 -384.55057 -0.4459726 -0.060539747 -0.17312043 -1.1042576 -384.55057 0 1279100 -384.55057 -384.55057 0.2350939 0.25481817 0.21096592 0.23949759 -384.55057 0 1279200 -384.55057 -384.55057 -0.038827573 -0.059641024 -0.027945958 -0.028895738 -384.55057 0 1279300 -384.55057 -384.55057 -0.032508671 -0.0063009711 -0.045412762 -0.04581228 -384.55057 0 1279400 -384.55057 -384.55057 -0.022840714 -0.054310718 -0.0016045502 -0.012606873 -384.55057 0 1279500 -384.55057 -384.55057 -0.0031660699 -0.0027551594 0.0016333176 -0.0083763679 -384.55057 0 1279553 -384.55057 -384.55057 0.00012520609 -3.953027e-06 0.00012997364 0.00024959765 -384.55057 0 Loop time of 0.899153 on 1 procs for 813 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 = -384.550051904 -384.55056624 -384.55056624 Force two-norm initial, final = 0.273722 3.28279e-07 Force max component initial, final = 0.261353 1.9289e-07 Final line search alpha, max atom move = 1 1.9289e-07 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71754 | 0.71754 | 0.71754 | 0.0 | 79.80 Neigh | 0.077392 | 0.077392 | 0.077392 | 0.0 | 8.61 Comm | 0.029333 | 0.029333 | 0.029333 | 0.0 | 3.26 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.09 Other | | 0.07392 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 150 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279553 -384.53892 -384.53892 61.206054 -33.586851 0.81456837 216.39045 -384.53892 0 1279600 -384.53911 -384.53911 -5.8853005 -4.4741082 -7.4522093 -5.7295839 -384.53911 0 1279700 -384.53911 -384.53911 -0.11276317 0.2585892 -0.40171656 -0.19516214 -384.53911 0 1279800 -384.53911 -384.53911 -0.11272704 -0.14781239 -0.10489726 -0.085471472 -384.53911 0 1279900 -384.53911 -384.53911 -0.0027995166 -0.0012139086 0.014583152 -0.021767793 -384.53911 0 1279942 -384.53911 -384.53911 0.006422727 -0.045477448 0.014736343 0.050009286 -384.53911 0 Loop time of 0.410304 on 1 procs for 389 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 = -384.53892346 -384.53911377 -384.53911377 Force two-norm initial, final = 0.17499 5.3731e-05 Force max component initial, final = 0.167258 3.86527e-05 Final line search alpha, max atom move = 1 3.86527e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35222 | 0.35222 | 0.35222 | 0.0 | 85.84 Neigh | 0.0090208 | 0.0090208 | 0.0090208 | 0.0 | 2.20 Comm | 0.011877 | 0.011877 | 0.011877 | 0.0 | 2.89 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.10 Other | | 0.0367 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 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 : 1279942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279942 -384.53622 -384.53622 32.946117 6.0026873 -0.11928411 92.954946 -384.53622 0 1280000 -384.53624 -384.53624 -2.9990346 -3.9738672 -5.7460392 0.72280257 -384.53624 0 1280100 -384.53625 -384.53625 -2.9713556 -3.9338942 -4.2479055 -0.73226702 -384.53625 0 1280200 -384.53625 -384.53625 0.68101584 0.52342741 0.59455448 0.92506562 -384.53625 0 1280300 -384.53625 -384.53625 0.00028793796 0.28600164 0.22812313 -0.51326095 -384.53625 0 1280400 -384.53625 -384.53625 0.00052715876 -0.00038584483 0.0083584284 -0.0063911073 -384.53625 0 1280500 -384.53625 -384.53625 3.1916607e-05 0.00080837903 -0.0020807989 0.0013681697 -384.53625 0 1280600 -384.53625 -384.53625 0.00081531087 0.00035829167 0.0011631963 0.00092444466 -384.53625 0 1280700 -384.53625 -384.53625 -1.1972531e-06 8.8340922e-07 -3.9927906e-06 -4.8237797e-07 -384.53625 0 1280800 -384.53625 -384.53625 5.1208922e-11 5.5005653e-09 5.4366193e-09 -1.0783558e-08 -384.53625 0 1280836 -384.53625 -384.53625 -9.7079692e-09 -2.1360658e-08 1.3616807e-08 -2.1380057e-08 -384.53625 0 Loop time of 0.930906 on 1 procs for 894 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.536215916 -384.536246961 -384.536246961 Force two-norm initial, final = 0.0735398 2.57919e-11 Force max component initial, final = 0.0718546 1.65267e-11 Final line search alpha, max atom move = 1 1.65267e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80811 | 0.80811 | 0.80811 | 0.0 | 86.81 Neigh | 0.010545 | 0.010545 | 0.010545 | 0.0 | 1.13 Comm | 0.027499 | 0.027499 | 0.027499 | 0.0 | 2.95 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.10 Other | | 0.08365 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 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 : 1280836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280836 -384.54202 -384.54202 10.42175 54.26015 1.7074515 -24.702351 -384.54202 0 1280900 -384.54204 -384.54204 -0.96603977 -1.3575602 -1.62887 0.088310874 -384.54204 0 1281000 -384.54204 -384.54204 0.090552685 -1.1112302 0.11692151 1.2659668 -384.54204 0 1281100 -384.54204 -384.54204 1.3964339 1.20298 1.6701507 1.3161708 -384.54204 0 1281200 -384.54204 -384.54204 -0.0093044259 0.00819814 -0.026404993 -0.0097064245 -384.54204 0 1281266 -384.54204 -384.54204 0.006657326 0.0062055721 0.012707302 0.0010591035 -384.54204 0 Loop time of 0.451445 on 1 procs for 430 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.542021464 -384.542044528 -384.542044528 Force two-norm initial, final = 0.0493759 1.86774e-05 Force max component initial, final = 0.0419451 9.82342e-06 Final line search alpha, max atom move = 1 9.82342e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38876 | 0.38876 | 0.38876 | 0.0 | 86.12 Neigh | 0.0091863 | 0.0091863 | 0.0091863 | 0.0 | 2.03 Comm | 0.012996 | 0.012996 | 0.012996 | 0.0 | 2.88 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.09 Other | | 0.04001 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281266 -384.55577 -384.55577 -33.130697 68.176463 -0.30147633 -167.26708 -384.55577 0 1281300 -384.55595 -384.55595 -0.4998588 -13.411961 -0.43079421 12.343179 -384.55595 0 1281400 -384.55596 -384.55596 -4.0001455 -0.80385638 -1.3197854 -9.8767948 -384.55596 0 1281500 -384.55596 -384.55596 -1.0198892 0.22526455 0.012076704 -3.2970088 -384.55596 0 1281600 -384.55596 -384.55596 -1.2173943 0.15124519 0.76690542 -4.5703334 -384.55596 0 1281700 -384.55596 -384.55596 -0.040839674 -0.55685428 0.31035039 0.12398486 -384.55596 0 1281800 -384.55596 -384.55596 -0.0058320567 -0.017014554 0.011625362 -0.012106978 -384.55596 0 1281900 -384.55596 -384.55596 -0.0025513245 -0.0057417987 0.00043092348 -0.0023430984 -384.55596 0 1282000 -384.55596 -384.55596 7.9112322e-05 8.9882385e-05 8.0910325e-05 6.6544257e-05 -384.55596 0 1282100 -384.55596 -384.55596 -1.6419641e-08 1.0128778e-07 1.1987028e-07 -2.7041698e-07 -384.55596 0 1282200 -384.55596 -384.55596 4.4405063e-08 2.7422008e-08 5.9971216e-08 4.5821964e-08 -384.55596 0 1282237 -384.55596 -384.55596 1.0775479e-08 1.067062e-08 1.2476229e-08 9.1795883e-09 -384.55596 0 Loop time of 1.06108 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 = -384.555772675 -384.555962224 -384.555962224 Force two-norm initial, final = 0.147581 1.55859e-11 Force max component initial, final = 0.129304 9.64422e-12 Final line search alpha, max atom move = 1 9.64422e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89931 | 0.89931 | 0.89931 | 0.0 | 84.75 Neigh | 0.036003 | 0.036003 | 0.036003 | 0.0 | 3.39 Comm | 0.031143 | 0.031143 | 0.031143 | 0.0 | 2.94 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.09 Other | | 0.09348 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282237 -384.57681 -384.57681 -94.657356 44.821459 -8.05292 -320.74061 -384.57681 0 1282300 -384.57735 -384.57735 27.567809 23.037381 31.190121 28.475926 -384.57735 0 1282400 -384.57737 -384.57737 1.0148075 0.30025703 1.3024602 1.4417054 -384.57737 0 1282500 -384.57737 -384.57737 -0.098554718 0.27824224 -0.33750579 -0.2364006 -384.57737 0 1282600 -384.57737 -384.57737 0.4576375 0.56354938 0.2483346 0.56102852 -384.57737 0 1282700 -384.57737 -384.57737 -0.007880335 -0.012294847 -0.02825001 0.016903852 -384.57737 0 1282800 -384.57737 -384.57737 -0.00012571649 -0.00013160922 -0.00013319762 -0.00011234263 -384.57737 0 1282900 -384.57737 -384.57737 -3.1168206e-05 -3.3459694e-05 -2.4861686e-05 -3.5183239e-05 -384.57737 0 1283000 -384.57737 -384.57737 4.1029747e-07 1.3261508e-06 2.9218622e-07 -3.8744459e-07 -384.57737 0 1283066 -384.57737 -384.57737 2.104282e-09 3.7383389e-08 -4.3001861e-08 1.1931317e-08 -384.57737 0 Loop time of 0.881767 on 1 procs for 829 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.576805904 -384.577374647 -384.577374647 Force two-norm initial, final = 0.262596 4.66577e-11 Force max component initial, final = 0.247931 3.32363e-11 Final line search alpha, max atom move = 1 3.32363e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73402 | 0.73402 | 0.73402 | 0.0 | 83.24 Neigh | 0.045437 | 0.045437 | 0.045437 | 0.0 | 5.15 Comm | 0.026662 | 0.026662 | 0.026662 | 0.0 | 3.02 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.09 Other | | 0.07467 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 100 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283066 -384.60515 -384.60515 -161.01884 15.4916 -23.287193 -475.26092 -384.60515 0 1283100 -384.60624 -384.60624 -15.283408 -42.075068 -38.40674 34.631584 -384.60624 0 1283200 -384.60631 -384.60631 -0.60491409 -7.2997692 -8.5171582 14.002185 -384.60631 0 1283300 -384.60631 -384.60631 1.3928239 -0.23154084 -0.42326921 4.8332817 -384.60631 0 1283400 -384.60631 -384.60631 0.65401682 0.28448486 0.2479161 1.4296495 -384.60631 0 1283500 -384.60631 -384.60631 0.40361819 0.26815446 0.58358581 0.35911431 -384.60631 0 1283600 -384.60631 -384.60631 0.33218335 0.047826523 0.3120481 0.63667541 -384.60631 0 1283700 -384.60631 -384.60631 0.24307815 0.54545512 0.20521418 -0.021434849 -384.60631 0 1283800 -384.60631 -384.60631 0.090496593 -0.2718757 0.70623424 -0.16286876 -384.60631 0 1283900 -384.60631 -384.60631 0.073242093 0.11373972 0.043620727 0.062365833 -384.60631 0 1283966 -384.60631 -384.60631 0.072241427 0.060650514 0.12955079 0.026522972 -384.60631 0 Loop time of 0.940855 on 1 procs for 900 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 = -384.605146376 -384.606312848 -384.606312848 Force two-norm initial, final = 0.383958 0.000120547 Force max component initial, final = 0.367332 0.000100109 Final line search alpha, max atom move = 1 0.000100109 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79085 | 0.79085 | 0.79085 | 0.0 | 84.06 Neigh | 0.038762 | 0.038762 | 0.038762 | 0.0 | 4.12 Comm | 0.028952 | 0.028952 | 0.028952 | 0.0 | 3.08 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.09 Other | | 0.08129 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283966 -384.64153 -384.64153 -201.39961 23.509024 -28.779193 -598.92865 -384.64153 0 1284000 -384.64322 -384.64322 32.886493 59.88205 33.669103 5.1083247 -384.64322 0 1284100 -384.64338 -384.64338 18.752499 31.445387 27.522178 -2.7100694 -384.64338 0 1284200 -384.64341 -384.64341 4.2227631 7.1415162 6.597263 -1.0704899 -384.64341 0 1284300 -384.64341 -384.64341 2.5003063 3.4685935 3.3154541 0.71687135 -384.64341 0 1284400 -384.64341 -384.64341 -0.07056033 0.29731129 -0.51484762 0.0058553434 -384.64341 0 1284500 -384.64341 -384.64341 0.0056547465 0.052366209 0.0099569446 -0.045358914 -384.64341 0 1284600 -384.64341 -384.64341 -0.024826458 -0.020282327 0.01148575 -0.065682798 -384.64341 0 1284700 -384.64341 -384.64341 -0.0048369556 -0.004172913 -0.0055073914 -0.0048305624 -384.64341 0 1284800 -384.64341 -384.64341 -0.00010937205 -0.00019972802 -2.7911869e-05 -0.00010047625 -384.64341 0 1284896 -384.64341 -384.64341 2.2018311e-07 1.8498751e-07 2.292211e-07 2.4634072e-07 -384.64341 0 Loop time of 1.11199 on 1 procs for 930 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.641528299 -384.643414231 -384.643414231 Force two-norm initial, final = 0.483329 3.02376e-10 Force max component initial, final = 0.462822 1.90375e-10 Final line search alpha, max atom move = 1 1.90375e-10 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83421 | 0.83421 | 0.83421 | 0.0 | 75.02 Neigh | 0.15365 | 0.15365 | 0.15365 | 0.0 | 13.82 Comm | 0.037458 | 0.037458 | 0.037458 | 0.0 | 3.37 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.08 Other | | 0.0856 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 313 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284896 -384.68623 -384.68623 -220.69331 59.891675 -29.166566 -692.80504 -384.68623 0 1284900 -384.68749 -384.68749 -835.67392 -1004.4213 -684.45913 -818.14134 -384.68749 0 1285000 -384.68874 -384.68874 -3.8605311 -6.8270834 -1.5718128 -3.1826972 -384.68874 0 1285100 -384.68875 -384.68875 0.32436794 0.69079653 0.45599427 -0.17368696 -384.68875 0 1285200 -384.68875 -384.68875 0.63211518 -0.11079589 0.9158601 1.0912813 -384.68875 0 1285300 -384.68875 -384.68875 -0.68864307 -0.79611933 -0.24908252 -1.0207274 -384.68875 0 1285400 -384.68875 -384.68875 1.2163511e-05 0.10051505 -0.02569778 -0.074780775 -384.68875 0 1285500 -384.68875 -384.68875 -0.0041625539 0.0062400476 -0.0036418204 -0.015085889 -384.68875 0 1285600 -384.68875 -384.68875 2.5225917e-06 -0.00018915444 0.00018379407 1.2928141e-05 -384.68875 0 1285700 -384.68875 -384.68875 -2.4886149e-09 -9.4149761e-09 -9.7871961e-09 1.1736327e-08 -384.68875 0 1285739 -384.68875 -384.68875 -4.9358782e-08 -1.2378191e-07 -2.6318917e-08 2.0244782e-09 -384.68875 0 Loop time of 0.921938 on 1 procs for 843 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 = -384.686225338 -384.688747466 -384.688747466 Force two-norm initial, final = 0.560736 9.86591e-11 Force max component initial, final = 0.535223 9.5588e-11 Final line search alpha, max atom move = 1 9.5588e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77881 | 0.77881 | 0.77881 | 0.0 | 84.48 Neigh | 0.034488 | 0.034488 | 0.034488 | 0.0 | 3.74 Comm | 0.026996 | 0.026996 | 0.026996 | 0.0 | 2.93 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.09 Other | | 0.08061 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285739 -384.73819 -384.73819 -219.59033 106.23427 -16.688312 -748.31694 -384.73819 0 1285800 -384.74115 -384.74115 -3.3015649 -2.6971917 3.198301 -10.405804 -384.74115 0 1285900 -384.74125 -384.74125 -9.8892616 -3.8064824 -11.141144 -14.720159 -384.74125 0 1286000 -384.74126 -384.74126 -0.34677611 -0.19440772 -0.5057937 -0.34012692 -384.74126 0 1286100 -384.74126 -384.74126 -0.25439092 -0.79110586 1.1332687 -1.1053356 -384.74126 0 1286200 -384.74126 -384.74126 0.20479609 0.10129035 -0.02499162 0.53808956 -384.74126 0 1286300 -384.74126 -384.74126 0.030719641 0.068386449 0.025745789 -0.0019733162 -384.74126 0 1286400 -384.74126 -384.74126 0.046069362 0.099796262 0.0073204935 0.031091331 -384.74126 0 1286500 -384.74126 -384.74126 0.00090182533 0.0039099605 0.00067293757 -0.0018774221 -384.74126 0 1286600 -384.74126 -384.74126 9.7098702e-05 0.00021110334 0.0038211551 -0.0037409623 -384.74126 0 1286700 -384.74126 -384.74126 -0.00019709332 0.00040628517 0.0010986479 -0.0020962131 -384.74126 0 1286800 -384.74126 -384.74126 0.00012054549 0.00011509236 6.9276316e-05 0.00017726781 -384.74126 0 1286900 -384.74126 -384.74126 -4.553e-09 8.7519529e-08 -6.7006154e-09 -9.4477914e-08 -384.74126 0 1286912 -384.74126 -384.74126 3.6510774e-09 1.1161499e-08 -2.7580884e-09 2.5498217e-09 -384.74126 0 Loop time of 1.26117 on 1 procs for 1173 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 = -384.738194351 -384.741257486 -384.741257486 Force two-norm initial, final = 0.610332 2.6481e-11 Force max component initial, final = 0.577949 8.61635e-12 Final line search alpha, max atom move = 1 8.61635e-12 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0607 | 1.0607 | 1.0607 | 0.0 | 84.11 Neigh | 0.053537 | 0.053537 | 0.053537 | 0.0 | 4.25 Comm | 0.03744 | 0.03744 | 0.03744 | 0.0 | 2.97 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.02 Modify | 0.0011683 | 0.0011683 | 0.0011683 | 0.0 | 0.09 Other | | 0.1081 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 113 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286912 -384.79543 -384.79543 -220.06461 122.25686 -10.510899 -771.93979 -384.79543 0 1287000 -384.79879 -384.79879 24.745462 13.451703 27.811509 32.973173 -384.79879 0 1287100 -384.79882 -384.79882 0.8685209 1.1760571 2.3422963 -0.91279072 -384.79882 0 1287200 -384.79882 -384.79882 -0.19575066 -0.066983544 -0.32069944 -0.199569 -384.79882 0 1287300 -384.79882 -384.79882 0.043302239 -0.082652182 0.20884175 0.0037171478 -384.79882 0 1287400 -384.79882 -384.79882 0.012815617 -0.019293553 0.034660162 0.023080242 -384.79882 0 1287500 -384.79882 -384.79882 -0.024977502 -0.017674212 -0.023734712 -0.033523581 -384.79882 0 1287534 -384.79882 -384.79882 -0.0051728335 -0.039666661 0.02102358 0.0031245801 -384.79882 0 Loop time of 0.689939 on 1 procs for 622 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 = -384.795430796 -384.798821687 -384.798821687 Force two-norm initial, final = 0.632514 4.09047e-05 Force max component initial, final = 0.596028 3.06121e-05 Final line search alpha, max atom move = 1 3.06121e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57638 | 0.57638 | 0.57638 | 0.0 | 83.54 Neigh | 0.033051 | 0.033051 | 0.033051 | 0.0 | 4.79 Comm | 0.020595 | 0.020595 | 0.020595 | 0.0 | 2.99 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.09 Other | | 0.05918 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287534 -384.85526 -384.85526 -224.62344 106.70502 -11.15928 -769.41605 -384.85526 0 1287600 -384.85869 -384.85869 7.2374837 37.530062 7.2853633 -23.102974 -384.85869 0 1287700 -384.85877 -384.85877 -1.3474714 2.966679 -2.3641354 -4.6449578 -384.85877 0 1287800 -384.85877 -384.85877 0.14930133 0.002270129 0.91998263 -0.47434876 -384.85877 0 1287900 -384.85877 -384.85877 0.0098105087 -0.15189854 0.18341111 -0.0020810388 -384.85877 0 1288000 -384.85877 -384.85877 -0.040832307 -0.051568176 0.01159858 -0.082527326 -384.85877 0 1288100 -384.85877 -384.85877 -0.011830688 -0.00554287 -0.0087408212 -0.021208373 -384.85877 0 1288200 -384.85877 -384.85877 -0.032207553 0.014004348 -0.063442114 -0.047184893 -384.85877 0 1288300 -384.85877 -384.85877 -0.028522812 -0.049937329 0.020722633 -0.056353739 -384.85877 0 1288400 -384.85877 -384.85877 -0.010594281 -0.024764072 -0.0038980272 -0.0031207447 -384.85877 0 1288500 -384.85877 -384.85877 -0.0021759628 -0.0027871548 -0.001457674 -0.0022830596 -384.85877 0 1288600 -384.85877 -384.85877 -0.00065957903 -0.0013981388 -7.9975925e-05 -0.00050062234 -384.85877 0 1288700 -384.85877 -384.85877 3.3829115e-08 1.7404758e-07 -3.1489325e-08 -4.1070915e-08 -384.85877 0 1288800 -384.85877 -384.85877 5.3238028e-09 4.7529493e-09 7.3115916e-09 3.9068676e-09 -384.85877 0 1288809 -384.85877 -384.85877 -7.1625506e-11 3.6218976e-10 -1.1291893e-09 5.5212307e-10 -384.85877 0 Loop time of 1.31611 on 1 procs for 1275 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 = -384.855256945 -384.8587737 -384.8587737 Force two-norm initial, final = 0.630125 1.70583e-12 Force max component initial, final = 0.59392 8.71417e-13 Final line search alpha, max atom move = 1 8.71417e-13 Iterations, force evaluations = 1275 2550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1228 | 1.1228 | 1.1228 | 0.0 | 85.31 Neigh | 0.040983 | 0.040983 | 0.040983 | 0.0 | 3.11 Comm | 0.038107 | 0.038107 | 0.038107 | 0.0 | 2.90 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.0012343 | 0.0012343 | 0.0012343 | 0.0 | 0.09 Other | | 0.1128 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288809 -384.91453 -384.91453 -229.83736 69.470996 -13.403678 -745.5794 -384.91453 0 1288900 -384.91793 -384.91793 -9.7018774 -13.728669 -24.715318 9.3383555 -384.91793 0 1289000 -384.91796 -384.91796 5.4723468 8.8401853 0.50230957 7.0745456 -384.91796 0 1289100 -384.91796 -384.91796 0.85157347 0.48731371 1.1025134 0.96489329 -384.91796 0 1289200 -384.91796 -384.91796 0.039361635 0.065696931 0.074178967 -0.021790993 -384.91796 0 1289300 -384.91796 -384.91796 -0.019234725 -0.048263998 0.043599158 -0.053039334 -384.91796 0 1289400 -384.91796 -384.91796 0.0044573085 0.021079104 -0.011396402 0.0036892231 -384.91796 0 1289500 -384.91796 -384.91796 0.0027677818 0.0042193461 0.0017675133 0.0023164861 -384.91796 0 1289600 -384.91796 -384.91796 -5.2996182e-07 -1.5157091e-05 1.3110878e-05 4.5632778e-07 -384.91796 0 1289613 -384.91796 -384.91796 -5.3692972e-07 -3.258472e-06 -3.0531236e-06 4.7008065e-06 -384.91796 0 Loop time of 0.851313 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 = -384.914534105 -384.917964353 -384.917964353 Force two-norm initial, final = 0.60849 5.73602e-09 Force max component initial, final = 0.575371 3.62847e-09 Final line search alpha, max atom move = 1 3.62847e-09 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71445 | 0.71445 | 0.71445 | 0.0 | 83.92 Neigh | 0.039129 | 0.039129 | 0.039129 | 0.0 | 4.60 Comm | 0.025263 | 0.025263 | 0.025263 | 0.0 | 2.97 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.09 Other | | 0.07156 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289613 -384.96958 -384.96958 -222.82179 22.152114 -10.92066 -679.69682 -384.96958 0 1289700 -384.97241 -384.97241 -1.3732686 20.969114 12.793943 -37.882863 -384.97241 0 1289800 -384.97245 -384.97245 0.058710365 0.10385034 -0.21868986 0.29097061 -384.97245 0 1289900 -384.97245 -384.97245 -0.045983317 -0.047056929 -0.14015461 0.049261586 -384.97245 0 1290000 -384.97245 -384.97245 0.018911493 0.026827381 -0.0071718274 0.037078927 -384.97245 0 1290100 -384.97245 -384.97245 -0.0022078565 -0.024249423 0.0017786974 0.015847156 -384.97245 0 1290106 -384.97245 -384.97245 0.0006944534 -0.021572713 0.0079366264 0.015719446 -384.97245 0 Loop time of 0.560909 on 1 procs for 493 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 = -384.969575024 -384.972445453 -384.972445453 Force two-norm initial, final = 0.552861 3.39924e-05 Force max component initial, final = 0.52439 1.66361e-05 Final line search alpha, max atom move = 1 1.66361e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46044 | 0.46044 | 0.46044 | 0.0 | 82.09 Neigh | 0.035748 | 0.035748 | 0.035748 | 0.0 | 6.37 Comm | 0.016998 | 0.016998 | 0.016998 | 0.0 | 3.03 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.10 Other | | 0.04709 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290106 -385.01566 -385.01566 -192.79157 -27.125659 5.7227497 -556.97181 -385.01566 0 1290200 -385.01759 -385.01759 9.5931986 14.108162 -3.7042138 18.375647 -385.01759 0 1290300 -385.0176 -385.0176 -6.7146687 -7.2318325 -11.005783 -1.9063909 -385.0176 0 1290400 -385.0176 -385.0176 -0.1307322 -0.10872936 -0.29879576 0.015328531 -385.0176 0 1290456 -385.0176 -385.0176 0.15864393 0.18724747 0.12850947 0.16017486 -385.0176 0 Loop time of 0.376557 on 1 procs for 350 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.015657699 -385.017598934 -385.017598934 Force two-norm initial, final = 0.453552 0.00026272 Force max component initial, final = 0.429602 0.00014438 Final line search alpha, max atom move = 1 0.00014438 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30588 | 0.30588 | 0.30588 | 0.0 | 81.23 Neigh | 0.028544 | 0.028544 | 0.028544 | 0.0 | 7.58 Comm | 0.011585 | 0.011585 | 0.011585 | 0.0 | 3.08 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.09 Other | | 0.03015 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 Neighbor list builds = 62 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 : 1290456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290456 -385.04807 -385.04807 -139.22994 -78.264321 33.687699 -373.11321 -385.04807 0 1290500 -385.04895 -385.04895 -8.8414059 3.8944631 -53.348363 22.929682 -385.04895 0 1290600 -385.04898 -385.04898 -2.6367737 -6.6801432 -7.0908845 5.8607065 -385.04898 0 1290700 -385.04898 -385.04898 -0.19922952 -0.18418734 -0.51628711 0.1027859 -385.04898 0 1290800 -385.04898 -385.04898 -0.14843694 0.26282878 -0.013982058 -0.69415755 -385.04898 0 1290900 -385.04898 -385.04898 -0.0013603846 0.01031132 -0.0011372451 -0.013255229 -385.04898 0 1291000 -385.04898 -385.04898 0.00030179582 0.00020727572 0.00047237644 0.0002257353 -385.04898 0 1291100 -385.04898 -385.04898 3.9446726e-06 8.1241074e-06 -2.3755334e-05 2.7465244e-05 -385.04898 0 1291143 -385.04898 -385.04898 1.2854804e-05 1.387784e-05 1.1980384e-05 1.2706187e-05 -385.04898 0 Loop time of 0.758625 on 1 procs for 687 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.048068645 -385.048983879 -385.048983879 Force two-norm initial, final = 0.311346 1.74669e-08 Force max component initial, final = 0.287733 1.07003e-08 Final line search alpha, max atom move = 1 1.07003e-08 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64329 | 0.64329 | 0.64329 | 0.0 | 84.80 Neigh | 0.026566 | 0.026566 | 0.026566 | 0.0 | 3.50 Comm | 0.022172 | 0.022172 | 0.022172 | 0.0 | 2.92 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.09 Other | | 0.06577 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 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 : 1291143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291143 -385.06363 -385.06363 -70.528528 -127.17328 69.688184 -154.10049 -385.06363 0 1291200 -385.06382 -385.06382 -0.94228174 -2.9139376 7.5289376 -7.4418452 -385.06382 0 1291300 -385.06383 -385.06383 2.2720306 3.4498101 1.1411592 2.2251226 -385.06383 0 1291400 -385.06383 -385.06383 -0.49278173 -0.13438877 -0.24875422 -1.0952022 -385.06383 0 1291500 -385.06383 -385.06383 -0.20832668 -0.62863766 -0.08933379 0.092991409 -385.06383 0 1291600 -385.06383 -385.06383 0.053327158 0.034382325 0.094419477 0.031179671 -385.06383 0 1291700 -385.06383 -385.06383 0.0021621825 -0.0012099131 0.0060028909 0.0016935698 -385.06383 0 1291800 -385.06383 -385.06383 0.00031183009 0.00011368807 0.0001225344 0.00069926781 -385.06383 0 1291900 -385.06383 -385.06383 -3.6317e-10 -2.2728922e-06 5.5604589e-07 1.7157568e-06 -385.06383 0 1291992 -385.06383 -385.06383 -1.3289521e-08 -1.1274585e-08 -1.3153232e-08 -1.5440748e-08 -385.06383 0 Loop time of 0.913722 on 1 procs for 849 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 = -385.063628883 -385.063826734 -385.063826734 Force two-norm initial, final = 0.169614 2.43801e-11 Force max component initial, final = 0.11882 1.19059e-11 Final line search alpha, max atom move = 1 1.19059e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79189 | 0.79189 | 0.79189 | 0.0 | 86.67 Neigh | 0.014919 | 0.014919 | 0.014919 | 0.0 | 1.63 Comm | 0.025722 | 0.025722 | 0.025722 | 0.0 | 2.82 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.10 Other | | 0.08017 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291992 -385.06197 -385.06197 2.6832321 -166.37821 106.39598 68.031933 -385.06197 0 1292000 -385.06201 -385.06201 -2.4796324 3.5161874 -7.6080682 -3.3470165 -385.06201 0 1292100 -385.06203 -385.06203 -0.36557557 -0.36984939 -0.0091609271 -0.71771639 -385.06203 0 1292200 -385.06203 -385.06203 0.077266202 0.11200575 0.050704113 0.069088745 -385.06203 0 1292300 -385.06203 -385.06203 -0.10221978 -0.094606301 -0.10249163 -0.1095614 -385.06203 0 1292400 -385.06203 -385.06203 0.058977306 0.045674082 0.070401612 0.060856224 -385.06203 0 1292500 -385.06203 -385.06203 -1.246048e-05 -0.00011437263 0.00015922628 -8.2235099e-05 -385.06203 0 1292533 -385.06203 -385.06203 -3.1052091e-06 2.8267164e-06 -8.554013e-07 -1.1286942e-05 -385.06203 0 Loop time of 0.585011 on 1 procs for 541 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 = -385.061965816 -385.06202555 -385.06202555 Force two-norm initial, final = 0.162308 9.66878e-09 Force max component initial, final = 0.128277 8.70165e-09 Final line search alpha, max atom move = 1 8.70165e-09 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51139 | 0.51139 | 0.51139 | 0.0 | 87.42 Neigh | 0.00436 | 0.00436 | 0.00436 | 0.0 | 0.75 Comm | 0.016366 | 0.016366 | 0.016366 | 0.0 | 2.80 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.09 Other | | 0.05221 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292533 -385.04568 -385.04568 61.986519 -196.18614 135.68753 246.45816 -385.04568 0 1292600 -385.04605 -385.04605 2.7669595 6.6810887 3.3789891 -1.7591992 -385.04605 0 1292700 -385.04605 -385.04605 -0.00019761523 -0.040150004 0.07046028 -0.030903121 -385.04605 0 1292800 -385.04605 -385.04605 0.059855139 0.3090884 -0.079578802 -0.049944181 -385.04605 0 1292900 -385.04605 -385.04605 0.033672817 0.054511511 0.039985097 0.006521842 -385.04605 0 1293000 -385.04605 -385.04605 0.041560433 0.040895604 0.069317774 0.01446792 -385.04605 0 1293100 -385.04605 -385.04605 0.043559277 0.032454657 0.019005375 0.0792178 -385.04605 0 1293200 -385.04605 -385.04605 0.077573123 0.052185016 0.019364005 0.16117035 -385.04605 0 1293300 -385.04605 -385.04605 -0.035324231 -0.051668282 -0.037906782 -0.016397627 -385.04605 0 1293400 -385.04605 -385.04605 0.00041860224 -0.0018658091 -0.00055811832 0.0036797342 -385.04605 0 1293422 -385.04605 -385.04605 0.00017187478 0.001815453 5.902404e-05 -0.0013588527 -385.04605 0 Loop time of 0.936857 on 1 procs for 889 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 = -385.045678853 -385.046051185 -385.046051185 Force two-norm initial, final = 0.271742 1.82995e-06 Force max component initial, final = 0.190019 1.40017e-06 Final line search alpha, max atom move = 1 1.40017e-06 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81356 | 0.81356 | 0.81356 | 0.0 | 86.84 Neigh | 0.013217 | 0.013217 | 0.013217 | 0.0 | 1.41 Comm | 0.026439 | 0.026439 | 0.026439 | 0.0 | 2.82 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.10 Other | | 0.08256 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1293422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293422 -385.019 -385.019 97.334213 -218.21619 152.59603 357.6228 -385.019 0 1293500 -385.01979 -385.01979 1.8455608 14.967913 -1.5965384 -7.834692 -385.01979 0 1293600 -385.0198 -385.0198 0.12765951 0.049068678 0.16589848 0.16801136 -385.0198 0 1293700 -385.0198 -385.0198 -0.61026361 -0.76670391 -0.018126349 -1.0459606 -385.0198 0 1293800 -385.0198 -385.0198 -0.0024310229 -0.0020896039 -0.00021646923 -0.0049869955 -385.0198 0 1293900 -385.0198 -385.0198 0.0057257818 0.0077566692 0.0053346949 0.0040859814 -385.0198 0 1294000 -385.0198 -385.0198 0.00036404438 -6.3477607e-07 0.00033774278 0.00075502512 -385.0198 0 1294100 -385.0198 -385.0198 4.3882541e-05 0.00021936294 -0.00036576386 0.00027804855 -385.0198 0 1294200 -385.0198 -385.0198 1.5782759e-07 3.1099578e-07 2.5461593e-07 -9.2128925e-08 -385.0198 0 1294269 -385.0198 -385.0198 -2.4184104e-08 3.7405618e-08 -1.5129237e-07 4.1334442e-08 -385.0198 0 Loop time of 0.956913 on 1 procs for 847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.019004867 -385.019800776 -385.019800776 Force two-norm initial, final = 0.356871 1.25404e-10 Force max component initial, final = 0.275743 1.16647e-10 Final line search alpha, max atom move = 1 1.16647e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8094 | 0.8094 | 0.8094 | 0.0 | 84.58 Neigh | 0.035074 | 0.035074 | 0.035074 | 0.0 | 3.67 Comm | 0.02798 | 0.02798 | 0.02798 | 0.0 | 2.92 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.09 Other | | 0.08344 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294269 -384.98633 -384.98633 112.93864 -224.73317 155.98494 407.56417 -384.98633 0 1294300 -384.9873 -384.9873 -17.357389 -14.608973 -11.130985 -26.332207 -384.9873 0 1294400 -384.98736 -384.98736 1.3610389 11.305215 1.0681874 -8.2902859 -384.98736 0 1294500 -384.98737 -384.98737 -0.19837673 -0.49226965 -0.074536158 -0.028324397 -384.98737 0 1294600 -384.98737 -384.98737 0.13269639 0.0396952 0.42822521 -0.069831225 -384.98737 0 1294700 -384.98737 -384.98737 -0.027281011 -0.025924039 -0.020217301 -0.035701692 -384.98737 0 1294800 -384.98737 -384.98737 -0.0049486964 -0.0032231205 -0.0072960572 -0.0043269115 -384.98737 0 1294900 -384.98737 -384.98737 -0.00082672061 -0.00086342017 -0.00033687882 -0.0012798628 -384.98737 0 1295000 -384.98737 -384.98737 1.6029395e-05 1.8495239e-05 2.2538294e-05 7.0546507e-06 -384.98737 0 1295100 -384.98737 -384.98737 -1.7387486e-07 2.3008024e-08 -1.8163462e-07 -3.6299799e-07 -384.98737 0 1295148 -384.98737 -384.98737 -1.9202022e-10 -1.3493368e-09 2.6052322e-10 5.1275297e-10 -384.98737 0 Loop time of 0.960156 on 1 procs for 879 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 = -384.986331024 -384.987366135 -384.987366135 Force two-norm initial, final = 0.39507 2.20568e-12 Force max component initial, final = 0.314282 1.04092e-12 Final line search alpha, max atom move = 1 1.04092e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82158 | 0.82158 | 0.82158 | 0.0 | 85.57 Neigh | 0.025788 | 0.025788 | 0.025788 | 0.0 | 2.69 Comm | 0.027538 | 0.027538 | 0.027538 | 0.0 | 2.87 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.09 Other | | 0.08419 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1295148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295148 -384.95136 -384.95136 124.64604 -199.48463 149.00728 424.41547 -384.95136 0 1295200 -384.95247 -384.95247 6.4286849 -7.1389666 8.277438 18.147583 -384.95247 0 1295300 -384.95249 -384.95249 -0.43521502 0.37965715 -0.94413622 -0.74116599 -384.95249 0 1295400 -384.95249 -384.95249 -0.13848184 -0.071247607 -0.38236311 0.0381652 -384.95249 0 1295500 -384.95249 -384.95249 -0.00017209428 0.00054480654 -0.00041669104 -0.00064439834 -384.95249 0 1295504 -384.95249 -384.95249 -8.8515483e-05 -0.0072592502 0.0071595608 -0.00016585702 -384.95249 0 Loop time of 0.388679 on 1 procs for 356 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.951357833 -384.952490401 -384.952490401 Force two-norm initial, final = 0.397666 8.20189e-06 Force max component initial, final = 0.327309 5.60049e-06 Final line search alpha, max atom move = 1 5.60049e-06 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32438 | 0.32438 | 0.32438 | 0.0 | 83.46 Neigh | 0.01969 | 0.01969 | 0.01969 | 0.0 | 5.07 Comm | 0.011665 | 0.011665 | 0.011665 | 0.0 | 3.00 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.09 Other | | 0.03253 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1295504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295504 -384.91734 -384.91734 138.47308 -139.33569 134.16549 420.58945 -384.91734 0 1295600 -384.91838 -384.91838 5.8115347 -1.85345 4.4950331 14.793021 -384.91838 0 1295700 -384.91839 -384.91839 -0.3686392 0.25051501 -1.0928164 -0.2636162 -384.91839 0 1295800 -384.91839 -384.91839 0.21793687 0.037425343 -0.10412867 0.72051394 -384.91839 0 1295894 -384.91839 -384.91839 0.010277323 0.11435907 -0.0059113586 -0.077615745 -384.91839 0 Loop time of 0.453597 on 1 procs for 390 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 = -384.917335658 -384.918389914 -384.918389914 Force two-norm initial, final = 0.374958 0.000116458 Force max component initial, final = 0.324401 8.82338e-05 Final line search alpha, max atom move = 1 8.82338e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35858 | 0.35858 | 0.35858 | 0.0 | 79.05 Neigh | 0.043715 | 0.043715 | 0.043715 | 0.0 | 9.64 Comm | 0.014469 | 0.014469 | 0.014469 | 0.0 | 3.19 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.08 Other | | 0.03639 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295894 -384.88681 -384.88681 156.60322 -58.591027 119.09395 409.30675 -384.88681 0 1295900 -384.88744 -384.88744 10.914427 46.807945 -34.921899 20.857234 -384.88744 0 1296000 -384.8877 -384.8877 -1.9518243 -1.0485619 -3.3074916 -1.4994193 -384.8877 0 1296100 -384.8877 -384.8877 1.0119294 1.9897047 0.22682407 0.81925934 -384.8877 0 1296200 -384.8877 -384.8877 -0.34908899 -0.8073147 -0.31017465 0.070222384 -384.8877 0 1296300 -384.8877 -384.8877 -0.12482255 0.046125621 -0.27744286 -0.14315042 -384.8877 0 1296356 -384.8877 -384.8877 -0.080364603 0.034728356 -0.12599246 -0.14982971 -384.8877 0 Loop time of 0.486526 on 1 procs for 462 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 = -384.886810898 -384.88769914 -384.88769914 Force two-norm initial, final = 0.348069 0.000156439 Force max component initial, final = 0.315742 0.000115572 Final line search alpha, max atom move = 1 0.000115572 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41387 | 0.41387 | 0.41387 | 0.0 | 85.07 Neigh | 0.015986 | 0.015986 | 0.015986 | 0.0 | 3.29 Comm | 0.014252 | 0.014252 | 0.014252 | 0.0 | 2.93 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.09 Other | | 0.04188 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 35 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 : 1296356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296356 -384.8619 -384.8619 155.43807 9.496209 96.794084 360.02393 -384.8619 0 1296400 -384.86252 -384.86252 18.807188 -36.295656 27.550825 65.166395 -384.86252 0 1296500 -384.86255 -384.86255 -0.034548479 -1.0788702 0.83016808 0.14505667 -384.86255 0 1296600 -384.86255 -384.86255 0.16892941 0.22515682 0.17003094 0.11160047 -384.86255 0 1296700 -384.86255 -384.86255 0.25399394 0.27109993 -0.043027382 0.53390929 -384.86255 0 1296800 -384.86255 -384.86255 0.050251091 0.016333436 0.027646563 0.10677327 -384.86255 0 1296896 -384.86255 -384.86255 0.002445189 0.0023921708 0.00066813718 0.0042752592 -384.86255 0 Loop time of 0.590172 on 1 procs for 540 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 = -384.861895913 -384.862546628 -384.862546628 Force two-norm initial, final = 0.300184 4.69961e-06 Force max component initial, final = 0.277766 3.29837e-06 Final line search alpha, max atom move = 1 3.29837e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49612 | 0.49612 | 0.49612 | 0.0 | 84.06 Neigh | 0.025558 | 0.025558 | 0.025558 | 0.0 | 4.33 Comm | 0.01737 | 0.01737 | 0.01737 | 0.0 | 2.94 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.09 Other | | 0.05049 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 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 : 1296896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296896 -384.84415 -384.84415 132.7429 42.58402 70.488916 285.15576 -384.84415 0 1296900 -384.84433 -384.84433 -111.10385 -317.74729 -180.68996 165.12571 -384.84433 0 1297000 -384.84451 -384.84451 -0.11920293 5.5920271 4.4990896 -10.448726 -384.84451 0 1297100 -384.84451 -384.84451 0.077680613 0.077623999 -0.020921285 0.17633913 -384.84451 0 1297200 -384.84451 -384.84451 0.041544576 -0.007581873 0.049541156 0.082674444 -384.84451 0 1297300 -384.84451 -384.84451 0.00087389116 -0.0022922309 0.0028589558 0.0020549486 -384.84451 0 1297400 -384.84451 -384.84451 7.478222e-07 -1.9587466e-06 -3.8899913e-07 4.5912123e-06 -384.84451 0 1297482 -384.84451 -384.84451 -1.2110787e-08 -5.2141668e-08 -2.5578203e-08 4.1387508e-08 -384.84451 0 Loop time of 0.62843 on 1 procs for 586 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 = -384.844149476 -384.844512225 -384.844512225 Force two-norm initial, final = 0.237185 5.82133e-11 Force max component initial, final = 0.220039 4.02398e-11 Final line search alpha, max atom move = 1 4.02398e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53421 | 0.53421 | 0.53421 | 0.0 | 85.01 Neigh | 0.020047 | 0.020047 | 0.020047 | 0.0 | 3.19 Comm | 0.018599 | 0.018599 | 0.018599 | 0.0 | 2.96 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.09 Other | | 0.0549 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 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 : 1297482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297482 -384.83436 -384.83436 86.717046 40.753219 38.342645 181.05527 -384.83436 0 1297500 -384.83446 -384.83446 8.6089782 2.5930299 7.4383319 15.795573 -384.83446 0 1297600 -384.83448 -384.83448 -1.052635 -1.9234929 2.0013462 -3.2357582 -384.83448 0 1297700 -384.83448 -384.83448 -0.26177307 -0.27492184 -0.36036275 -0.15003462 -384.83448 0 1297800 -384.83448 -384.83448 -0.063943358 -0.10136724 -0.11119505 0.020732212 -384.83448 0 1297900 -384.83448 -384.83448 0.0018097219 0.00349804 0.0030445195 -0.0011133937 -384.83448 0 1298000 -384.83448 -384.83448 2.1431571e-05 5.655244e-05 2.3350988e-05 -1.5608716e-05 -384.83448 0 1298100 -384.83448 -384.83448 2.3427102e-06 2.8604711e-06 1.4478329e-06 2.7198267e-06 -384.83448 0 1298200 -384.83448 -384.83448 -6.2094023e-09 1.082802e-07 -4.9451929e-08 -7.7456477e-08 -384.83448 0 1298279 -384.83448 -384.83448 -2.8162184e-08 -3.1244505e-08 -1.9118482e-08 -3.4123563e-08 -384.83448 0 Loop time of 0.800567 on 1 procs for 797 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 = -384.834360475 -384.834481464 -384.834481464 Force two-norm initial, final = 0.149934 3.91112e-11 Force max component initial, final = 0.139729 2.63346e-11 Final line search alpha, max atom move = 1 2.63346e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.694 | 0.694 | 0.694 | 0.0 | 86.69 Neigh | 0.012513 | 0.012513 | 0.012513 | 0.0 | 1.56 Comm | 0.022856 | 0.022856 | 0.022856 | 0.0 | 2.86 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.09 Other | | 0.0703 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 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 : 1298279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298279 -384.83269 -384.83269 28.330655 17.001738 3.4561874 64.534039 -384.83269 0 1298300 -384.8327 -384.8327 0.18275043 1.0987054 6.4485585 -6.9990126 -384.8327 0 1298400 -384.8327 -384.8327 0.59877438 0.71485806 0.26801318 0.81345191 -384.8327 0 1298500 -384.8327 -384.8327 0.042532015 0.059318865 0.080811733 -0.012534554 -384.8327 0 1298600 -384.8327 -384.8327 0.14203026 0.33226885 0.00043625127 0.093385668 -384.8327 0 1298700 -384.8327 -384.8327 0.026199873 0.045223673 0.04078944 -0.0074134951 -384.8327 0 1298800 -384.8327 -384.8327 0.026538647 -0.0023138652 0.020381517 0.06154829 -384.8327 0 1298900 -384.8327 -384.8327 0.0020903372 0.0013454971 0.00075837141 0.0041671432 -384.8327 0 1299000 -384.8327 -384.8327 0.0014345029 0.0012784439 0.0014036744 0.0016213904 -384.8327 0 1299100 -384.8327 -384.8327 1.0419742e-06 -3.7487498e-06 7.7718262e-06 -8.9715374e-07 -384.8327 0 1299200 -384.8327 -384.8327 -5.636204e-09 -1.1576893e-08 8.0359097e-09 -1.3367629e-08 -384.8327 0 1299238 -384.8327 -384.8327 -1.6271361e-09 -8.9154076e-10 -2.5153415e-09 -1.474526e-09 -384.8327 0 Loop time of 0.959379 on 1 procs for 959 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 = -384.832688811 -384.83270338 -384.83270338 Force two-norm initial, final = 0.0525763 4.91381e-12 Force max component initial, final = 0.0498084 1.94147e-12 Final line search alpha, max atom move = 1 1.94147e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84348 | 0.84348 | 0.84348 | 0.0 | 87.92 Neigh | 0.0019002 | 0.0019002 | 0.0019002 | 0.0 | 0.20 Comm | 0.026947 | 0.026947 | 0.026947 | 0.0 | 2.81 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.09 Other | | 0.08596 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 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 : 1299238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299238 -384.83897 -384.83897 -31.853845 -8.8659306 -29.749804 -56.9458 -384.83897 0 1299300 -384.83904 -384.83904 1.8275629 -3.0374176 6.3138296 2.2062768 -384.83904 0 1299400 -384.83904 -384.83904 0.44175377 1.0902284 0.084623945 0.15040894 -384.83904 0 1299500 -384.83904 -384.83904 0.28393358 0.49979845 0.5098137 -0.15781141 -384.83904 0 1299600 -384.83904 -384.83904 0.0020511417 0.010206438 -0.01569022 0.011637206 -384.83904 0 1299700 -384.83904 -384.83904 0.11443764 0.023610609 0.04210884 0.27759348 -384.83904 0 1299800 -384.83904 -384.83904 0.063344798 0.03026101 0.013185405 0.14658798 -384.83904 0 1299900 -384.83904 -384.83904 0.029245558 0.065333225 -0.0092963807 0.031699829 -384.83904 0 1300000 -384.83904 -384.83904 0.00018339579 -0.0004393398 4.2020805e-05 0.00094750637 -384.83904 0 1300100 -384.83904 -384.83904 6.6290826e-05 5.4484939e-05 1.6945075e-05 0.00012744246 -384.83904 0 1300200 -384.83904 -384.83904 1.4510238e-07 1.4411815e-07 6.7587672e-08 2.2360133e-07 -384.83904 0 1300229 -384.83904 -384.83904 -3.4450433e-08 -1.3289895e-07 7.6946967e-08 -4.7399312e-08 -384.83904 0 Loop time of 0.998574 on 1 procs for 991 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 = -384.838971109 -384.839039989 -384.839039989 Force two-norm initial, final = 0.0598643 1.39123e-10 Force max component initial, final = 0.0439528 1.02573e-10 Final line search alpha, max atom move = 1 1.02573e-10 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87368 | 0.87368 | 0.87368 | 0.0 | 87.49 Neigh | 0.0070493 | 0.0070493 | 0.0070493 | 0.0 | 0.71 Comm | 0.028608 | 0.028608 | 0.028608 | 0.0 | 2.86 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.09 Other | | 0.08811 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 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 : 1300229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300229 -384.85273 -384.85273 -83.982569 -16.968147 -57.834012 -177.14555 -384.85273 0 1300300 -384.853 -384.853 -8.3724473 -9.9348795 -11.555257 -3.6272053 -384.853 0 1300400 -384.853 -384.853 -0.66628709 -1.1784535 -0.67091449 -0.14949326 -384.853 0 1300500 -384.853 -384.853 -0.48072176 -1.2173984 -0.5634419 0.33867505 -384.853 0 1300600 -384.853 -384.853 -0.13873654 0.034414442 -0.31201309 -0.13861097 -384.853 0 1300700 -384.853 -384.853 -0.17546988 -0.18471981 0.051077894 -0.39276772 -384.853 0 1300800 -384.853 -384.853 -0.023081686 -0.013302708 -0.042949348 -0.012993001 -384.853 0 1300900 -384.853 -384.853 -0.046607914 -0.063771562 -0.096920376 0.020868195 -384.853 0 1301000 -384.853 -384.853 -0.00051720523 0.001112229 -0.00061628509 -0.0020475596 -384.853 0 1301100 -384.853 -384.853 -2.1380465e-05 -3.6104692e-05 -9.9263758e-06 -1.8110328e-05 -384.853 0 1301200 -384.853 -384.853 -6.0918138e-07 -1.7558869e-06 -5.5498165e-07 4.8332443e-07 -384.853 0 1301300 -384.853 -384.853 -1.6043758e-09 -7.3240064e-08 3.9584603e-08 2.8842333e-08 -384.853 0 1301400 -384.853 -384.853 -9.6083653e-10 -4.301507e-09 -1.0822654e-09 2.5012629e-09 -384.853 0 1301409 -384.853 -384.853 -1.0965796e-08 -1.9370925e-08 -4.2655927e-09 -9.2608698e-09 -384.853 0 Loop time of 1.21795 on 1 procs for 1180 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 = -384.852728328 -384.85300479 -384.85300479 Force two-norm initial, final = 0.156474 1.71626e-11 Force max component initial, final = 0.136723 1.49494e-11 Final line search alpha, max atom move = 1 1.49494e-11 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0599 | 1.0599 | 1.0599 | 0.0 | 87.02 Neigh | 0.01406 | 0.01406 | 0.01406 | 0.0 | 1.15 Comm | 0.034647 | 0.034647 | 0.034647 | 0.0 | 2.84 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.02 Modify | 0.0011404 | 0.0011404 | 0.0011404 | 0.0 | 0.09 Other | | 0.108 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301409 -384.87314 -384.87314 -115.68054 7.4210202 -79.33574 -275.12689 -384.87314 0 1301500 -384.87372 -384.87372 -0.86868452 -4.2618053 -3.1760767 4.8318284 -384.87372 0 1301600 -384.87372 -384.87372 2.7488224 0.63777311 4.1497537 3.4589403 -384.87372 0 1301700 -384.87372 -384.87372 0.09386914 0.014876055 -0.06746501 0.33419638 -384.87372 0 1301800 -384.87372 -384.87372 0.049583411 0.077036364 0.097931768 -0.026217899 -384.87372 0 1301886 -384.87372 -384.87372 0.0001978053 0.00015201727 0.00022311806 0.00021828057 -384.87372 0 Loop time of 0.528607 on 1 procs for 477 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 = -384.87314306 -384.873723165 -384.873723165 Force two-norm initial, final = 0.235646 3.38574e-07 Force max component initial, final = 0.212326 1.72167e-07 Final line search alpha, max atom move = 1 1.72167e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43996 | 0.43996 | 0.43996 | 0.0 | 83.23 Neigh | 0.026107 | 0.026107 | 0.026107 | 0.0 | 4.94 Comm | 0.015927 | 0.015927 | 0.015927 | 0.0 | 3.01 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.09 Other | | 0.04604 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 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 : 1301886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301886 -384.89912 -384.89912 -132.89625 59.209074 -99.351268 -358.54654 -384.89912 0 1301900 -384.89989 -384.89989 1.4712782 20.110503 2.8179158 -18.514584 -384.89989 0 1302000 -384.90002 -384.90002 4.0559681 -2.5993864 0.0087955974 14.758495 -384.90002 0 1302100 -384.90002 -384.90002 -0.23843161 -0.78347516 0.66916464 -0.60098432 -384.90002 0 1302200 -384.90002 -384.90002 -0.076171934 -0.0078300655 -0.10302866 -0.11765708 -384.90002 0 1302300 -384.90002 -384.90002 0.0080936721 0.011958037 0.021514647 -0.009191667 -384.90002 0 1302400 -384.90002 -384.90002 0.0065592606 0.0062222971 0.011835613 0.0016198719 -384.90002 0 1302453 -384.90002 -384.90002 -0.012120409 -0.0012621275 -0.012034311 -0.02306479 -384.90002 0 Loop time of 0.622618 on 1 procs for 567 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 = -384.899123946 -384.900018528 -384.900018528 Force two-norm initial, final = 0.307221 2.05869e-05 Force max component initial, final = 0.276667 1.77988e-05 Final line search alpha, max atom move = 1 1.77988e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52095 | 0.52095 | 0.52095 | 0.0 | 83.67 Neigh | 0.027714 | 0.027714 | 0.027714 | 0.0 | 4.45 Comm | 0.018815 | 0.018815 | 0.018815 | 0.0 | 3.02 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.09 Other | | 0.05443 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 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 : 1302453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302453 -384.92917 -384.92917 -134.89834 117.27577 -116.93184 -405.03894 -384.92917 0 1302500 -384.93022 -384.93022 -27.385099 12.440923 -42.28192 -52.314301 -384.93022 0 1302600 -384.93028 -384.93028 -0.39463596 0.12253843 0.95174611 -2.2581924 -384.93028 0 1302700 -384.93028 -384.93028 -0.04443641 -0.18639111 -0.012941724 0.066023603 -384.93028 0 1302800 -384.93028 -384.93028 -0.010292146 -0.35717667 -0.25038573 0.57668597 -384.93028 0 1302854 -384.93028 -384.93028 -0.033594854 -0.020098306 -0.011819189 -0.068867067 -384.93028 0 Loop time of 0.44712 on 1 procs for 401 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 = -384.929172869 -384.930275958 -384.930275958 Force two-norm initial, final = 0.354387 5.8943e-05 Force max component initial, final = 0.312492 5.3138e-05 Final line search alpha, max atom move = 1 5.3138e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36232 | 0.36232 | 0.36232 | 0.0 | 81.03 Neigh | 0.03284 | 0.03284 | 0.03284 | 0.0 | 7.34 Comm | 0.013925 | 0.013925 | 0.013925 | 0.0 | 3.11 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.08 Other | | 0.03758 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 64 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 : 1302854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302854 -384.96101 -384.96101 -129.93309 165.99507 -131.9673 -423.82706 -384.96101 0 1302900 -384.96217 -384.96217 16.595848 21.738975 15.831253 12.217315 -384.96217 0 1303000 -384.96222 -384.96222 -0.39714336 -0.60769564 0.48222507 -1.0659595 -384.96222 0 1303100 -384.96222 -384.96222 -0.1447798 -0.15761209 0.039023697 -0.315751 -384.96222 0 1303200 -384.96222 -384.96222 -0.092496131 -0.04474938 0.021055561 -0.25379457 -384.96222 0 1303300 -384.96222 -384.96222 -0.04700552 -0.049070687 -0.05229506 -0.039650813 -384.96222 0 1303400 -384.96222 -384.96222 0.0066538389 0.026490287 0.0028393215 -0.0093680917 -384.96222 0 1303500 -384.96222 -384.96222 -0.0033284457 -0.0076552273 -0.0061693812 0.0038392713 -384.96222 0 1303600 -384.96222 -384.96222 3.2752566e-06 2.0432749e-05 -1.9022966e-05 8.4159864e-06 -384.96222 0 1303700 -384.96222 -384.96222 1.3336133e-08 -1.9364585e-07 -6.4403682e-08 2.9805793e-07 -384.96222 0 1303747 -384.96222 -384.96222 1.0049894e-09 8.260791e-09 8.5000063e-10 -6.0958235e-09 -384.96222 0 Loop time of 0.973307 on 1 procs for 893 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 = -384.961013292 -384.962219088 -384.962219088 Force two-norm initial, final = 0.381824 1.65911e-11 Force max component initial, final = 0.326934 6.36962e-12 Final line search alpha, max atom move = 1 6.36962e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81584 | 0.81584 | 0.81584 | 0.0 | 83.82 Neigh | 0.042878 | 0.042878 | 0.042878 | 0.0 | 4.41 Comm | 0.029207 | 0.029207 | 0.029207 | 0.0 | 3.00 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.09 Other | | 0.08432 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303747 -384.99147 -384.99147 -112.7056 194.85261 -140.77205 -392.19736 -384.99147 0 1303800 -384.99247 -384.99247 -14.959376 -9.0673311 -17.786196 -18.024599 -384.99247 0 1303900 -384.9925 -384.9925 10.899136 7.6209963 7.9123303 17.164083 -384.9925 0 1304000 -384.9925 -384.9925 3.7663069 1.1226876 1.9709983 8.2052347 -384.9925 0 1304100 -384.9925 -384.9925 -0.62787199 0.0048752487 -0.5870622 -1.301429 -384.9925 0 1304200 -384.9925 -384.9925 0.18219792 -0.15879444 0.24830998 0.45707824 -384.9925 0 1304300 -384.9925 -384.9925 -0.024553991 -0.036003675 -0.019092668 -0.018565629 -384.9925 0 1304400 -384.9925 -384.9925 -0.01130454 -0.01153996 -0.007916897 -0.014456764 -384.9925 0 1304441 -384.9925 -384.9925 0.0045672152 0.0050161176 0.0034484647 0.0052370632 -384.9925 0 Loop time of 0.814253 on 1 procs for 694 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 = -384.991465185 -384.992502521 -384.992502521 Force two-norm initial, final = 0.369028 6.20558e-06 Force max component initial, final = 0.302484 4.03974e-06 Final line search alpha, max atom move = 1 4.03974e-06 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64446 | 0.64446 | 0.64446 | 0.0 | 79.15 Neigh | 0.074599 | 0.074599 | 0.074599 | 0.0 | 9.16 Comm | 0.026428 | 0.026428 | 0.026428 | 0.0 | 3.25 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.09 Other | | 0.06793 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 142 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304441 -385.01612 -385.01612 -76.293205 208.15784 -137.76635 -299.27111 -385.01612 0 1304500 -385.01675 -385.01675 -2.7082878 -7.9095259 -0.70903968 0.49370228 -385.01675 0 1304600 -385.01676 -385.01676 -0.60069335 -0.46691871 -0.81820617 -0.51695518 -385.01676 0 1304700 -385.01676 -385.01676 -0.79381189 -1.1371164 -0.23798175 -1.0063375 -385.01676 0 1304800 -385.01676 -385.01676 -0.035052954 0.39951452 -2.510012 2.0053386 -385.01676 0 1304900 -385.01676 -385.01676 0.072312652 -0.30323135 0.18708912 0.33308018 -385.01676 0 1305000 -385.01676 -385.01676 0.0066861223 -0.015232054 -0.066055177 0.1013456 -385.01676 0 1305100 -385.01676 -385.01676 0.027160213 0.087412251 0.021355362 -0.027286974 -385.01676 0 1305118 -385.01676 -385.01676 0.0035253163 0.027405836 -0.073542031 0.056712144 -385.01676 0 Loop time of 0.697914 on 1 procs for 677 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 = -385.016123463 -385.016761036 -385.016761036 Force two-norm initial, final = 0.310705 7.95528e-05 Force max component initial, final = 0.230782 5.67145e-05 Final line search alpha, max atom move = 1 5.67145e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59288 | 0.59288 | 0.59288 | 0.0 | 84.95 Neigh | 0.022068 | 0.022068 | 0.022068 | 0.0 | 3.16 Comm | 0.020677 | 0.020677 | 0.020677 | 0.0 | 2.96 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.09 Other | | 0.06154 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 1305118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305118 -385.03015 -385.03015 -17.767879 208.94428 -121.42758 -140.82034 -385.03015 0 1305200 -385.03033 -385.03033 -1.0988948 -1.0298845 -4.0968544 1.8300545 -385.03033 0 1305300 -385.03034 -385.03034 1.0269993 1.4247373 1.2721523 0.38410838 -385.03034 0 1305400 -385.03034 -385.03034 0.27929654 0.45739166 0.33299826 0.04749971 -385.03034 0 1305500 -385.03034 -385.03034 0.017314795 0.064232656 0.023457314 -0.035745587 -385.03034 0 1305600 -385.03034 -385.03034 -0.0085060014 -0.003611463 -0.0084858558 -0.013420685 -385.03034 0 1305700 -385.03034 -385.03034 0.0012000135 0.0017375867 -0.0022811723 0.0041436262 -385.03034 0 1305800 -385.03034 -385.03034 3.5518399e-05 0.00046789596 0.00040751609 -0.00076885685 -385.03034 0 1305900 -385.03034 -385.03034 7.9529409e-07 7.1653056e-07 8.1159443e-07 8.5775728e-07 -385.03034 0 1305977 -385.03034 -385.03034 -9.7208074e-09 -1.0554227e-08 -1.6931517e-08 -1.6766778e-09 -385.03034 0 Loop time of 0.878129 on 1 procs for 859 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 = -385.030145591 -385.030337108 -385.030337108 Force two-norm initial, final = 0.219541 1.74782e-11 Force max component initial, final = 0.16111 1.30571e-11 Final line search alpha, max atom move = 1 1.30571e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76415 | 0.76415 | 0.76415 | 0.0 | 87.02 Neigh | 0.0091803 | 0.0091803 | 0.0091803 | 0.0 | 1.05 Comm | 0.025009 | 0.025009 | 0.025009 | 0.0 | 2.85 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.09 Other | | 0.07878 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1305977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305977 -385.02941 -385.02941 49.663452 187.09724 -96.526302 58.419415 -385.02941 0 1306000 -385.02946 -385.02946 -1.619857 0.054992692 -2.1459185 -2.7686452 -385.02946 0 1306100 -385.02947 -385.02947 0.20626102 0.63541195 0.29538749 -0.31201639 -385.02947 0 1306200 -385.02947 -385.02947 0.077797405 0.29038867 -0.050350554 -0.0066459005 -385.02947 0 1306300 -385.02947 -385.02947 -0.069177796 0.34665612 -0.19275139 -0.36143812 -385.02947 0 1306400 -385.02947 -385.02947 0.0090162815 0.002424036 0.0045626375 0.020062171 -385.02947 0 1306500 -385.02947 -385.02947 9.1196196e-05 -0.0011808619 0.0014357204 1.8730004e-05 -385.02947 0 1306600 -385.02947 -385.02947 -8.5509697e-07 3.2586592e-05 -2.5492314e-05 -9.6595689e-06 -385.02947 0 1306700 -385.02947 -385.02947 -4.371446e-09 5.842965e-08 8.1077055e-08 -1.5262104e-07 -385.02947 0 1306800 -385.02947 -385.02947 1.1584951e-09 -6.5315896e-09 -4.7353154e-09 1.474239e-08 -385.02947 0 1306818 -385.02947 -385.02947 1.7729649e-08 2.3804269e-08 4.9878287e-09 2.439685e-08 -385.02947 0 Loop time of 0.854476 on 1 procs for 841 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.029412039 -385.029470529 -385.029470529 Force two-norm initial, final = 0.169616 2.67889e-11 Force max component initial, final = 0.14426 1.88116e-11 Final line search alpha, max atom move = 1 1.88116e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74626 | 0.74626 | 0.74626 | 0.0 | 87.34 Neigh | 0.0058768 | 0.0058768 | 0.0058768 | 0.0 | 0.69 Comm | 0.024242 | 0.024242 | 0.024242 | 0.0 | 2.84 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.10 Other | | 0.07712 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306818 -385.01211 -385.01211 112.90182 141.48184 -70.249965 267.47358 -385.01211 0 1306900 -385.01257 -385.01257 -3.4636935 -4.5419609 -5.4964343 -0.35268529 -385.01257 0 1307000 -385.01258 -385.01258 3.5367667 4.0527298 2.4179449 4.1396254 -385.01258 0 1307100 -385.01258 -385.01258 -1.0112834 -1.2071196 -0.013293839 -1.8134368 -385.01258 0 1307200 -385.01258 -385.01258 -0.082667997 0.082363711 -0.094709627 -0.23565807 -385.01258 0 1307300 -385.01258 -385.01258 -0.00035604113 0.0048396333 0.0084631451 -0.014370902 -385.01258 0 1307400 -385.01258 -385.01258 -0.00012305495 -0.0012715028 -0.00097894461 0.0018812826 -385.01258 0 1307500 -385.01258 -385.01258 0.00012103121 2.5036694e-05 0.00026925069 6.880625e-05 -385.01258 0 1307600 -385.01258 -385.01258 -2.2894475e-08 -2.4473047e-08 -2.8033756e-08 -1.6176622e-08 -385.01258 0 1307621 -385.01258 -385.01258 -1.5651996e-08 -1.1081327e-08 -1.4946667e-08 -2.0927994e-08 -385.01258 0 Loop time of 0.847016 on 1 procs for 803 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 = -385.012107192 -385.012577985 -385.012577985 Force two-norm initial, final = 0.249514 3.08241e-11 Force max component initial, final = 0.206244 1.61364e-11 Final line search alpha, max atom move = 1 1.61364e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73304 | 0.73304 | 0.73304 | 0.0 | 86.54 Neigh | 0.011253 | 0.011253 | 0.011253 | 0.0 | 1.33 Comm | 0.024416 | 0.024416 | 0.024416 | 0.0 | 2.88 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.09 Other | | 0.07736 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 1307621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307621 -384.97937 -384.97937 168.07138 81.364441 -44.788409 467.63812 -384.97937 0 1307700 -384.9807 -384.9807 -8.6263718 -23.454564 -5.9120085 3.4874574 -384.9807 0 1307800 -384.98071 -384.98071 -3.8208013 -3.5664945 -3.2964551 -4.5994542 -384.98071 0 1307900 -384.98071 -384.98071 -0.31662588 -0.35163539 -0.79012635 0.19188409 -384.98071 0 1308000 -384.98071 -384.98071 -0.018405104 -0.011743499 0.038153215 -0.081625027 -384.98071 0 1308100 -384.98071 -384.98071 -8.8890693e-05 -0.00016195684 -3.0267619e-05 -7.4447626e-05 -384.98071 0 1308200 -384.98071 -384.98071 -1.7281284e-06 -2.9712278e-06 2.2313661e-06 -4.4445236e-06 -384.98071 0 1308300 -384.98071 -384.98071 4.9547142e-08 1.7022745e-07 1.4740322e-08 -3.6326345e-08 -384.98071 0 Loop time of 0.682622 on 1 procs for 679 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 = -384.979369735 -384.980710957 -384.980710957 Force two-norm initial, final = 0.388034 1.35941e-10 Force max component initial, final = 0.360634 1.31305e-10 Final line search alpha, max atom move = 1 1.31305e-10 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58054 | 0.58054 | 0.58054 | 0.0 | 85.04 Neigh | 0.02104 | 0.02104 | 0.02104 | 0.0 | 3.08 Comm | 0.020218 | 0.020218 | 0.020218 | 0.0 | 2.96 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.09 Other | | 0.06009 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 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 : 1308300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308300 -384.93467 -384.93467 203.09339 13.839792 -24.172556 619.61293 -384.93467 0 1308400 -384.93702 -384.93702 -2.6980256 -12.059125 -2.8400177 6.8050654 -384.93702 0 1308500 -384.93703 -384.93703 0.97426586 0.28480067 1.0104058 1.6275911 -384.93703 0 1308600 -384.93703 -384.93703 0.084628064 -0.29325174 0.039236947 0.50789898 -384.93703 0 1308700 -384.93703 -384.93703 -0.13922369 -0.18340614 -0.10230558 -0.13195933 -384.93703 0 1308800 -384.93703 -384.93703 -4.5620572e-05 -0.00036922545 0.00075141987 -0.00051905614 -384.93703 0 1308862 -384.93703 -384.93703 -8.5163573e-05 -0.00010685307 -3.2898205e-05 -0.00011573944 -384.93703 0 Loop time of 0.583151 on 1 procs for 562 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 = -384.934673399 -384.937030854 -384.937030854 Force two-norm initial, final = 0.506591 1.39894e-07 Force max component initial, final = 0.477913 8.92547e-08 Final line search alpha, max atom move = 1 8.92547e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49112 | 0.49112 | 0.49112 | 0.0 | 84.22 Neigh | 0.022435 | 0.022435 | 0.022435 | 0.0 | 3.85 Comm | 0.017601 | 0.017601 | 0.017601 | 0.0 | 3.02 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.09 Other | | 0.05138 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 1308862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308862 -384.8825 -384.8825 221.26726 -50.41903 -9.3167463 723.53754 -384.8825 0 1308900 -384.88547 -384.88547 2.0389505 14.420199 -20.361314 12.057967 -384.88547 0 1309000 -384.88562 -384.88562 -9.5724294 -20.864 -6.8328202 -1.0204683 -384.88562 0 1309100 -384.88562 -384.88562 -0.88391653 1.500183 -1.0876953 -3.0642373 -384.88562 0 1309200 -384.88562 -384.88562 0.039118317 -0.36574227 -0.065427104 0.54852433 -384.88562 0 1309298 -384.88562 -384.88562 0.035421865 0.035364112 0.069398973 0.0015025111 -384.88562 0 Loop time of 0.491147 on 1 procs for 436 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 = -384.88250407 -384.885619801 -384.885619801 Force two-norm initial, final = 0.593347 6.05441e-05 Force max component initial, final = 0.558191 5.3552e-05 Final line search alpha, max atom move = 1 5.3552e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40345 | 0.40345 | 0.40345 | 0.0 | 82.15 Neigh | 0.029147 | 0.029147 | 0.029147 | 0.0 | 5.93 Comm | 0.015333 | 0.015333 | 0.015333 | 0.0 | 3.12 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.10 Other | | 0.04267 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309298 -384.82696 -384.82696 214.90066 -110.64781 -2.3774938 757.72728 -384.82696 0 1309300 -384.82721 -384.82721 31.682184 108.05934 107.86601 -120.8788 -384.82721 0 1309400 -384.83036 -384.83036 -1.9324765 -4.6478113 -14.598578 13.44896 -384.83036 0 1309500 -384.83037 -384.83037 0.37350096 0.16542624 0.61930622 0.33577043 -384.83037 0 1309600 -384.83037 -384.83037 0.31592846 0.46774704 0.58407819 -0.10403986 -384.83037 0 1309700 -384.83037 -384.83037 0.004035601 0.0030608702 0.0071703493 0.0018755835 -384.83037 0 1309743 -384.83037 -384.83037 -0.0070529062 -0.0047754212 -0.0069811276 -0.00940217 -384.83037 0 Loop time of 0.512998 on 1 procs for 445 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 = -384.826955486 -384.830374951 -384.830374951 Force two-norm initial, final = 0.626578 1.16134e-05 Force max component initial, final = 0.5847 7.25364e-06 Final line search alpha, max atom move = 1 7.25364e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41389 | 0.41389 | 0.41389 | 0.0 | 80.68 Neigh | 0.038619 | 0.038619 | 0.038619 | 0.0 | 7.53 Comm | 0.016259 | 0.016259 | 0.016259 | 0.0 | 3.17 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.03 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.08 Other | | 0.04365 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309743 -384.77118 -384.77118 205.91442 -150.66831 0.63223033 767.77933 -384.77118 0 1309800 -384.77448 -384.77448 16.33127 60.855927 -76.844021 64.981904 -384.77448 0 1309900 -384.77455 -384.77455 -0.84220059 -0.56875454 -2.2130945 0.25524724 -384.77455 0 1310000 -384.77455 -384.77455 0.81374088 1.4516936 0.84613951 0.14338957 -384.77455 0 1310100 -384.77455 -384.77455 0.01636636 0.11823707 -0.10576976 0.036631768 -384.77455 0 1310200 -384.77456 -384.77456 -0.10205596 -0.097590674 -0.13227361 -0.076303586 -384.77456 0 1310300 -384.77456 -384.77456 -0.012501609 -0.025957567 -0.014305249 0.0027579878 -384.77456 0 1310329 -384.77456 -384.77456 0.0035947641 0.002956237 0.00072064344 0.0071074118 -384.77456 0 Loop time of 0.656207 on 1 procs for 586 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 = -384.771176183 -384.774555067 -384.774555067 Force two-norm initial, final = 0.639261 8.89215e-06 Force max component initial, final = 0.592594 5.48454e-06 Final line search alpha, max atom move = 1 5.48454e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52657 | 0.52657 | 0.52657 | 0.0 | 80.24 Neigh | 0.052518 | 0.052518 | 0.052518 | 0.0 | 8.00 Comm | 0.020971 | 0.020971 | 0.020971 | 0.0 | 3.20 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.09 Other | | 0.05545 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310329 -384.71789 -384.71789 196.38184 -162.00007 3.0967504 748.04883 -384.71789 0 1310400 -384.72097 -384.72097 -9.098912 -7.4042882 -14.70612 -5.1863281 -384.72097 0 1310500 -384.72101 -384.72101 -2.1677935 2.4895809 -8.2866613 -0.70630001 -384.72101 0 1310600 -384.72101 -384.72101 -0.54907023 -0.047780492 -0.47318729 -1.1262429 -384.72101 0 1310700 -384.72101 -384.72101 -0.46781499 0.066535859 -1.6525256 0.18254474 -384.72101 0 1310800 -384.72101 -384.72101 -0.12073827 -0.19186082 0.015492923 -0.1858469 -384.72101 0 1310900 -384.72101 -384.72101 -0.088811556 -0.14902434 -0.10786341 -0.0095469254 -384.72101 0 1311000 -384.72101 -384.72101 -0.13155203 -0.035981265 -0.14156059 -0.21711422 -384.72101 0 1311013 -384.72101 -384.72101 0.036461097 0.015312711 0.05800713 0.036063449 -384.72101 0 Loop time of 0.708516 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.717891503 -384.72100818 -384.72100818 Force two-norm initial, final = 0.623888 0.000102238 Force max component initial, final = 0.577496 4.47903e-05 Final line search alpha, max atom move = 1 4.47903e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59552 | 0.59552 | 0.59552 | 0.0 | 84.05 Neigh | 0.028934 | 0.028934 | 0.028934 | 0.0 | 4.08 Comm | 0.021598 | 0.021598 | 0.021598 | 0.0 | 3.05 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.09 Other | | 0.0617 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311013 -384.74235 -384.74235 -103.59013 -37.284723 57.412344 -330.89802 -384.74235 0 1311100 -384.74288 -384.74288 -14.790806 -15.203883 -14.165229 -15.003306 -384.74288 0 1311200 -384.74289 -384.74289 0.40012951 0.016267257 -0.52769937 1.7118206 -384.74289 0 1311300 -384.74289 -384.74289 0.41487867 0.56116143 0.2814994 0.40197518 -384.74289 0 1311400 -384.74289 -384.74289 0.0077232655 0.011272253 0.0096888246 0.002208719 -384.74289 0 1311500 -384.74289 -384.74289 -1.3713387e-05 4.762762e-05 -0.00030918089 0.00022041311 -384.74289 0 1311600 -384.74289 -384.74289 -3.0494887e-07 -2.753811e-06 3.6369995e-06 -1.7980352e-06 -384.74289 0 1311694 -384.74289 -384.74289 1.2680875e-07 1.2058759e-07 1.1538868e-07 1.4444997e-07 -384.74289 0 Loop time of 0.686992 on 1 procs for 681 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 = -384.742346509 -384.74288742 -384.74288742 Force two-norm initial, final = 0.271559 1.83433e-10 Force max component initial, final = 0.255512 1.11549e-10 Final line search alpha, max atom move = 1 1.11549e-10 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57694 | 0.57694 | 0.57694 | 0.0 | 83.98 Neigh | 0.028774 | 0.028774 | 0.028774 | 0.0 | 4.19 Comm | 0.021583 | 0.021583 | 0.021583 | 0.0 | 3.14 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.09 Other | | 0.05897 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311694 -384.69208 -384.69208 191.37052 -135.39367 19.097446 690.40778 -384.69208 0 1311700 -384.69398 -384.69398 36.916854 120.42867 12.142243 -21.820351 -384.69398 0 1311800 -384.69463 -384.69463 -4.5518475 -2.8964767 -7.3079562 -3.4511095 -384.69463 0 1311900 -384.69463 -384.69463 -1.602677 -2.2398442 -0.92087944 -1.6473073 -384.69463 0 1312000 -384.69463 -384.69463 -0.082876793 0.30754987 -0.6021985 0.046018249 -384.69463 0 1312100 -384.69463 -384.69463 -0.22444617 -0.37855178 -0.26684221 -0.027944511 -384.69463 0 1312200 -384.69463 -384.69463 -0.024690694 0.028774852 -0.056316067 -0.046530866 -384.69463 0 1312300 -384.69463 -384.69463 -0.0097030056 -0.024490072 -0.0084639363 0.0038449915 -384.69463 0 1312400 -384.69463 -384.69463 0.00061970218 0.00056831942 0.00064338753 0.00064739957 -384.69463 0 1312500 -384.69463 -384.69463 3.5720811e-07 -1.4452126e-05 1.3274213e-05 2.2495375e-06 -384.69463 0 1312600 -384.69463 -384.69463 -1.3676934e-07 -1.6352865e-07 -1.0865368e-07 -1.3812571e-07 -384.69463 0 1312700 -384.69463 -384.69463 -3.33104e-10 -6.4233657e-09 -1.322552e-08 1.8649574e-08 -384.69463 0 1312726 -384.69463 -384.69463 9.3795861e-09 8.9930969e-09 9.9347148e-09 9.2109464e-09 -384.69463 0 Loop time of 1.06698 on 1 procs for 1032 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 = -384.692083857 -384.694634936 -384.694634936 Force two-norm initial, final = 0.572652 1.29451e-11 Force max component initial, final = 0.533055 7.67195e-12 Final line search alpha, max atom move = 1 7.67195e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9146 | 0.9146 | 0.9146 | 0.0 | 85.72 Neigh | 0.02511 | 0.02511 | 0.02511 | 0.0 | 2.35 Comm | 0.031152 | 0.031152 | 0.031152 | 0.0 | 2.92 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.09 Other | | 0.09494 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312726 -384.6505 -384.6505 196.17911 -77.504058 24.047036 641.99434 -384.6505 0 1312800 -384.6526 -384.6526 13.058932 15.606735 15.376222 8.1938396 -384.6526 0 1312900 -384.65263 -384.65263 8.6715469 14.613952 13.750656 -2.3499673 -384.65263 0 1313000 -384.65263 -384.65263 3.3501953 4.7768473 4.5947109 0.67902756 -384.65263 0 1313100 -384.65263 -384.65263 2.1956068 3.9209668 2.3370527 0.32880085 -384.65263 0 1313200 -384.65263 -384.65263 0.27599441 0.56032791 0.16488208 0.10277323 -384.65263 0 1313300 -384.65263 -384.65263 0.17704433 0.029964672 0.19730474 0.30386358 -384.65263 0 1313400 -384.65263 -384.65263 0.099192508 0.18821684 -0.030814009 0.14017469 -384.65263 0 1313500 -384.65263 -384.65263 0.077977649 -0.061771625 0.21895413 0.07675044 -384.65263 0 1313600 -384.65263 -384.65263 0.0096728898 0.0056933309 0.0082682724 0.015057066 -384.65263 0 1313601 -384.65263 -384.65263 -0.010859538 -0.021343561 -0.0027403148 -0.0084947384 -384.65263 0 Loop time of 0.974107 on 1 procs for 875 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 = -384.650498149 -384.652634689 -384.652634689 Force two-norm initial, final = 0.525479 2.19104e-05 Force max component initial, final = 0.495784 1.64886e-05 Final line search alpha, max atom move = 1 1.64886e-05 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77862 | 0.77862 | 0.77862 | 0.0 | 79.93 Neigh | 0.081814 | 0.081814 | 0.081814 | 0.0 | 8.40 Comm | 0.03143 | 0.03143 | 0.03143 | 0.0 | 3.23 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.09 Other | | 0.08118 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 164 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313601 -384.61652 -384.61652 185.24624 -27.505628 24.996274 558.24807 -384.61652 0 1313700 -384.61804 -384.61804 -16.663475 -25.050378 -25.650472 0.71042444 -384.61804 0 1313800 -384.61806 -384.61806 -5.3313492 -8.3660055 -8.4259641 0.79792214 -384.61806 0 1313900 -384.61807 -384.61807 -3.2772464 -4.2582581 -4.2622354 -1.3112458 -384.61807 0 1314000 -384.61807 -384.61807 0.17386557 0.30799897 0.11463775 0.09895999 -384.61807 0 1314100 -384.61807 -384.61807 0.018602746 0.067130606 -0.087593907 0.07627154 -384.61807 0 1314162 -384.61807 -384.61807 0.0012785527 0.0033781888 -0.0053807294 0.0058381989 -384.61807 0 Loop time of 0.656803 on 1 procs for 561 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 = -384.616518943 -384.618067204 -384.618067204 Force two-norm initial, final = 0.453019 7.64974e-06 Force max component initial, final = 0.431214 4.5093e-06 Final line search alpha, max atom move = 1 4.5093e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49682 | 0.49682 | 0.49682 | 0.0 | 75.64 Neigh | 0.084987 | 0.084987 | 0.084987 | 0.0 | 12.94 Comm | 0.022378 | 0.022378 | 0.022378 | 0.0 | 3.41 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.01 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.09 Other | | 0.05197 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 182 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314162 -384.59022 -384.59022 147.69016 -21.739014 12.594629 452.21485 -384.59022 0 1314200 -384.59115 -384.59115 42.042506 71.598642 53.684652 0.8442243 -384.59115 0 1314300 -384.5912 -384.5912 -2.420793 -2.6056061 -6.0447545 1.3879815 -384.5912 0 1314400 -384.5912 -384.5912 0.053822366 -0.2233829 0.23667985 0.14817014 -384.5912 0 1314500 -384.5912 -384.5912 0.017876443 0.12349681 -0.19914081 0.12927333 -384.5912 0 1314600 -384.5912 -384.5912 0.0083822151 0.0097903726 0.0076527963 0.0077034762 -384.5912 0 1314700 -384.5912 -384.5912 0.0012922861 0.006862226 0.0059059538 -0.0088913215 -384.5912 0 1314800 -384.5912 -384.5912 0.0030897836 0.0074645784 0.0029685551 -0.0011637826 -384.5912 0 1314900 -384.5912 -384.5912 -8.9434972e-06 4.2262806e-05 -6.6222067e-05 -2.8712305e-06 -384.5912 0 1315000 -384.5912 -384.5912 -2.0911291e-07 3.2980437e-09 -5.0262748e-07 -1.2800928e-07 -384.5912 0 1315039 -384.5912 -384.5912 8.5293755e-08 7.4915885e-08 6.5123891e-08 1.1584149e-07 -384.5912 0 Loop time of 0.931901 on 1 procs for 877 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.590217524 -384.591200477 -384.591200477 Force two-norm initial, final = 0.365674 1.18302e-10 Force max component initial, final = 0.349384 8.94949e-11 Final line search alpha, max atom move = 1 8.94949e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7937 | 0.7937 | 0.7937 | 0.0 | 85.17 Neigh | 0.026471 | 0.026471 | 0.026471 | 0.0 | 2.84 Comm | 0.027627 | 0.027627 | 0.027627 | 0.0 | 2.96 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.09 Other | | 0.08304 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 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 : 1315039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315039 -384.57151 -384.57151 97.554372 -38.465493 1.4544191 329.67419 -384.57151 0 1315100 -384.57199 -384.57199 8.8603384 5.3630289 5.8190739 15.398913 -384.57199 0 1315200 -384.57201 -384.57201 3.8882156 -0.49351491 -0.077156108 12.235318 -384.57201 0 1315300 -384.57201 -384.57201 0.94303731 -0.21960827 -0.10953751 3.1582577 -384.57201 0 1315400 -384.57202 -384.57202 0.13977002 0.1256738 0.15795531 0.13568096 -384.57202 0 1315500 -384.57202 -384.57202 -0.032361324 0.02260763 -0.035498892 -0.084192711 -384.57202 0 1315600 -384.57202 -384.57202 -0.18109652 -0.1870939 -0.15714083 -0.19905483 -384.57202 0 1315700 -384.57202 -384.57202 0.0052744199 0.006149526 -0.018430214 0.028103948 -384.57202 0 1315800 -384.57202 -384.57202 0.0089518671 0.0089315896 0.0092573131 0.0086666986 -384.57202 0 1315823 -384.57202 -384.57202 -0.00073267812 -0.0054148857 -0.0011175425 0.0043343939 -384.57202 0 Loop time of 0.883944 on 1 procs for 784 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 = -384.571511325 -384.572015237 -384.572015237 Force two-norm initial, final = 0.266625 5.843e-06 Force max component initial, final = 0.254756 4.18508e-06 Final line search alpha, max atom move = 1 4.18508e-06 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71439 | 0.71439 | 0.71439 | 0.0 | 80.82 Neigh | 0.066786 | 0.066786 | 0.066786 | 0.0 | 7.56 Comm | 0.027588 | 0.027588 | 0.027588 | 0.0 | 3.12 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.09 Other | | 0.07422 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 130 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315823 -384.56066 -384.56066 61.586192 -34.940042 -1.1823776 220.881 -384.56066 0 1315900 -384.56084 -384.56084 3.6488694 5.4039378 5.6824943 -0.13982404 -384.56084 0 1316000 -384.56085 -384.56085 1.4502357 2.1171786 2.2310049 0.0025236367 -384.56085 0 1316100 -384.56085 -384.56085 -0.12452853 -0.19798084 -0.08519117 -0.090413593 -384.56085 0 1316200 -384.56085 -384.56085 -0.0046036153 0.017542072 -0.017018157 -0.014334761 -384.56085 0 1316300 -384.56085 -384.56085 -0.0082785419 -0.011406106 -0.0049852706 -0.0084442488 -384.56085 0 1316400 -384.56085 -384.56085 -0.0002436888 -0.00056764463 0.0037197981 -0.0038832199 -384.56085 0 1316500 -384.56085 -384.56085 9.2262583e-05 -1.90665e-05 0.00035783635 -6.1982103e-05 -384.56085 0 1316600 -384.56085 -384.56085 -1.4148308e-07 -1.8755625e-07 1.6020947e-07 -3.9710247e-07 -384.56085 0 1316677 -384.56085 -384.56085 -3.3454957e-09 -1.7680277e-09 -1.3697937e-08 5.4294774e-09 -384.56085 0 Loop time of 0.908426 on 1 procs for 854 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.560661909 -384.560848663 -384.560848663 Force two-norm initial, final = 0.178284 1.86251e-11 Force max component initial, final = 0.170708 1.05873e-11 Final line search alpha, max atom move = 1 1.05873e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76978 | 0.76978 | 0.76978 | 0.0 | 84.74 Neigh | 0.03068 | 0.03068 | 0.03068 | 0.0 | 3.38 Comm | 0.026944 | 0.026944 | 0.026944 | 0.0 | 2.97 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.09 Other | | 0.08003 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316677 -384.55816 -384.55816 37.658744 8.4847322 2.158193 102.33331 -384.55816 0 1316700 -384.55818 -384.55818 -0.24465569 0.068317467 0.85761197 -1.6598965 -384.55818 0 1316800 -384.55819 -384.55819 0.97920079 1.2454083 1.6315418 0.060652256 -384.55819 0 1316900 -384.55819 -384.55819 0.063522396 0.057060361 0.11940102 0.014105812 -384.55819 0 1317000 -384.55819 -384.55819 0.042287038 0.022440427 0.07697998 0.027440709 -384.55819 0 1317082 -384.55819 -384.55819 0.0057884642 -0.026001285 0.025323426 0.018043252 -384.55819 0 Loop time of 0.447397 on 1 procs for 405 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.558157777 -384.558188406 -384.558188406 Force two-norm initial, final = 0.080924 3.22434e-05 Force max component initial, final = 0.0790931 2.00971e-05 Final line search alpha, max atom move = 1 2.00971e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38255 | 0.38255 | 0.38255 | 0.0 | 85.51 Neigh | 0.010621 | 0.010621 | 0.010621 | 0.0 | 2.37 Comm | 0.013177 | 0.013177 | 0.013177 | 0.0 | 2.95 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.09 Other | | 0.04057 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 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 : 1317082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317082 -384.56406 -384.56406 15.918786 58.854383 6.3123499 -17.410376 -384.56406 0 1317100 -384.56408 -384.56408 3.5977474 2.8810426 3.8671471 4.0450524 -384.56408 0 1317200 -384.56408 -384.56408 -1.4096826 -1.2564359 -0.54549606 -2.4271158 -384.56408 0 1317300 -384.56408 -384.56408 -0.14562918 0.087557767 -0.17287893 -0.35156638 -384.56408 0 1317400 -384.56408 -384.56408 0.088128553 0.03859072 0.053443006 0.17235193 -384.56408 0 1317500 -384.56408 -384.56408 -0.00077458221 -0.0091464877 0.0096972242 -0.0028744832 -384.56408 0 1317600 -384.56408 -384.56408 -0.0031751746 -0.0024201968 -0.0048266043 -0.0022787228 -384.56408 0 1317700 -384.56408 -384.56408 -0.00017310831 -0.00027001417 -0.00016546382 -8.3846941e-05 -384.56408 0 1317800 -384.56408 -384.56408 -4.9000864e-05 -7.8701488e-06 -1.2903981e-05 -0.00012622846 -384.56408 0 1317864 -384.56408 -384.56408 -3.0586317e-10 3.2416492e-09 -1.1482058e-09 -3.0110329e-09 -384.56408 0 Loop time of 0.793672 on 1 procs for 782 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 = -384.56405891 -384.564081519 -384.564081519 Force two-norm initial, final = 0.0509515 2.11008e-11 Force max component initial, final = 0.04549 5.07759e-12 Final line search alpha, max atom move = 1 5.07759e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69337 | 0.69337 | 0.69337 | 0.0 | 87.36 Neigh | 0.0055437 | 0.0055437 | 0.0055437 | 0.0 | 0.70 Comm | 0.022429 | 0.022429 | 0.022429 | 0.0 | 2.83 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.09 Other | | 0.07146 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317864 -384.57784 -384.57784 -27.92214 69.603182 5.3691652 -158.73877 -384.57784 0 1317900 -384.57801 -384.57801 -15.346412 -13.522306 -13.977061 -18.53987 -384.57801 0 1318000 -384.57802 -384.57802 -2.6471136 -0.065567767 -0.059117284 -7.8166556 -384.57802 0 1318100 -384.57802 -384.57802 1.7072622 2.0160394 2.055696 1.0500513 -384.57802 0 1318200 -384.57802 -384.57802 0.00097987189 -0.026514156 0.0026882368 0.026765535 -384.57802 0 1318300 -384.57802 -384.57802 -0.00096804627 0.0007999746 -0.0068890454 0.003184932 -384.57802 0 1318304 -384.57802 -384.57802 -0.00099174965 -0.00017620146 -0.00069833629 -0.0021007112 -384.57802 0 Loop time of 0.463853 on 1 procs for 440 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 = -384.577839562 -384.578017289 -384.578017289 Force two-norm initial, final = 0.142207 2.42757e-06 Force max component initial, final = 0.122694 1.6238e-06 Final line search alpha, max atom move = 1 1.6238e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38471 | 0.38471 | 0.38471 | 0.0 | 82.94 Neigh | 0.025409 | 0.025409 | 0.025409 | 0.0 | 5.48 Comm | 0.014175 | 0.014175 | 0.014175 | 0.0 | 3.06 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.09 Other | | 0.03905 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318304 -384.5989 -384.5989 -94.869426 37.726101 -4.9547669 -317.37961 -384.5989 0 1318400 -384.59945 -384.59945 7.4033168 6.9482479 1.7235536 13.538149 -384.59945 0 1318500 -384.59946 -384.59946 2.2033903 0.0048222268 -0.056142385 6.6614912 -384.59946 0 1318600 -384.59946 -384.59946 0.58548918 -0.31307583 -0.18444102 2.2539844 -384.59946 0 1318700 -384.59946 -384.59946 0.54894527 0.54897413 1.2501661 -0.1523044 -384.59946 0 1318800 -384.59946 -384.59946 0.19488173 0.22025284 0.30093065 0.063461695 -384.59946 0 1318900 -384.59946 -384.59946 0.19946668 0.14969043 0.34662062 0.102089 -384.59946 0 1319000 -384.59946 -384.59946 0.056377909 0.024601307 -0.0091833142 0.15371574 -384.59946 0 1319085 -384.59946 -384.59946 -0.0095194354 -0.0071180669 -0.0067608868 -0.014679353 -384.59946 0 Loop time of 0.830729 on 1 procs for 781 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 = -384.598897903 -384.599460136 -384.599460136 Force two-norm initial, final = 0.259469 1.91613e-05 Force max component initial, final = 0.245304 1.13464e-05 Final line search alpha, max atom move = 1 1.13464e-05 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69229 | 0.69229 | 0.69229 | 0.0 | 83.34 Neigh | 0.040648 | 0.040648 | 0.040648 | 0.0 | 4.89 Comm | 0.025631 | 0.025631 | 0.025631 | 0.0 | 3.09 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.10 Other | | 0.07124 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 82 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319085 -384.62737 -384.62737 -156.47655 11.973946 -16.251175 -465.15243 -384.62737 0 1319100 -384.62835 -384.62835 -8.4111193 15.499315 2.1814113 -42.914084 -384.62835 0 1319200 -384.62854 -384.62854 7.7702405 20.959053 10.839626 -8.4879574 -384.62854 0 1319300 -384.62854 -384.62854 -0.10562857 0.65661054 -0.64563289 -0.32786336 -384.62854 0 1319400 -384.62855 -384.62855 -0.46833795 -0.71113463 0.0079002528 -0.70177948 -384.62855 0 1319500 -384.62855 -384.62855 -0.026116747 -0.033293439 -0.036334006 -0.0087227979 -384.62855 0 1319600 -384.62855 -384.62855 0.02239528 0.014720431 0.030865935 0.021599474 -384.62855 0 1319700 -384.62855 -384.62855 -0.00074275752 -0.0076677174 0.0022338973 0.0032055476 -384.62855 0 1319800 -384.62855 -384.62855 -7.2482653e-07 -4.582891e-07 -9.5913551e-06 7.8751646e-06 -384.62855 0 1319807 -384.62855 -384.62855 1.8763341e-06 -4.351511e-05 4.8634449e-05 5.0966379e-07 -384.62855 0 Loop time of 0.793428 on 1 procs for 722 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 = -384.627369568 -384.628545224 -384.628545224 Force two-norm initial, final = 0.376073 6.28771e-08 Force max component initial, final = 0.359476 3.75767e-08 Final line search alpha, max atom move = 1 3.75767e-08 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64101 | 0.64101 | 0.64101 | 0.0 | 80.79 Neigh | 0.060782 | 0.060782 | 0.060782 | 0.0 | 7.66 Comm | 0.024894 | 0.024894 | 0.024894 | 0.0 | 3.14 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.09 Other | | 0.06589 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 133 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319807 -384.66392 -384.66392 -196.59966 22.44246 -25.861781 -586.37966 -384.66392 0 1319900 -384.66568 -384.66568 20.722409 8.225399 11.499879 42.441948 -384.66568 0 1320000 -384.66573 -384.66573 7.2846958 0.7217553 0.32409379 20.808238 -384.66573 0 1320100 -384.66574 -384.66574 2.020642 0.21740863 0.035075954 5.8094414 -384.66574 0 1320200 -384.66574 -384.66574 0.020204939 0.36548925 -0.12103205 -0.18384238 -384.66574 0 1320300 -384.66574 -384.66574 0.099636447 0.13009219 -0.47868951 0.64750666 -384.66574 0 1320400 -384.66574 -384.66574 0.035921982 0.054518875 0.048273016 0.0049740543 -384.66574 0 1320500 -384.66574 -384.66574 0.028905376 0.0061159378 0.011629739 0.068970452 -384.66574 0 1320600 -384.66574 -384.66574 0.014454167 0.016568704 0.011749975 0.015043821 -384.66574 0 1320700 -384.66574 -384.66574 -0.00025424626 0.0001679646 0.00041775723 -0.0013484606 -384.66574 0 1320800 -384.66574 -384.66574 -0.0001824676 -0.000538771 -2.7701132e-05 1.9069346e-05 -384.66574 0 1320879 -384.66574 -384.66574 -9.5757223e-05 -9.8699239e-05 -9.498601e-05 -9.358642e-05 -384.66574 0 Loop time of 1.30599 on 1 procs for 1072 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 = -384.663917654 -384.665736594 -384.665736594 Force two-norm initial, final = 0.47362 1.29239e-07 Force max component initial, final = 0.453065 7.62353e-08 Final line search alpha, max atom move = 1 7.62353e-08 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0293 | 1.0293 | 1.0293 | 0.0 | 78.81 Neigh | 0.12591 | 0.12591 | 0.12591 | 0.0 | 9.64 Comm | 0.041616 | 0.041616 | 0.041616 | 0.0 | 3.19 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0011287 | 0.0011287 | 0.0011287 | 0.0 | 0.09 Other | | 0.1079 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 238 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320879 -384.70837 -384.70837 -210.82506 65.908656 -27.703827 -670.68002 -384.70837 0 1320900 -384.71056 -384.71056 33.724695 36.868471 181.57355 -117.26794 -384.71056 0 1321000 -384.7108 -384.7108 -3.2681711 1.8611598 -8.2663218 -3.3993513 -384.7108 0 1321100 -384.7108 -384.7108 1.3022239 -1.2918299 -0.50604447 5.704546 -384.7108 0 1321200 -384.7108 -384.7108 -0.28885569 0.090494785 -0.3578601 -0.59920175 -384.7108 0 1321300 -384.7108 -384.7108 0.035406771 0.069938131 0.098849734 -0.062567553 -384.7108 0 1321400 -384.7108 -384.7108 0.027731672 0.026126461 0.028412099 0.028656455 -384.7108 0 1321500 -384.7108 -384.7108 0.0016902032 0.00147352 0.0017073381 0.0018897515 -384.7108 0 1321600 -384.7108 -384.7108 -1.8936062e-07 -9.5541199e-07 -5.6719142e-07 9.5452156e-07 -384.7108 0 1321655 -384.7108 -384.7108 4.4154608e-09 1.7864191e-07 9.9409556e-08 -2.6480508e-07 -384.7108 0 Loop time of 0.895536 on 1 procs for 776 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 = -384.708373497 -384.710799098 -384.710799098 Force two-norm initial, final = 0.544004 2.59612e-10 Force max component initial, final = 0.518072 2.04578e-10 Final line search alpha, max atom move = 1 2.04578e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75335 | 0.75335 | 0.75335 | 0.0 | 84.12 Neigh | 0.036017 | 0.036017 | 0.036017 | 0.0 | 4.02 Comm | 0.026456 | 0.026456 | 0.026456 | 0.0 | 2.95 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.09 Other | | 0.07872 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 66 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 : 1321655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321655 -384.75948 -384.75948 -208.43455 114.60985 -18.617654 -721.29584 -384.75948 0 1321700 -384.7622 -384.7622 1.2761546 16.295028 -14.682326 2.215762 -384.7622 0 1321800 -384.76235 -384.76235 -1.2309514 -3.6018693 2.3815869 -2.4725718 -384.76235 0 1321900 -384.76235 -384.76235 -0.49778216 -0.80069213 -0.57017965 -0.1224747 -384.76235 0 1322000 -384.76235 -384.76235 -0.32847514 -0.54714074 0.035176425 -0.4734611 -384.76235 0 1322100 -384.76235 -384.76235 -0.36755524 -0.45939233 -0.65713512 0.013861719 -384.76235 0 1322200 -384.76235 -384.76235 -0.031409428 -0.037496843 -0.043730638 -0.013000804 -384.76235 0 1322300 -384.76235 -384.76235 -0.043447919 -0.093646778 -0.064057999 0.02736102 -384.76235 0 1322400 -384.76235 -384.76235 -0.0037323049 -0.027347375 -0.0077109408 0.023861401 -384.76235 0 1322420 -384.76235 -384.76235 -0.001296093 0.010753521 -0.017797653 0.0031558527 -384.76235 0 Loop time of 0.934592 on 1 procs for 765 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 = -384.759484228 -384.76234773 -384.76234773 Force two-norm initial, final = 0.590257 1.66343e-05 Force max component initial, final = 0.55702 1.37409e-05 Final line search alpha, max atom move = 1 1.37409e-05 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77778 | 0.77778 | 0.77778 | 0.0 | 83.22 Neigh | 0.04439 | 0.04439 | 0.04439 | 0.0 | 4.75 Comm | 0.027956 | 0.027956 | 0.027956 | 0.0 | 2.99 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.09 Other | | 0.08343 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322420 -384.81486 -384.81486 -204.15292 134.23096 -12.086246 -734.60347 -384.81486 0 1322500 -384.8179 -384.8179 5.4842041 33.255523 -6.8214366 -9.9814737 -384.8179 0 1322600 -384.81799 -384.81799 6.7639829 1.8380793 7.3634226 11.090447 -384.81799 0 1322700 -384.818 -384.818 0.6969733 -0.79498035 1.914463 0.97143726 -384.818 0 1322800 -384.818 -384.818 0.16494768 0.59579181 0.14282229 -0.24377108 -384.818 0 1322900 -384.818 -384.818 0.10358866 -0.0015004571 0.13132753 0.18093889 -384.818 0 1322956 -384.818 -384.818 0.083477538 0.0052823246 0.097187271 0.14796302 -384.818 0 Loop time of 0.663602 on 1 procs for 536 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 = -384.814855352 -384.817996641 -384.817996641 Force two-norm initial, final = 0.604468 0.000144134 Force max component initial, final = 0.567155 0.00011426 Final line search alpha, max atom move = 1 0.00011426 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53344 | 0.53344 | 0.53344 | 0.0 | 80.39 Neigh | 0.05181 | 0.05181 | 0.05181 | 0.0 | 7.81 Comm | 0.020784 | 0.020784 | 0.020784 | 0.0 | 3.13 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.01 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.09 Other | | 0.0569 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322956 -384.8717 -384.8717 -205.11522 121.53731 -11.789908 -725.09307 -384.8717 0 1323000 -384.87472 -384.87472 40.045305 19.315709 76.572003 24.248204 -384.87472 0 1323100 -384.87486 -384.87486 -2.3971077 -8.5868215 4.2988232 -2.9033247 -384.87486 0 1323200 -384.87487 -384.87487 -1.9816388 -1.2257551 -2.0023781 -2.7167831 -384.87487 0 1323300 -384.87487 -384.87487 -0.23074278 -0.39150899 -0.28886198 -0.011857359 -384.87487 0 1323400 -384.87487 -384.87487 -0.18095763 -0.36148541 0.18641393 -0.36780142 -384.87487 0 1323500 -384.87487 -384.87487 0.19081477 0.17553022 0.19070713 0.20620696 -384.87487 0 1323600 -384.87487 -384.87487 -0.0017135993 0.00055351861 0.016683831 -0.022378147 -384.87487 0 1323700 -384.87487 -384.87487 0.00042450384 0.0008317983 -0.00036586131 0.00080757453 -384.87487 0 1323800 -384.87487 -384.87487 1.9013728e-07 -1.9079195e-07 5.8063177e-07 1.8057201e-07 -384.87487 0 1323900 -384.87487 -384.87487 -1.7760693e-08 -9.00814e-09 -1.7060533e-08 -2.7213407e-08 -384.87487 0 1323919 -384.87487 -384.87487 -2.646941e-09 -2.845225e-09 -2.2590628e-10 -4.8696916e-09 -384.87487 0 Loop time of 1.14093 on 1 procs for 963 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 = -384.871704886 -384.874872647 -384.874872647 Force two-norm initial, final = 0.596122 4.6102e-12 Force max component initial, final = 0.559671 3.75959e-12 Final line search alpha, max atom move = 1 3.75959e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95847 | 0.95847 | 0.95847 | 0.0 | 84.01 Neigh | 0.046247 | 0.046247 | 0.046247 | 0.0 | 4.05 Comm | 0.033715 | 0.033715 | 0.033715 | 0.0 | 2.96 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.09 Other | | 0.1012 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323919 -384.92674 -384.92674 -209.78977 82.842979 -16.408855 -695.80343 -384.92674 0 1324000 -384.92969 -384.92969 17.426085 4.6275721 23.429858 24.220824 -384.92969 0 1324100 -384.92971 -384.92971 1.9971188 0.028885095 2.4259598 3.5365116 -384.92971 0 1324200 -384.92971 -384.92971 -0.14994947 -0.62577299 0.12281662 0.053107955 -384.92971 0 1324300 -384.92971 -384.92971 0.012006676 0.07852414 -0.037831832 -0.00467228 -384.92971 0 1324400 -384.92971 -384.92971 -0.002147103 -0.001208769 -0.0042335323 -0.00099900783 -384.92971 0 1324500 -384.92971 -384.92971 -2.2604015e-07 3.2982513e-05 2.2130571e-05 -5.5791205e-05 -384.92971 0 1324600 -384.92971 -384.92971 3.8549466e-07 -8.6940367e-07 9.7594265e-07 1.049945e-06 -384.92971 0 1324616 -384.92971 -384.92971 3.4371481e-07 3.5938225e-07 -8.7283076e-08 7.5904524e-07 -384.92971 0 Loop time of 0.836282 on 1 procs for 697 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 = -384.926738591 -384.929712106 -384.929712106 Force two-norm initial, final = 0.568732 6.56555e-10 Force max component initial, final = 0.536933 5.85867e-10 Final line search alpha, max atom move = 1 5.85867e-10 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70063 | 0.70063 | 0.70063 | 0.0 | 83.78 Neigh | 0.035442 | 0.035442 | 0.035442 | 0.0 | 4.24 Comm | 0.025616 | 0.025616 | 0.025616 | 0.0 | 3.06 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.09 Other | | 0.07365 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324616 -384.9762 -384.9762 -202.22774 31.96786 -16.755189 -621.89589 -384.9762 0 1324700 -384.97855 -384.97855 -6.1849754 -9.8651723 -6.9358705 -1.7538834 -384.97855 0 1324800 -384.97858 -384.97858 -0.29013956 -0.15265908 0.046829749 -0.76458934 -384.97858 0 1324900 -384.97858 -384.97858 -0.25238351 0.066642658 -0.8614551 0.037661916 -384.97858 0 1325000 -384.97858 -384.97858 -0.068277868 0.0022707245 -0.08646185 -0.12064248 -384.97858 0 1325032 -384.97858 -384.97858 -0.088328714 -0.015874873 -0.10598505 -0.14312622 -384.97858 0 Loop time of 0.49124 on 1 procs for 416 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 = -384.976200414 -384.978581034 -384.978581034 Force two-norm initial, final = 0.505527 0.000138948 Force max component initial, final = 0.479786 0.000110442 Final line search alpha, max atom move = 1 0.000110442 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40136 | 0.40136 | 0.40136 | 0.0 | 81.70 Neigh | 0.033106 | 0.033106 | 0.033106 | 0.0 | 6.74 Comm | 0.014903 | 0.014903 | 0.014903 | 0.0 | 3.03 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.01 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.08 Other | | 0.04139 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 1325032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325032 -385.01559 -385.01559 -167.43598 -18.651717 -3.6308576 -480.02537 -385.01559 0 1325100 -385.01696 -385.01696 8.6644909 -9.7365461 33.969089 1.7609296 -385.01696 0 1325200 -385.017 -385.017 0.76146092 1.5783795 1.6817825 -0.97577921 -385.017 0 1325300 -385.017 -385.017 0.092516198 -0.018213675 0.031991238 0.26377103 -385.017 0 1325400 -385.017 -385.017 0.045435611 0.018603088 0.065424526 0.05227922 -385.017 0 1325500 -385.017 -385.017 0.073419795 0.055656542 0.073158635 0.091444207 -385.017 0 1325600 -385.017 -385.017 0.013234576 0.023247494 0.034383933 -0.017927698 -385.017 0 1325700 -385.017 -385.017 0.079923885 0.066741518 0.061799786 0.11123035 -385.017 0 1325800 -385.017 -385.017 0.0035838039 0.0030867884 0.0034421866 0.0042224368 -385.017 0 1325824 -385.017 -385.017 0.00014232866 0.00022398713 0.00019340158 9.5972833e-06 -385.017 0 Loop time of 0.916519 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 = -385.015585395 -385.016997673 -385.016997673 Force two-norm initial, final = 0.389883 4.43015e-07 Force max component initial, final = 0.37025 1.72714e-07 Final line search alpha, max atom move = 1 1.72714e-07 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77028 | 0.77028 | 0.77028 | 0.0 | 84.04 Neigh | 0.039171 | 0.039171 | 0.039171 | 0.0 | 4.27 Comm | 0.026673 | 0.026673 | 0.026673 | 0.0 | 2.91 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.10 Other | | 0.07934 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325824 -385.0404 -385.0404 -114.27728 -73.104006 19.031054 -288.7589 -385.0404 0 1325900 -385.04093 -385.04093 -3.439852 11.485113 3.1268945 -24.931564 -385.04093 0 1326000 -385.04093 -385.04093 0.52823732 2.794551 -1.0173677 -0.19247141 -385.04093 0 1326100 -385.04093 -385.04093 -0.20288899 -0.63442545 0.45139848 -0.42564001 -385.04093 0 1326200 -385.04093 -385.04093 0.28481855 0.22163978 0.31651579 0.3163001 -385.04093 0 1326300 -385.04093 -385.04093 9.7590675e-05 0.0089248357 -0.0030623298 -0.0055697339 -385.04093 0 1326400 -385.04093 -385.04093 0.00016280966 0.0038944626 -0.0015274078 -0.0018786258 -385.04093 0 1326500 -385.04093 -385.04093 -0.00023172025 0.0001283645 -0.00052147197 -0.00030205327 -385.04093 0 1326600 -385.04093 -385.04093 -1.5755222e-08 -3.5731857e-08 9.0626726e-09 -2.0596482e-08 -385.04093 0 1326700 -385.04093 -385.04093 -4.1422333e-11 2.1798701e-09 1.5351966e-11 -2.3194891e-09 -385.04093 0 1326750 -385.04093 -385.04093 -1.5479864e-09 -1.4346428e-09 4.9204312e-09 -8.1297476e-09 -385.04093 0 Loop time of 1.10253 on 1 procs for 926 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 = -385.040397034 -385.040928982 -385.040928982 Force two-norm initial, final = 0.242101 7.91006e-12 Force max component initial, final = 0.222686 6.26998e-12 Final line search alpha, max atom move = 1 6.26998e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9405 | 0.9405 | 0.9405 | 0.0 | 85.30 Neigh | 0.0291 | 0.0291 | 0.0291 | 0.0 | 2.64 Comm | 0.031806 | 0.031806 | 0.031806 | 0.0 | 2.88 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.09 Other | | 0.0999 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22458 ave 22458 max 22458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22458 Ave neighs/atom = 193.603 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 : 1326750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326750 -385.04819 -385.04819 -44.170125 -122.2129 49.655183 -59.952661 -385.04819 0 1326800 -385.04825 -385.04825 -2.5364445 -7.0742034 4.540444 -5.0755741 -385.04825 0 1326900 -385.04825 -385.04825 -0.11277161 -0.073436452 -0.30513017 0.040251791 -385.04825 0 1327000 -385.04825 -385.04825 0.46743694 0.31619898 1.0475235 0.038588308 -385.04825 0 1327100 -385.04825 -385.04825 0.35319435 0.053112968 0.46350469 0.5429654 -385.04825 0 1327200 -385.04825 -385.04825 0.34056655 0.34974776 0.37238783 0.29956407 -385.04825 0 1327300 -385.04825 -385.04825 -0.0030233496 0.0018748837 -0.0011407576 -0.0098041748 -385.04825 0 1327400 -385.04825 -385.04825 -0.001103659 -0.00055027547 -0.0011962598 -0.0015644417 -385.04825 0 1327500 -385.04825 -385.04825 0.00045443839 0.00059654992 0.00031733454 0.00044943071 -385.04825 0 1327600 -385.04825 -385.04825 -7.4821314e-09 3.9304025e-08 -4.5323187e-08 -1.6427232e-08 -385.04825 0 1327636 -385.04825 -385.04825 3.7705055e-10 2.163364e-09 1.6315619e-11 -1.048528e-09 -385.04825 0 Loop time of 1.01071 on 1 procs for 886 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 = -385.048192376 -385.048250753 -385.048250753 Force two-norm initial, final = 0.114145 2.65525e-12 Force max component initial, final = 0.0942372 1.66826e-12 Final line search alpha, max atom move = 1 1.66826e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87708 | 0.87708 | 0.87708 | 0.0 | 86.78 Neigh | 0.013224 | 0.013224 | 0.013224 | 0.0 | 1.31 Comm | 0.028407 | 0.028407 | 0.028407 | 0.0 | 2.81 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.09 Other | | 0.0909 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22458 ave 22458 max 22458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22458 Ave neighs/atom = 193.603 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 : 1327636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327636 -385.03941 -385.03941 21.148964 -164.73707 79.878438 148.30553 -385.03941 0 1327700 -385.03956 -385.03956 -6.418133 -10.305423 -1.5035533 -7.4454222 -385.03956 0 1327800 -385.03957 -385.03957 -0.35381369 -0.48751312 -0.33858585 -0.23534208 -385.03957 0 1327900 -385.03957 -385.03957 0.39040936 0.57721963 0.42283048 0.17117796 -385.03957 0 1328000 -385.03957 -385.03957 -0.019411851 -0.020665814 0.020836215 -0.058405955 -385.03957 0 1328100 -385.03957 -385.03957 -0.0009562381 -0.026078489 -0.045989003 0.069198778 -385.03957 0 1328153 -385.03957 -385.03957 -0.070363152 -0.10690496 -0.063266574 -0.040917926 -385.03957 0 Loop time of 0.575165 on 1 procs for 517 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 = -385.03940857 -385.03956773 -385.03956773 Force two-norm initial, final = 0.18586 0.00010582 Force max component initial, final = 0.127021 8.24484e-05 Final line search alpha, max atom move = 1 8.24484e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4988 | 0.4988 | 0.4988 | 0.0 | 86.72 Neigh | 0.0081899 | 0.0081899 | 0.0081899 | 0.0 | 1.42 Comm | 0.016374 | 0.016374 | 0.016374 | 0.0 | 2.85 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.09 Other | | 0.05117 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22458 ave 22458 max 22458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22458 Ave neighs/atom = 193.603 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 : 1328153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328153 -385.01723 -385.01723 74.812586 -195.10061 106.27726 313.26111 -385.01723 0 1328200 -385.01782 -385.01782 16.935265 -2.1108643 -9.5721479 62.488808 -385.01782 0 1328300 -385.01784 -385.01784 -6.7894768 -7.2219694 -7.6020001 -5.5444609 -385.01784 0 1328400 -385.01784 -385.01784 -0.1060046 -0.059156339 0.22356485 -0.4824223 -385.01784 0 1328500 -385.01784 -385.01784 -0.087967702 -0.096807682 -0.033452401 -0.13364302 -385.01784 0 1328600 -385.01784 -385.01784 0.0067380491 0.025314399 -0.010138614 0.0050383627 -385.01784 0 1328700 -385.01784 -385.01784 9.2955237e-05 -0.00061625721 0.00067983513 0.00021528779 -385.01784 0 1328800 -385.01784 -385.01784 1.7670562e-06 -7.7983609e-07 2.4906839e-06 3.5903209e-06 -385.01784 0 1328875 -385.01784 -385.01784 1.2534879e-07 1.4287856e-07 1.2393326e-07 1.0923456e-07 -385.01784 0 Loop time of 0.84577 on 1 procs for 722 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 = -385.017231336 -385.017838467 -385.017838467 Force two-norm initial, final = 0.307288 2.86471e-10 Force max component initial, final = 0.241546 1.10207e-10 Final line search alpha, max atom move = 1 1.10207e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72063 | 0.72063 | 0.72063 | 0.0 | 85.20 Neigh | 0.023393 | 0.023393 | 0.023393 | 0.0 | 2.77 Comm | 0.024586 | 0.024586 | 0.024586 | 0.0 | 2.91 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.10 Other | | 0.07617 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1328875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328875 -384.98607 -384.98607 106.84966 -213.16264 123.49872 410.2129 -384.98607 0 1328900 -384.98701 -384.98701 -78.838073 -46.740434 -129.63869 -60.135091 -384.98701 0 1329000 -384.98709 -384.98709 -1.3477069 2.5200009 -1.5631309 -4.9999907 -384.98709 0 1329100 -384.98709 -384.98709 0.14884218 -0.084371746 0.09298262 0.43791567 -384.98709 0 1329200 -384.98709 -384.98709 -0.053520058 -0.14334436 0.0096812001 -0.026897016 -384.98709 0 1329300 -384.98709 -384.98709 0.2902619 0.42009893 -0.17757645 0.62826321 -384.98709 0 1329393 -384.98709 -384.98709 -0.012229786 -0.032391703 -0.0031408459 -0.0011568103 -384.98709 0 Loop time of 0.6382 on 1 procs for 518 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 = -384.986070056 -384.987091925 -384.987091925 Force two-norm initial, final = 0.385368 3.32553e-05 Force max component initial, final = 0.316327 2.49877e-05 Final line search alpha, max atom move = 1 2.49877e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54062 | 0.54062 | 0.54062 | 0.0 | 84.71 Neigh | 0.019665 | 0.019665 | 0.019665 | 0.0 | 3.08 Comm | 0.018639 | 0.018639 | 0.018639 | 0.0 | 2.92 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.09 Other | | 0.05857 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1329393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329393 -384.95014 -384.95014 120.36039 -216.28526 128.68629 448.68013 -384.95014 0 1329400 -384.9511 -384.9511 -10.838788 -24.557554 -22.576493 14.617684 -384.9511 0 1329500 -384.95139 -384.95139 -0.49780348 5.178199 0.45036074 -7.1219702 -384.95139 0 1329600 -384.95139 -384.95139 -0.57862971 -1.9393292 0.49957026 -0.29613021 -384.95139 0 1329700 -384.95139 -384.95139 0.22290952 0.0016512189 0.66067983 0.0063975074 -384.95139 0 1329800 -384.95139 -384.95139 -0.024486477 0.015414721 -0.14294454 0.05407039 -384.95139 0 1329899 -384.95139 -384.95139 0.012772677 0.0020061706 -0.0015747654 0.037886625 -384.95139 0 Loop time of 0.63425 on 1 procs for 506 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 = -384.950137796 -384.951394452 -384.951394452 Force two-norm initial, final = 0.415918 2.98047e-05 Force max component initial, final = 0.346023 2.92138e-05 Final line search alpha, max atom move = 1 2.92138e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5196 | 0.5196 | 0.5196 | 0.0 | 81.92 Neigh | 0.039296 | 0.039296 | 0.039296 | 0.0 | 6.20 Comm | 0.019518 | 0.019518 | 0.019518 | 0.0 | 3.08 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.09 Other | | 0.05516 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1329899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329899 -384.91311 -384.91311 133.0407 -186.26192 124.1218 461.26223 -384.91311 0 1329900 -384.9132 -384.9132 -193.06014 -274.5968 -160.27681 -144.3068 -384.9132 0 1330000 -384.91439 -384.91439 -2.9517866 -6.1325209 -1.9320955 -0.7907433 -384.91439 0 1330100 -384.91439 -384.91439 0.63190275 -0.41428617 1.0123645 1.2976299 -384.91439 0 1330200 -384.91439 -384.91439 0.624813 0.023893974 0.79645904 1.054086 -384.91439 0 1330300 -384.91439 -384.91439 0.047868608 0.023774477 0.090590109 0.029241239 -384.91439 0 1330340 -384.91439 -384.91439 0.077009677 -0.026051905 0.17973354 0.077347397 -384.91439 0 Loop time of 0.546027 on 1 procs for 441 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 = -384.913112813 -384.914394143 -384.914394143 Force two-norm initial, final = 0.415652 0.00015602 Force max component initial, final = 0.355771 0.000138633 Final line search alpha, max atom move = 1 0.000138633 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45454 | 0.45454 | 0.45454 | 0.0 | 83.24 Neigh | 0.02645 | 0.02645 | 0.02645 | 0.0 | 4.84 Comm | 0.01629 | 0.01629 | 0.01629 | 0.0 | 2.98 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.09 Other | | 0.04816 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1330340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330340 -384.87795 -384.87795 150.21046 -121.09845 115.99678 455.73304 -384.87795 0 1330400 -384.87909 -384.87909 19.044633 5.0699338 23.407561 28.656404 -384.87909 0 1330500 -384.87912 -384.87912 2.4301171 2.721613 2.5741612 1.994577 -384.87912 0 1330600 -384.87912 -384.87912 0.1285038 0.57571561 0.51123463 -0.70143884 -384.87912 0 1330700 -384.87912 -384.87912 -0.015038589 -0.0032454387 0.0026977004 -0.044568028 -384.87912 0 1330800 -384.87912 -384.87912 -0.010511436 -0.0015366981 -0.0024884127 -0.027509196 -384.87912 0 1330900 -384.87912 -384.87912 -0.0012695012 -0.0026254008 0.00058298487 -0.0017660876 -384.87912 0 1331000 -384.87912 -384.87912 -0.0015164733 -0.00026184007 -0.0064294766 0.0021418967 -384.87912 0 1331100 -384.87912 -384.87912 -1.1023383e-05 1.2118693e-05 5.6366793e-06 -5.0825521e-05 -384.87912 0 1331200 -384.87912 -384.87912 -1.1231869e-07 -1.6946451e-07 -1.4194377e-07 -2.5547798e-08 -384.87912 0 1331262 -384.87912 -384.87912 -6.1340498e-09 -5.6348866e-09 -8.1794918e-09 -4.5877709e-09 -384.87912 0 Loop time of 1.05143 on 1 procs for 922 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 = -384.877950566 -384.87911575 -384.87911575 Force two-norm initial, final = 0.393832 8.8456e-12 Force max component initial, final = 0.351553 6.31021e-12 Final line search alpha, max atom move = 1 6.31021e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8924 | 0.8924 | 0.8924 | 0.0 | 84.88 Neigh | 0.034539 | 0.034539 | 0.034539 | 0.0 | 3.28 Comm | 0.030573 | 0.030573 | 0.030573 | 0.0 | 2.91 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.09 Other | | 0.09281 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331262 -384.84714 -384.84714 159.83124 -46.659145 101.10315 425.0497 -384.84714 0 1331300 -384.84806 -384.84806 9.7862065 7.3262515 11.675421 10.356947 -384.84806 0 1331400 -384.84809 -384.84809 -3.6065739 -0.51841285 -4.0737662 -6.2275427 -384.84809 0 1331500 -384.84809 -384.84809 -0.2128176 -0.063746998 -0.34142482 -0.23328098 -384.84809 0 1331600 -384.84809 -384.84809 -0.15349383 0.015229239 -0.1677694 -0.30794133 -384.84809 0 1331700 -384.84809 -384.84809 -0.050067159 0.02782541 0.014249515 -0.1922764 -384.84809 0 1331800 -384.84809 -384.84809 -0.0068295406 -0.0067773809 -0.0088303269 -0.004880914 -384.84809 0 1331900 -384.84809 -384.84809 -0.0037558119 -0.0042127474 -0.0054299592 -0.0016247291 -384.84809 0 1332000 -384.84809 -384.84809 -0.00082410214 -0.00040671237 -0.00063618678 -0.0014294073 -384.84809 0 1332100 -384.84809 -384.84809 -2.9859164e-05 -2.1676447e-05 -4.2441939e-05 -2.5459107e-05 -384.84809 0 1332200 -384.84809 -384.84809 -2.7103535e-08 -1.3635768e-07 -1.0991888e-07 1.6496595e-07 -384.84809 0 1332258 -384.84809 -384.84809 1.8266441e-08 -1.0911728e-08 5.0294073e-08 1.5416978e-08 -384.84809 0 Loop time of 1.14254 on 1 procs for 996 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.847141283 -384.848091044 -384.848091044 Force two-norm initial, final = 0.355459 4.35273e-11 Force max component initial, final = 0.327931 3.88082e-11 Final line search alpha, max atom move = 1 3.88082e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97977 | 0.97977 | 0.97977 | 0.0 | 85.75 Neigh | 0.025588 | 0.025588 | 0.025588 | 0.0 | 2.24 Comm | 0.032744 | 0.032744 | 0.032744 | 0.0 | 2.87 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.09 Other | | 0.1032 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 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 : 1332258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332258 -384.82262 -384.82262 156.19407 12.20649 84.353694 372.02202 -384.82262 0 1332300 -384.82324 -384.82324 -11.305322 -8.1311362 -12.876431 -12.908398 -384.82324 0 1332400 -384.82327 -384.82327 -0.50703783 1.8381114 -3.0226663 -0.33655857 -384.82327 0 1332500 -384.82327 -384.82327 0.023325045 0.064154028 0.020627612 -0.014806504 -384.82327 0 1332600 -384.82327 -384.82327 0.059623611 0.12595872 0.040256633 0.012655477 -384.82327 0 1332700 -384.82327 -384.82327 0.023745614 0.037911106 0.092240421 -0.058914684 -384.82327 0 1332704 -384.82327 -384.82327 -0.018016723 -0.005994254 0.00041482201 -0.048470736 -384.82327 0 Loop time of 0.54819 on 1 procs for 446 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 = -384.822615959 -384.823266022 -384.823266022 Force two-norm initial, final = 0.307086 4.21344e-05 Force max component initial, final = 0.287069 3.74009e-05 Final line search alpha, max atom move = 1 3.74009e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44322 | 0.44322 | 0.44322 | 0.0 | 80.85 Neigh | 0.040503 | 0.040503 | 0.040503 | 0.0 | 7.39 Comm | 0.017103 | 0.017103 | 0.017103 | 0.0 | 3.12 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.09 Other | | 0.04676 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332704 -384.8056 -384.8056 125.70175 36.123825 61.123344 279.85809 -384.8056 0 1332800 -384.80593 -384.80593 -0.21218133 1.5914765 -0.050655668 -2.1773648 -384.80593 0 1332900 -384.80593 -384.80593 0.50058875 0.89670641 0.43189106 0.1731688 -384.80593 0 1333000 -384.80593 -384.80593 0.08909634 0.066572283 0.22217278 -0.021456043 -384.80593 0 1333100 -384.80593 -384.80593 0.0055746508 0.046735524 0.01120288 -0.041214451 -384.80593 0 1333200 -384.80593 -384.80593 -0.00011645319 0.000324648 -0.0008588984 0.00018489083 -384.80593 0 1333259 -384.80593 -384.80593 -1.2362281e-05 -5.537165e-06 -3.0051188e-05 -1.4984889e-06 -384.80593 0 Loop time of 0.615829 on 1 procs for 555 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 = -384.805598249 -384.805933174 -384.805933174 Force two-norm initial, final = 0.230567 2.80072e-08 Force max component initial, final = 0.215985 2.31958e-08 Final line search alpha, max atom move = 1 2.31958e-08 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53104 | 0.53104 | 0.53104 | 0.0 | 86.23 Neigh | 0.01098 | 0.01098 | 0.01098 | 0.0 | 1.78 Comm | 0.017817 | 0.017817 | 0.017817 | 0.0 | 2.89 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.10 Other | | 0.05531 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 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 : 1333259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333259 -384.79659 -384.79659 80.265085 32.383516 33.412714 174.99902 -384.79659 0 1333300 -384.7967 -384.7967 -6.7261093 -27.089312 7.980522 -1.0695382 -384.7967 0 1333400 -384.7967 -384.7967 -0.88997535 -1.9618808 -0.85504712 0.14700185 -384.7967 0 1333500 -384.7967 -384.7967 -0.11818502 -0.022812958 -0.21441086 -0.11733125 -384.7967 0 1333600 -384.7967 -384.7967 -0.042639584 -0.10480395 0.030988006 -0.054102802 -384.7967 0 1333649 -384.7967 -384.7967 0.013413341 0.0089743236 0.040730032 -0.0094643337 -384.7967 0 Loop time of 0.454668 on 1 procs for 390 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 = -384.796594897 -384.796704865 -384.796704865 Force two-norm initial, final = 0.143074 3.49938e-05 Force max component initial, final = 0.135074 3.14411e-05 Final line search alpha, max atom move = 1 3.14411e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38879 | 0.38879 | 0.38879 | 0.0 | 85.51 Neigh | 0.010586 | 0.010586 | 0.010586 | 0.0 | 2.33 Comm | 0.013314 | 0.013314 | 0.013314 | 0.0 | 2.93 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.10 Other | | 0.04146 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333649 -384.79566 -384.79566 27.536935 17.906386 3.9824471 60.721971 -384.79566 0 1333700 -384.79567 -384.79567 2.1785041 1.4578943 4.6083541 0.46926394 -384.79567 0 1333800 -384.79567 -384.79567 0.2688337 0.18237005 0.36615726 0.2579738 -384.79567 0 1333900 -384.79567 -384.79567 0.046078035 0.040360395 0.017014111 0.080859599 -384.79567 0 1334000 -384.79567 -384.79567 0.018820694 0.037167647 -0.0011881424 0.020482577 -384.79567 0 1334100 -384.79567 -384.79567 8.8935946e-05 -0.0002025187 0.00085000383 -0.00038067729 -384.79567 0 1334200 -384.79567 -384.79567 1.8472964e-07 7.406789e-07 4.1256685e-07 -5.9905682e-07 -384.79567 0 1334300 -384.79567 -384.79567 1.7052011e-09 1.3791027e-09 -1.623481e-10 3.8988488e-09 -384.79567 0 1334324 -384.79567 -384.79567 3.4748051e-09 6.0891341e-09 -9.7806842e-09 1.4115965e-08 -384.79567 0 Loop time of 0.773301 on 1 procs for 675 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 = -384.795659 -384.795672403 -384.795672403 Force two-norm initial, final = 0.0500747 1.8159e-11 Force max component initial, final = 0.0468726 1.08963e-11 Final line search alpha, max atom move = 1 1.08963e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67701 | 0.67701 | 0.67701 | 0.0 | 87.55 Neigh | 0.0013392 | 0.0013392 | 0.0013392 | 0.0 | 0.17 Comm | 0.021797 | 0.021797 | 0.021797 | 0.0 | 2.82 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.10 Other | | 0.07221 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334324 -384.80267 -384.80267 -27.347392 -0.24782656 -23.348986 -58.445362 -384.80267 0 1334400 -384.80274 -384.80274 -2.7919141 -4.0108281 3.3523119 -7.7172263 -384.80274 0 1334500 -384.80274 -384.80274 -0.35888077 -0.4657798 -0.44482721 -0.1660353 -384.80274 0 1334600 -384.80274 -384.80274 0.072692418 0.13838384 0.04159064 0.038102776 -384.80274 0 1334700 -384.80274 -384.80274 0.0410551 0.095312629 -0.04913412 0.07698679 -384.80274 0 1334800 -384.80274 -384.80274 0.00088816153 0.0025801803 -0.0039015448 0.0039858491 -384.80274 0 1334900 -384.80274 -384.80274 0.00027693977 0.00028813651 0.00010086754 0.00044181525 -384.80274 0 1335000 -384.80274 -384.80274 8.0136349e-06 1.9384746e-05 -8.013304e-06 1.2669462e-05 -384.80274 0 1335100 -384.80274 -384.80274 2.5003209e-09 7.5266405e-09 -4.3027369e-08 4.3001691e-08 -384.80274 0 1335120 -384.80274 -384.80274 1.880861e-09 -2.4408607e-09 5.8546242e-09 2.2288194e-09 -384.80274 0 Loop time of 0.90998 on 1 procs for 796 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 = -384.802669745 -384.802744086 -384.802744086 Force two-norm initial, final = 0.0586834 7.71191e-12 Force max component initial, final = 0.0451164 4.51931e-12 Final line search alpha, max atom move = 1 4.51931e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78848 | 0.78848 | 0.78848 | 0.0 | 86.65 Neigh | 0.010955 | 0.010955 | 0.010955 | 0.0 | 1.20 Comm | 0.025951 | 0.025951 | 0.025951 | 0.0 | 2.85 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.10 Other | | 0.08352 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335120 -384.81734 -384.81734 -78.112868 -9.8153328 -46.271916 -178.25135 -384.81734 0 1335200 -384.81762 -384.81762 2.3017443 3.1758642 3.5442896 0.18507908 -384.81762 0 1335300 -384.81762 -384.81762 -0.33629857 -0.96832218 -0.12315082 0.082577313 -384.81762 0 1335400 -384.81762 -384.81762 -0.013195031 0.00059218923 -0.013608647 -0.026568635 -384.81762 0 1335500 -384.81762 -384.81762 0.00010784747 -6.6611154e-05 0.0008191924 -0.00042903884 -384.81762 0 1335600 -384.81762 -384.81762 -0.00017454615 -0.00059812821 -9.2747881e-05 0.00016723764 -384.81762 0 1335700 -384.81762 -384.81762 -1.2760881e-07 -5.4438791e-09 -4.4849736e-07 7.111482e-08 -384.81762 0 1335800 -384.81762 -384.81762 -8.8544092e-07 -8.4319544e-07 -9.4390171e-07 -8.6922561e-07 -384.81762 0 1335809 -384.81762 -384.81762 -1.0793692e-08 -1.1138361e-07 -1.2830569e-08 9.1833102e-08 -384.81762 0 Loop time of 0.793171 on 1 procs for 689 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 = -384.817336133 -384.817621355 -384.817621355 Force two-norm initial, final = 0.154824 1.31263e-10 Force max component initial, final = 0.137595 8.59709e-11 Final line search alpha, max atom move = 1 8.59709e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67766 | 0.67766 | 0.67766 | 0.0 | 85.44 Neigh | 0.020025 | 0.020025 | 0.020025 | 0.0 | 2.52 Comm | 0.023203 | 0.023203 | 0.023203 | 0.0 | 2.93 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.10 Other | | 0.07138 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335809 -384.83899 -384.83899 -114.47697 7.5845777 -65.402619 -285.61287 -384.83899 0 1335900 -384.83957 -384.83957 2.0816947 1.1569142 -2.6702763 7.7584464 -384.83957 0 1336000 -384.83958 -384.83958 0.094268785 0.04690695 -0.021539855 0.25743926 -384.83958 0 1336100 -384.83958 -384.83958 -0.15369298 -0.17299631 -0.29679623 0.0087135788 -384.83958 0 1336200 -384.83958 -384.83958 0.028094229 0.018985636 0.039949712 0.02534734 -384.83958 0 1336300 -384.83958 -384.83958 -0.001301775 -0.0010124937 -0.0017432486 -0.0011495828 -384.83958 0 1336400 -384.83958 -384.83958 -0.00024685533 -0.00016113981 -0.00027127291 -0.00030815327 -384.83958 0 1336500 -384.83958 -384.83958 -1.3001296e-07 -6.7430808e-06 1.6832186e-05 -1.0479144e-05 -384.83958 0 1336600 -384.83958 -384.83958 -2.7399512e-09 2.2595014e-08 -1.9687463e-08 -1.1127404e-08 -384.83958 0 1336644 -384.83958 -384.83958 -2.6073779e-08 -2.7604232e-08 -2.254467e-08 -2.8072434e-08 -384.83958 0 Loop time of 0.935995 on 1 procs for 835 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 = -384.838988719 -384.839576047 -384.839576047 Force two-norm initial, final = 0.241557 3.73117e-11 Force max component initial, final = 0.220449 2.16684e-11 Final line search alpha, max atom move = 1 2.16684e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79921 | 0.79921 | 0.79921 | 0.0 | 85.39 Neigh | 0.023386 | 0.023386 | 0.023386 | 0.0 | 2.50 Comm | 0.027343 | 0.027343 | 0.027343 | 0.0 | 2.92 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.09 Other | | 0.08501 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 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 : 1336644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336644 -384.86657 -384.86657 -129.41835 55.009967 -79.657769 -363.60724 -384.86657 0 1336700 -384.86747 -384.86747 -7.1680623 -1.3151695 -8.9788921 -11.210125 -384.86747 0 1336800 -384.86749 -384.86749 -0.056257846 -0.079582809 0.10988137 -0.1990721 -384.86749 0 1336900 -384.86749 -384.86749 -0.20501586 -0.44442408 0.0070050381 -0.17762853 -384.86749 0 1337000 -384.86749 -384.86749 -0.00057196498 0.032142481 0.032310327 -0.066168703 -384.86749 0 1337100 -384.86749 -384.86749 -0.0019020235 -0.00094062862 -0.0020064647 -0.0027589772 -384.86749 0 1337200 -384.86749 -384.86749 -0.00014060093 0.00031525893 -0.00023758127 -0.00049948045 -384.86749 0 1337300 -384.86749 -384.86749 -0.00032160049 -0.00051508922 -8.6839056e-06 -0.00044102835 -384.86749 0 1337400 -384.86749 -384.86749 -4.3975586e-06 -4.3170115e-06 -4.7852991e-06 -4.0903652e-06 -384.86749 0 1337500 -384.86749 -384.86749 -6.5556733e-10 -6.1487994e-09 1.5869951e-08 -1.1687854e-08 -384.86749 0 1337504 -384.86749 -384.86749 2.9399722e-10 -1.0704434e-09 -5.3078009e-09 7.260236e-09 -384.86749 0 Loop time of 0.990121 on 1 procs for 860 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 = -384.866566316 -384.867490436 -384.867490436 Force two-norm initial, final = 0.307721 7.20192e-12 Force max component initial, final = 0.280615 5.6035e-12 Final line search alpha, max atom move = 1 5.6035e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84387 | 0.84387 | 0.84387 | 0.0 | 85.23 Neigh | 0.025176 | 0.025176 | 0.025176 | 0.0 | 2.54 Comm | 0.029036 | 0.029036 | 0.029036 | 0.0 | 2.93 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.10 Other | | 0.09087 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337504 -384.89863 -384.89863 -133.41127 112.90816 -92.62931 -420.51265 -384.89863 0 1337600 -384.89983 -384.89983 -7.9054562 -6.1449461 -18.203244 0.63182146 -384.89983 0 1337700 -384.89983 -384.89983 0.308607 -0.68670966 0.65648286 0.95604782 -384.89983 0 1337800 -384.89983 -384.89983 0.11829062 0.25502187 0.07811894 0.021731065 -384.89983 0 1337900 -384.89983 -384.89983 0.075145043 0.058681265 0.15477954 0.01197432 -384.89983 0 1338000 -384.89983 -384.89983 0.020761466 0.042905674 0.03368056 -0.014301837 -384.89983 0 1338100 -384.89983 -384.89983 0.00092179844 0.00020217928 0.00068064992 0.0018825661 -384.89983 0 1338200 -384.89983 -384.89983 0.00077985796 0.002208256 6.5796478e-05 6.5521416e-05 -384.89983 0 1338300 -384.89983 -384.89983 1.3391982e-07 1.4154049e-07 1.4621477e-07 1.1400421e-07 -384.89983 0 1338400 -384.89983 -384.89983 6.7662114e-09 6.9081186e-09 2.2133634e-09 1.1177152e-08 -384.89983 0 1338448 -384.89983 -384.89983 1.6607849e-08 2.4527121e-09 3.1157516e-08 1.6213318e-08 -384.89983 0 Loop time of 1.07391 on 1 procs for 944 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 = -384.898628878 -384.899834523 -384.899834523 Force two-norm initial, final = 0.361965 2.83113e-11 Force max component initial, final = 0.32448 2.40391e-11 Final line search alpha, max atom move = 1 2.40391e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90623 | 0.90623 | 0.90623 | 0.0 | 84.39 Neigh | 0.038303 | 0.038303 | 0.038303 | 0.0 | 3.57 Comm | 0.031941 | 0.031941 | 0.031941 | 0.0 | 2.97 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.10 Other | | 0.09622 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338448 -384.93309 -384.93309 -129.62977 159.283 -105.34597 -442.82635 -384.93309 0 1338500 -384.93433 -384.93433 -12.893878 7.8869395 -24.328231 -22.240341 -384.93433 0 1338600 -384.9344 -384.9344 4.4884158 4.6084419 5.1109417 3.7458638 -384.9344 0 1338700 -384.9344 -384.9344 -0.9021444 -2.9747163 -0.98336243 1.2516455 -384.9344 0 1338800 -384.9344 -384.9344 -0.043704097 -0.044739336 0.16137019 -0.24774315 -384.9344 0 1338900 -384.9344 -384.9344 -0.14097752 -0.25013998 -0.30896013 0.13616754 -384.9344 0 1338986 -384.9344 -384.9344 -0.02019726 0.070238004 0.023703666 -0.15453345 -384.9344 0 Loop time of 0.627981 on 1 procs for 538 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 = -384.933089448 -384.934398608 -384.934398608 Force two-norm initial, final = 0.390076 0.000143375 Force max component initial, final = 0.341641 0.000119242 Final line search alpha, max atom move = 1 0.000119242 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52167 | 0.52167 | 0.52167 | 0.0 | 83.07 Neigh | 0.031086 | 0.031086 | 0.031086 | 0.0 | 4.95 Comm | 0.019095 | 0.019095 | 0.019095 | 0.0 | 3.04 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.09 Other | | 0.05545 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 64 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 : 1338986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338986 -384.96685 -384.96685 -117.19505 186.60456 -111.4727 -426.71701 -384.96685 0 1339000 -384.96787 -384.96787 -16.722114 9.3143845 7.2286858 -66.709412 -384.96787 0 1339100 -384.96809 -384.96809 -24.188905 -21.592391 -16.906427 -34.067896 -384.96809 0 1339200 -384.96809 -384.96809 0.059866944 0.34429027 -0.23386704 0.069177606 -384.96809 0 1339300 -384.96809 -384.96809 0.11768559 0.42918091 -0.071995716 -0.0041284285 -384.96809 0 1339400 -384.96809 -384.96809 -0.021022531 -0.001613517 -0.03895713 -0.022496947 -384.96809 0 1339500 -384.96809 -384.96809 -0.0087043178 0.001750161 -0.02749131 -0.00037180497 -384.96809 0 1339600 -384.96809 -384.96809 -0.0044069313 -0.0063382586 -0.002564743 -0.0043177924 -384.96809 0 1339700 -384.96809 -384.96809 0.00029809439 0.0011106216 -0.0013874001 0.0011710616 -384.96809 0 1339800 -384.96809 -384.96809 3.1628414e-07 9.9365942e-07 1.0263009e-06 -1.0711079e-06 -384.96809 0 1339900 -384.96809 -384.96809 -1.4925972e-09 -3.4419306e-09 5.8911973e-09 -6.9270584e-09 -384.96809 0 1339902 -384.96809 -384.96809 -6.6545358e-09 -5.4730436e-09 -1.08714e-08 -3.6191641e-09 -384.96809 0 Loop time of 1.10221 on 1 procs for 916 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 = -384.966852875 -384.96809326 -384.96809326 Force two-norm initial, final = 0.385822 1.08871e-11 Force max component initial, final = 0.329161 8.38549e-12 Final line search alpha, max atom move = 1 8.38549e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93334 | 0.93334 | 0.93334 | 0.0 | 84.68 Neigh | 0.033153 | 0.033153 | 0.033153 | 0.0 | 3.01 Comm | 0.032695 | 0.032695 | 0.032695 | 0.0 | 2.97 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.10 Other | | 0.1017 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 59 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 : 1339902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339902 -384.99591 -384.99591 -85.576994 199.48466 -107.19397 -349.02168 -384.99591 0 1340000 -384.99674 -384.99674 -12.49955 -14.307999 -8.858326 -14.332326 -384.99674 0 1340100 -384.99675 -384.99675 0.086176758 1.3972219 -0.11741712 -1.0212745 -384.99675 0 1340200 -384.99675 -384.99675 0.27826048 0.29461707 0.019234612 0.52092977 -384.99675 0 1340300 -384.99675 -384.99675 -0.030951347 -0.0068928316 -0.01161067 -0.07435054 -384.99675 0 1340400 -384.99675 -384.99675 -0.046544443 -0.050306482 -0.024362811 -0.064964037 -384.99675 0 1340500 -384.99675 -384.99675 -0.027142259 -0.0780546 -0.0088380142 0.005465838 -384.99675 0 1340600 -384.99675 -384.99675 -0.0069655383 -0.0077328599 -0.0043938195 -0.0087699355 -384.99675 0 1340686 -384.99675 -384.99675 -3.1507197e-05 0.00019503485 -0.00016843783 -0.00012111861 -384.99675 0 Loop time of 0.881641 on 1 procs for 784 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.995908435 -384.996749789 -384.996749789 Force two-norm initial, final = 0.333521 2.48928e-07 Force max component initial, final = 0.269186 1.50364e-07 Final line search alpha, max atom move = 1 1.50364e-07 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73829 | 0.73829 | 0.73829 | 0.0 | 83.74 Neigh | 0.037354 | 0.037354 | 0.037354 | 0.0 | 4.24 Comm | 0.026503 | 0.026503 | 0.026503 | 0.0 | 3.01 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.10 Other | | 0.0785 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 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 : 1340686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340686 -385.01536 -385.01536 -39.996789 195.11357 -94.470779 -220.63316 -385.01536 0 1340700 -385.01566 -385.01566 -17.235555 27.294563 -87.179456 8.1782273 -385.01566 0 1340800 -385.01571 -385.01571 -2.952087 -0.032428999 -6.0809754 -2.7428567 -385.01571 0 1340900 -385.01571 -385.01571 -0.064236673 -0.64246711 1.6141281 -1.164371 -385.01571 0 1341000 -385.01571 -385.01571 0.044133325 -0.030586597 0.11688029 0.046106279 -385.01571 0 1341100 -385.01571 -385.01571 -0.00037608101 -0.0019645123 0.0043719795 -0.0035357102 -385.01571 0 1341149 -385.01571 -385.01571 0.00094758435 0.00052066588 0.0024313097 -0.00010922251 -385.01571 0 Loop time of 0.532178 on 1 procs for 463 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 = -385.015355575 -385.015714231 -385.015714231 Force two-norm initial, final = 0.245691 1.9271e-06 Force max component initial, final = 0.170147 1.87511e-06 Final line search alpha, max atom move = 1 1.87511e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45293 | 0.45293 | 0.45293 | 0.0 | 85.11 Neigh | 0.014023 | 0.014023 | 0.014023 | 0.0 | 2.63 Comm | 0.01578 | 0.01578 | 0.01578 | 0.0 | 2.97 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.09 Other | | 0.04882 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 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 : 1341149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341149 -385.02093 -385.02093 20.527184 172.31954 -74.324653 -36.413331 -385.02093 0 1341200 -385.02097 -385.02097 2.5601417 3.521633 -1.9524678 6.1112597 -385.02097 0 1341300 -385.02097 -385.02097 1.3035349 -1.1660847 4.5413843 0.5353051 -385.02097 0 1341400 -385.02097 -385.02097 0.05678513 -0.22691278 0.17447982 0.22278834 -385.02097 0 1341500 -385.02097 -385.02097 -0.04910119 -0.035427283 -0.027140983 -0.084735305 -385.02097 0 1341600 -385.02097 -385.02097 0.04942762 0.038269344 0.059384781 0.050628734 -385.02097 0 1341700 -385.02097 -385.02097 -7.9966147e-05 -0.00042944504 -0.00095142115 0.0011409677 -385.02097 0 1341800 -385.02097 -385.02097 -0.0007677349 -0.0006411243 -0.0011791825 -0.00048289792 -385.02097 0 1341900 -385.02097 -385.02097 -5.4710986e-08 -1.1328331e-07 -2.6562416e-08 -2.4287229e-08 -385.02097 0 1342000 -385.02097 -385.02097 6.4143192e-09 6.6242264e-09 3.937373e-09 8.6813582e-09 -385.02097 0 1342024 -385.02097 -385.02097 -4.9488425e-09 3.5565901e-09 -1.566087e-08 -2.7422479e-09 -385.02097 0 Loop time of 0.968795 on 1 procs for 875 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 = -385.020926952 -385.020972563 -385.020972563 Force two-norm initial, final = 0.148463 1.30747e-11 Force max component initial, final = 0.132882 1.20783e-11 Final line search alpha, max atom move = 1 1.20783e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84459 | 0.84459 | 0.84459 | 0.0 | 87.18 Neigh | 0.0052431 | 0.0052431 | 0.0052431 | 0.0 | 0.54 Comm | 0.027754 | 0.027754 | 0.027754 | 0.0 | 2.86 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.10 Other | | 0.09005 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342024 -385.01018 -385.01018 78.962154 124.8335 -55.129628 167.18259 -385.01018 0 1342100 -385.01039 -385.01039 -0.6638321 -0.36233475 -2.1036408 0.47447924 -385.01039 0 1342200 -385.0104 -385.0104 -0.62223137 -1.4374741 0.4339063 -0.86312631 -385.0104 0 1342300 -385.0104 -385.0104 0.22106501 0.38851725 0.097496407 0.17718138 -385.0104 0 1342400 -385.0104 -385.0104 0.0039118946 -0.025736545 0.068010207 -0.030537978 -385.0104 0 1342500 -385.0104 -385.0104 -0.04301143 -0.067977999 -0.017653672 -0.043402618 -385.0104 0 1342600 -385.0104 -385.0104 0.027155538 0.13921269 0.018480628 -0.076226709 -385.0104 0 1342700 -385.0104 -385.0104 0.00056394814 -0.00045741743 0.0016108705 0.00053839131 -385.0104 0 1342800 -385.0104 -385.0104 0.0019804912 0.0020601644 0.0041000188 -0.00021870965 -385.0104 0 1342900 -385.0104 -385.0104 3.5944208e-06 2.2800606e-06 3.2986398e-06 5.2045619e-06 -385.0104 0 1343000 -385.0104 -385.0104 3.2669204e-10 4.0531641e-08 -1.6159154e-07 1.2203998e-07 -385.0104 0 1343062 -385.0104 -385.0104 -4.0939665e-09 -2.0945991e-09 -9.6337877e-10 -9.2239217e-09 -385.0104 0 Loop time of 1.1697 on 1 procs for 1038 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 = -385.010182883 -385.010395739 -385.010395739 Force two-norm initial, final = 0.173026 1.16376e-11 Force max component initial, final = 0.128923 7.11292e-12 Final line search alpha, max atom move = 1 7.11292e-12 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0113 | 1.0113 | 1.0113 | 0.0 | 86.46 Neigh | 0.01401 | 0.01401 | 0.01401 | 0.0 | 1.20 Comm | 0.034125 | 0.034125 | 0.034125 | 0.0 | 2.92 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.001121 | 0.001121 | 0.001121 | 0.0 | 0.10 Other | | 0.109 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 1343062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343062 -384.98357 -384.98357 132.13546 63.356337 -36.214885 369.26493 -384.98357 0 1343100 -384.98441 -384.98441 47.227906 71.888817 56.605989 13.188911 -384.98441 0 1343200 -384.98444 -384.98444 0.83424735 2.7343877 0.48817333 -0.71981895 -384.98444 0 1343300 -384.98444 -384.98444 0.59017859 0.26313859 0.73004444 0.77735272 -384.98444 0 1343400 -384.98444 -384.98444 -0.018654132 -0.066221584 -0.096967209 0.1072264 -384.98444 0 1343500 -384.98444 -384.98444 -0.016276182 -0.028590696 -0.034485148 0.014247299 -384.98444 0 1343600 -384.98444 -384.98444 -0.0014387238 -0.0041949713 0.0027245063 -0.0028457064 -384.98444 0 1343700 -384.98444 -384.98444 -3.0360313e-05 0.00022554428 -8.2247858e-05 -0.00023437736 -384.98444 0 1343800 -384.98444 -384.98444 -2.3515906e-08 -7.1819132e-07 5.8308609e-07 6.4557508e-08 -384.98444 0 1343888 -384.98444 -384.98444 -1.5529994e-08 -1.3910451e-08 -1.5952898e-08 -1.6726633e-08 -384.98444 0 Loop time of 0.945253 on 1 procs for 826 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 = -384.983571046 -384.984442433 -384.984442433 Force two-norm initial, final = 0.307224 2.49747e-11 Force max component initial, final = 0.284784 1.28984e-11 Final line search alpha, max atom move = 1 1.28984e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81271 | 0.81271 | 0.81271 | 0.0 | 85.98 Neigh | 0.015267 | 0.015267 | 0.015267 | 0.0 | 1.62 Comm | 0.02789 | 0.02789 | 0.02789 | 0.0 | 2.95 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.10 Other | | 0.08833 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 1343888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343888 -384.94406 -384.94406 173.30746 -1.6963394 -19.258389 540.87712 -384.94406 0 1343900 -384.94558 -384.94558 23.9023 22.816749 44.455748 4.4344031 -384.94558 0 1344000 -384.94587 -384.94587 -2.1637155 -0.3871973 -3.8918761 -2.2120729 -384.94587 0 1344100 -384.94588 -384.94588 0.52895088 -0.11674675 0.10164607 1.6019533 -384.94588 0 1344200 -384.94588 -384.94588 1.1920628 1.1976514 1.8923368 0.48620021 -384.94588 0 1344300 -384.94588 -384.94588 -0.18652726 0.18998369 -0.33271354 -0.41685193 -384.94588 0 1344400 -384.94588 -384.94588 -0.0049746242 -0.03214916 -0.036359513 0.0535848 -384.94588 0 1344500 -384.94588 -384.94588 -0.00030853318 -0.00020134572 0.00034257132 -0.0010668251 -384.94588 0 1344600 -384.94588 -384.94588 -0.00011332376 -0.00010957575 -0.00011722661 -0.00011316892 -384.94588 0 1344700 -384.94588 -384.94588 -2.5310507e-08 -2.1215852e-08 -4.9228692e-08 -5.4869755e-09 -384.94588 0 1344710 -384.94588 -384.94588 -7.8148722e-08 -1.5302112e-07 -1.4880591e-07 6.7380862e-08 -384.94588 0 Loop time of 0.935545 on 1 procs for 822 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 = -384.94406417 -384.945876015 -384.945876015 Force two-norm initial, final = 0.442653 1.74342e-10 Force max component initial, final = 0.417188 1.18066e-10 Final line search alpha, max atom move = 1 1.18066e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79835 | 0.79835 | 0.79835 | 0.0 | 85.34 Neigh | 0.022986 | 0.022986 | 0.022986 | 0.0 | 2.46 Comm | 0.027533 | 0.027533 | 0.027533 | 0.0 | 2.94 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.09 Other | | 0.08561 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 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 : 1344710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344710 -384.89603 -384.89603 192.38694 -66.920957 -8.0280953 652.10987 -384.89603 0 1344800 -384.89862 -384.89862 -0.66827273 1.9550196 -1.3676608 -2.5921771 -384.89862 0 1344900 -384.89863 -384.89863 0.21893602 -0.49989014 1.591763 -0.43506476 -384.89863 0 1345000 -384.89863 -384.89863 -0.067279746 -0.32926622 0.30331864 -0.17589166 -384.89863 0 1345100 -384.89863 -384.89863 -0.41645048 -0.13806709 -0.51813457 -0.59314979 -384.89863 0 1345200 -384.89863 -384.89863 0.0037688159 -0.0030970584 0.0055941316 0.0088093744 -384.89863 0 1345300 -384.89863 -384.89863 -0.0017663332 -0.0024841338 -0.0019516961 -0.00086316969 -384.89863 0 1345400 -384.89863 -384.89863 4.723871e-05 0.0003160611 -2.3141582e-05 -0.00015120339 -384.89863 0 1345500 -384.89863 -384.89863 -2.1773864e-07 -1.1561497e-07 -3.8417557e-07 -1.5342539e-07 -384.89863 0 1345552 -384.89863 -384.89863 3.8964403e-09 1.306569e-08 7.245535e-09 -8.6219037e-09 -384.89863 0 Loop time of 1.01306 on 1 procs for 842 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 = -384.896029952 -384.898633235 -384.898633235 Force two-norm initial, final = 0.536373 2.00663e-11 Force max component initial, final = 0.503076 1.00837e-11 Final line search alpha, max atom move = 1 1.00837e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85823 | 0.85823 | 0.85823 | 0.0 | 84.72 Neigh | 0.028736 | 0.028736 | 0.028736 | 0.0 | 2.84 Comm | 0.030632 | 0.030632 | 0.030632 | 0.0 | 3.02 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.10 Other | | 0.09432 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 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 : 1345552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345552 -384.84352 -384.84352 194.91585 -125.22539 -1.9207947 711.89375 -384.84352 0 1345600 -384.84647 -384.84647 -1.0768906 8.5812261 -4.3408024 -7.4710956 -384.84647 0 1345700 -384.84655 -384.84655 0.39334048 0.92125855 1.397408 -1.1386452 -384.84655 0 1345800 -384.84655 -384.84655 0.43784355 0.91016626 0.70013352 -0.29676912 -384.84655 0 1345900 -384.84655 -384.84655 0.21098577 0.31663333 0.14560722 0.17071676 -384.84655 0 1346000 -384.84655 -384.84655 -0.08325418 -0.20300307 0.047906474 -0.094665944 -384.84655 0 1346100 -384.84655 -384.84655 -0.055645063 0.024895202 -0.085801361 -0.10602903 -384.84655 0 1346200 -384.84655 -384.84655 -0.0032441717 -0.0087601561 0.00047020304 -0.001442562 -384.84655 0 1346300 -384.84655 -384.84655 -3.7836702e-05 0.00078356425 0.0007980859 -0.0016951603 -384.84655 0 1346392 -384.84655 -384.84655 -6.4418969e-08 -1.9590136e-06 1.9451352e-06 -1.7937853e-07 -384.84655 0 Loop time of 0.982234 on 1 procs for 840 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 = -384.843517892 -384.846551753 -384.846551753 Force two-norm initial, final = 0.591227 2.18341e-09 Force max component initial, final = 0.549305 1.51228e-09 Final line search alpha, max atom move = 1 1.51228e-09 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8286 | 0.8286 | 0.8286 | 0.0 | 84.36 Neigh | 0.032906 | 0.032906 | 0.032906 | 0.0 | 3.35 Comm | 0.029409 | 0.029409 | 0.029409 | 0.0 | 2.99 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.10 Other | | 0.09021 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 57 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346392 -384.7899 -384.7899 185.79041 -166.21443 0.80164683 722.78403 -384.7899 0 1346400 -384.7923 -384.7923 -2.2688558 -205.72466 273.8076 -74.889506 -384.7923 0 1346500 -384.79294 -384.79294 -2.8488942 -2.313164 -2.5199811 -3.7135375 -384.79294 0 1346600 -384.79294 -384.79294 -1.1636539 -1.3505036 -0.15566455 -1.9847934 -384.79294 0 1346700 -384.79294 -384.79294 -0.87528295 -1.6858732 -1.0310675 0.091091908 -384.79294 0 1346800 -384.79294 -384.79294 -0.070784902 -0.013620362 -0.0307727 -0.16796165 -384.79294 0 1346900 -384.79294 -384.79294 -0.12070052 -0.16769409 -0.19872321 0.0043157258 -384.79294 0 1347000 -384.79294 -384.79294 -0.031603007 -0.033148084 -0.019156425 -0.042504511 -384.79294 0 1347100 -384.79294 -384.79294 -0.45381095 -0.52789352 -0.5753844 -0.25815491 -384.79294 0 1347200 -384.79294 -384.79294 -0.014722257 -0.0087215251 -0.0076025645 -0.027842682 -384.79294 0 1347300 -384.79294 -384.79294 2.5176935e-05 1.1277944e-05 -3.8796787e-05 0.00010304965 -384.79294 0 1347400 -384.79294 -384.79294 1.7953329e-07 7.5156899e-07 3.6355246e-07 -5.7652159e-07 -384.79294 0 1347430 -384.79294 -384.79294 -1.0998402e-07 5.3679838e-07 -2.2896823e-07 -6.377822e-07 -384.79294 0 Loop time of 1.18966 on 1 procs for 1038 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 = -384.789897293 -384.792939006 -384.792939006 Force two-norm initial, final = 0.605905 1.15687e-09 Force max component initial, final = 0.557828 4.92115e-10 Final line search alpha, max atom move = 1 4.92115e-10 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0167 | 1.0167 | 1.0167 | 0.0 | 85.46 Neigh | 0.02585 | 0.02585 | 0.02585 | 0.0 | 2.17 Comm | 0.035036 | 0.035036 | 0.035036 | 0.0 | 2.95 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.09 Other | | 0.1107 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347430 -384.73785 -384.73785 184.48999 -171.57709 7.4151978 717.63187 -384.73785 0 1347500 -384.74069 -384.74069 -56.086288 -30.214192 -60.158053 -77.886618 -384.74069 0 1347600 -384.74075 -384.74075 -6.8640665 -12.470982 -11.661516 3.5402988 -384.74075 0 1347700 -384.74076 -384.74076 -4.0088474 -6.7911346 -6.5854262 1.3500185 -384.74076 0 1347800 -384.74076 -384.74076 0.91043362 1.9537028 1.5239427 -0.74634461 -384.74076 0 1347900 -384.74076 -384.74076 -0.12293763 -0.17915966 -0.029406928 -0.16024632 -384.74076 0 1348000 -384.74076 -384.74076 -0.22751141 0.026991472 -0.28421941 -0.42530629 -384.74076 0 1348100 -384.74076 -384.74076 -0.064219251 -0.054294042 -0.022562488 -0.11580122 -384.74076 0 1348200 -384.74076 -384.74076 -0.002322596 0.0045705167 -0.0243734 0.012835095 -384.74076 0 1348300 -384.74076 -384.74076 0.0019310687 0.0027500735 0.00048576658 0.0025573659 -384.74076 0 1348400 -384.74076 -384.74076 0.0025314577 0.0029783014 0.0024757107 0.002140361 -384.74076 0 1348500 -384.74076 -384.74076 -9.8070991e-06 0.00043154431 -0.00019046759 -0.00027049802 -384.74076 0 1348600 -384.74076 -384.74076 -2.20415e-08 -1.3732794e-09 -2.6086353e-08 -3.8664868e-08 -384.74076 0 1348663 -384.74076 -384.74076 -3.9771685e-10 -2.1233626e-09 -1.5571537e-10 1.0859274e-09 -384.74076 0 Loop time of 1.45927 on 1 procs for 1233 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 = -384.737848279 -384.740764639 -384.740764639 Force two-norm initial, final = 0.601621 4.2762e-12 Force max component initial, final = 0.553959 1.63982e-12 Final line search alpha, max atom move = 1 1.63982e-12 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1854 | 1.1854 | 1.1854 | 0.0 | 81.23 Neigh | 0.098189 | 0.098189 | 0.098189 | 0.0 | 6.73 Comm | 0.045872 | 0.045872 | 0.045872 | 0.0 | 3.14 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.02 Modify | 0.0013242 | 0.0013242 | 0.0013242 | 0.0 | 0.09 Other | | 0.1282 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 186 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348663 -384.76457 -384.76457 -116.39016 -35.851355 45.096046 -358.41518 -384.76457 0 1348700 -384.7652 -384.7652 -35.769431 -70.019619 -25.131956 -12.156718 -384.7652 0 1348800 -384.76522 -384.76522 0.76327049 0.46218091 0.58846522 1.2391653 -384.76522 0 1348900 -384.76522 -384.76522 0.54629735 1.2393726 0.48306046 -0.083540983 -384.76522 0 1349000 -384.76522 -384.76522 0.56805397 0.24383768 0.21312665 1.2471976 -384.76522 0 1349100 -384.76523 -384.76523 0.15269948 0.12240914 0.1614496 0.17423969 -384.76523 0 1349154 -384.76523 -384.76523 0.0002965067 -0.0033405317 0.0087478212 -0.0045177694 -384.76523 0 Loop time of 0.539838 on 1 procs for 491 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 = -384.764572817 -384.765225034 -384.765225034 Force two-norm initial, final = 0.292458 9.85433e-06 Force max component initial, final = 0.27673 6.75273e-06 Final line search alpha, max atom move = 1 6.75273e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45207 | 0.45207 | 0.45207 | 0.0 | 83.74 Neigh | 0.022686 | 0.022686 | 0.022686 | 0.0 | 4.20 Comm | 0.01629 | 0.01629 | 0.01629 | 0.0 | 3.02 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.10 Other | | 0.04819 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 1349154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349154 -384.71551 -384.71551 179.42024 -142.89403 20.246271 660.90849 -384.71551 0 1349200 -384.71783 -384.71783 57.18399 -4.477862 114.15171 61.87812 -384.71783 0 1349300 -384.7179 -384.7179 2.0708172 3.2831555 3.7541797 -0.82488352 -384.7179 0 1349400 -384.7179 -384.7179 -0.0090472539 -0.15309555 0.023141667 0.10281212 -384.7179 0 1349500 -384.7179 -384.7179 -0.35317138 -0.12640491 -0.5921788 -0.34093043 -384.7179 0 1349600 -384.7179 -384.7179 0.066908289 0.12120713 0.016626116 0.062891619 -384.7179 0 1349700 -384.7179 -384.7179 0.023023387 0.012253348 0.033129996 0.023686818 -384.7179 0 1349800 -384.7179 -384.7179 0.038761457 0.011229674 0.068958073 0.036096623 -384.7179 0 1349900 -384.7179 -384.7179 -0.00093880346 0.012274131 -0.0026543085 -0.012436233 -384.7179 0 1350000 -384.7179 -384.7179 -0.00098964939 0.0033485634 -0.0035410132 -0.0027764984 -384.7179 0 1350100 -384.7179 -384.7179 -3.6986251e-06 -0.00015694514 0.00018194 -3.6090737e-05 -384.7179 0 1350200 -384.7179 -384.7179 6.4234787e-06 1.1169865e-05 9.8007253e-06 -1.700154e-06 -384.7179 0 1350300 -384.7179 -384.7179 -5.6175427e-09 3.4085498e-09 1.1571154e-08 -3.1832332e-08 -384.7179 0 1350315 -384.7179 -384.7179 1.5907064e-08 4.1280361e-08 -4.9778635e-08 5.6219465e-08 -384.7179 0 Loop time of 1.35021 on 1 procs for 1161 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 = -384.715505283 -384.717900756 -384.717900756 Force two-norm initial, final = 0.55084 6.67268e-11 Force max component initial, final = 0.510216 4.33938e-11 Final line search alpha, max atom move = 1 4.33938e-11 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1461 | 1.1461 | 1.1461 | 0.0 | 84.89 Neigh | 0.037734 | 0.037734 | 0.037734 | 0.0 | 2.79 Comm | 0.040094 | 0.040094 | 0.040094 | 0.0 | 2.97 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.02 Modify | 0.0012708 | 0.0012708 | 0.0012708 | 0.0 | 0.09 Other | | 0.1247 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 70 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 : 1350315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350315 -384.67426 -384.67426 190.862 -78.278168 26.957922 623.90625 -384.67426 0 1350400 -384.67627 -384.67627 10.503308 12.19526 12.928586 6.386079 -384.67627 0 1350500 -384.67628 -384.67628 4.0437066 7.0692271 7.2724268 -2.210534 -384.67628 0 1350600 -384.67628 -384.67628 2.6789599 3.7432492 3.8916806 0.40194974 -384.67628 0 1350700 -384.67628 -384.67628 -0.34349996 -0.71757604 0.25000035 -0.5629242 -384.67628 0 1350800 -384.67628 -384.67628 -0.085305269 -0.1508174 -0.013535463 -0.091562942 -384.67628 0 1350900 -384.67628 -384.67628 -0.0066325778 0.0015306772 -0.018479862 -0.002948549 -384.67628 0 1351000 -384.67628 -384.67628 -0.00032016 -0.00079575136 -0.00060530006 0.0004405714 -384.67628 0 1351100 -384.67628 -384.67628 1.397803e-06 -2.6779681e-05 -1.8345012e-05 4.9318102e-05 -384.67628 0 1351200 -384.67628 -384.67628 5.850753e-08 7.7615292e-08 5.4885007e-08 4.3022292e-08 -384.67628 0 1351216 -384.67628 -384.67628 2.6808061e-09 -1.0194592e-09 3.520008e-09 5.5418695e-09 -384.67628 0 Loop time of 1.05142 on 1 procs for 901 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 = -384.674263907 -384.676282442 -384.676282442 Force two-norm initial, final = 0.5113 1.11617e-11 Force max component initial, final = 0.481748 4.27868e-12 Final line search alpha, max atom move = 1 4.27868e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86992 | 0.86992 | 0.86992 | 0.0 | 82.74 Neigh | 0.054838 | 0.054838 | 0.054838 | 0.0 | 5.22 Comm | 0.032182 | 0.032182 | 0.032182 | 0.0 | 3.06 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.10 Other | | 0.09331 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 99 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351216 -384.64033 -384.64033 180.70954 -27.285688 22.264581 547.14972 -384.64033 0 1351300 -384.64181 -384.64181 -8.9726156 -7.6808048 -7.2784843 -11.958558 -384.64181 0 1351400 -384.64183 -384.64183 -4.4487901 -1.0295066 -0.87473836 -11.442125 -384.64183 0 1351500 -384.64184 -384.64184 -0.98416764 0.21348176 0.21323437 -3.3792191 -384.64184 0 1351600 -384.64184 -384.64184 -0.057571056 0.016223518 0.088170701 -0.27710739 -384.64184 0 1351700 -384.64184 -384.64184 -0.00568257 -0.06752807 -0.028713511 0.07919387 -384.64184 0 1351800 -384.64184 -384.64184 0.0044124754 0.001750914 0.0060322624 0.0054542497 -384.64184 0 1351900 -384.64184 -384.64184 -0.00024700522 -3.0331207e-06 -0.00044600818 -0.00029197435 -384.64184 0 1352000 -384.64184 -384.64184 2.5418823e-09 8.6184679e-08 8.7251512e-08 -1.6581054e-07 -384.64184 0 1352091 -384.64184 -384.64184 5.2955078e-09 1.744251e-08 1.5293265e-09 -3.085313e-09 -384.64184 0 Loop time of 1.06873 on 1 procs for 875 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 = -384.640329808 -384.641837758 -384.641837758 Force two-norm initial, final = 0.444194 1.40747e-11 Force max component initial, final = 0.422578 1.3475e-11 Final line search alpha, max atom move = 1 1.3475e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85364 | 0.85364 | 0.85364 | 0.0 | 79.87 Neigh | 0.087273 | 0.087273 | 0.087273 | 0.0 | 8.17 Comm | 0.034175 | 0.034175 | 0.034175 | 0.0 | 3.20 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.09 Other | | 0.09254 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4516 ave 4516 max 4516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 169 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352091 -384.61408 -384.61408 148.7289 -14.790492 13.083556 447.89365 -384.61408 0 1352100 -384.61485 -384.61485 -85.043255 -115.73899 11.240336 -150.63111 -384.61485 0 1352200 -384.61501 -384.61501 -17.895089 -25.411964 -24.087228 -4.1860746 -384.61501 0 1352300 -384.61502 -384.61502 -4.3962813 -6.6175167 -6.4030047 -0.16832244 -384.61502 0 1352400 -384.61502 -384.61502 -0.86679853 -1.2336396 -1.2071505 -0.15960549 -384.61502 0 1352500 -384.61502 -384.61502 0.002605723 0.035997502 -0.70401671 0.67583638 -384.61502 0 1352600 -384.61502 -384.61502 0.14744162 0.066912103 0.16569147 0.20972129 -384.61502 0 1352646 -384.61502 -384.61502 0.015417449 -0.053724075 0.08672734 0.013249081 -384.61502 0 Loop time of 0.672565 on 1 procs for 555 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 = -384.614075995 -384.615021165 -384.615021165 Force two-norm initial, final = 0.361826 8.1399e-05 Force max component initial, final = 0.345993 6.70094e-05 Final line search alpha, max atom move = 1 6.70094e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52615 | 0.52615 | 0.52615 | 0.0 | 78.23 Neigh | 0.067533 | 0.067533 | 0.067533 | 0.0 | 10.04 Comm | 0.02186 | 0.02186 | 0.02186 | 0.0 | 3.25 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.09 Other | | 0.05628 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 124 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352646 -384.59549 -384.59549 97.652826 -34.969801 1.0512772 326.877 -384.59549 0 1352700 -384.59595 -384.59595 2.7630811 2.6615499 1.5990563 4.028637 -384.59595 0 1352800 -384.59597 -384.59597 -0.23279374 -0.32435163 -0.18752078 -0.1865088 -384.59597 0 1352900 -384.59597 -384.59597 -0.10594808 -0.039594949 0.058234408 -0.33648371 -384.59597 0 1353000 -384.59597 -384.59597 -0.004597628 0.0011046302 -0.0072685692 -0.0076289451 -384.59597 0 1353100 -384.59597 -384.59597 0.0026569888 0.0055670799 0.0043673459 -0.0019634594 -384.59597 0 1353200 -384.59597 -384.59597 -1.8343665e-06 -2.0860653e-06 -2.2674729e-05 1.9257695e-05 -384.59597 0 1353300 -384.59597 -384.59597 3.2415597e-07 -5.1508903e-06 9.7264723e-06 -3.6031141e-06 -384.59597 0 1353400 -384.59597 -384.59597 -3.3288108e-09 3.3574676e-08 1.831532e-09 -4.539264e-08 -384.59597 0 1353414 -384.59597 -384.59597 -3.6510542e-09 -2.1976224e-09 -6.0579476e-09 -2.6975925e-09 -384.59597 0 Loop time of 0.866769 on 1 procs for 768 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 = -384.595487156 -384.595971832 -384.595971832 Force two-norm initial, final = 0.263949 1.49401e-11 Force max component initial, final = 0.252553 4.6812e-12 Final line search alpha, max atom move = 1 4.6812e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7411 | 0.7411 | 0.7411 | 0.0 | 85.50 Neigh | 0.019884 | 0.019884 | 0.019884 | 0.0 | 2.29 Comm | 0.026051 | 0.026051 | 0.026051 | 0.0 | 3.01 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.10 Other | | 0.0787 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 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 : 1353414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353414 -384.58482 -384.58482 59.874989 -33.329907 -1.2177881 214.17266 -384.58482 0 1353500 -384.58499 -384.58499 1.7639797 -1.0546558 -2.5420768 8.8886715 -384.58499 0 1353600 -384.585 -384.585 1.291543 1.041015 1.6837089 1.1499051 -384.585 0 1353700 -384.585 -384.585 -0.12825132 -0.22527799 0.028311825 -0.1877878 -384.585 0 1353800 -384.585 -384.585 -0.014056952 -0.015415999 -0.027607564 0.00085270725 -384.585 0 1353900 -384.585 -384.585 0.00020253713 -0.0012241774 0.0012355557 0.00059623312 -384.585 0 1354000 -384.585 -384.585 8.8648828e-06 2.1003078e-05 -8.3322431e-07 6.4247948e-06 -384.585 0 1354065 -384.585 -384.585 -1.9465881e-06 1.9999422e-05 1.3807969e-06 -2.7219983e-05 -384.585 0 Loop time of 0.732295 on 1 procs for 651 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 = -384.584815225 -384.584997289 -384.584997289 Force two-norm initial, final = 0.172471 2.62289e-08 Force max component initial, final = 0.165496 2.10325e-08 Final line search alpha, max atom move = 1 2.10325e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62612 | 0.62612 | 0.62612 | 0.0 | 85.50 Neigh | 0.016235 | 0.016235 | 0.016235 | 0.0 | 2.22 Comm | 0.021484 | 0.021484 | 0.021484 | 0.0 | 2.93 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.10 Other | | 0.06763 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 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 : 1354065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354065 -384.58244 -384.58244 40.461799 10.964009 3.8145065 106.60688 -384.58244 0 1354100 -384.58247 -384.58247 -9.2183168 -19.237236 -4.2653996 -4.1523149 -384.58247 0 1354200 -384.58247 -384.58247 0.09648644 1.174049 0.10328572 -0.98787545 -384.58247 0 1354300 -384.58247 -384.58247 -0.018142226 -0.0085596425 -0.036830176 -0.0090368605 -384.58247 0 1354400 -384.58247 -384.58247 0.0032726767 0.0019948065 0.0062836918 0.0015395317 -384.58247 0 1354500 -384.58247 -384.58247 6.7270507e-05 0.00042377247 -0.00015906125 -6.2899697e-05 -384.58247 0 1354600 -384.58247 -384.58247 3.6404223e-06 1.6553628e-06 7.3575858e-06 1.9083184e-06 -384.58247 0 1354700 -384.58247 -384.58247 1.8998821e-09 1.5517132e-06 -6.3321769e-07 -9.1279588e-07 -384.58247 0 1354794 -384.58247 -384.58247 2.7245395e-08 -3.3694497e-09 3.6657039e-08 4.8448594e-08 -384.58247 0 Loop time of 0.798678 on 1 procs for 729 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 = -384.582438489 -384.582472662 -384.582472662 Force two-norm initial, final = 0.0843349 4.81861e-11 Force max component initial, final = 0.0823841 3.74398e-11 Final line search alpha, max atom move = 1 3.74398e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69164 | 0.69164 | 0.69164 | 0.0 | 86.60 Neigh | 0.0098279 | 0.0098279 | 0.0098279 | 0.0 | 1.23 Comm | 0.022826 | 0.022826 | 0.022826 | 0.0 | 2.86 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.10 Other | | 0.07345 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 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 : 1354794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354794 -384.58837 -384.58837 20.038018 61.77195 9.5145305 -11.172427 -384.58837 0 1354800 -384.58839 -384.58839 19.845931 27.549463 -30.162751 62.15108 -384.58839 0 1354900 -384.5884 -384.5884 0.97325037 -0.19562111 -0.16035537 3.2757276 -384.5884 0 1355000 -384.5884 -384.5884 -0.06507811 -0.15131999 -0.062638949 0.018724605 -384.5884 0 1355100 -384.5884 -384.5884 -0.31702477 -0.23033419 -1.1962419 0.47550173 -384.5884 0 1355200 -384.5884 -384.5884 -0.020996773 -0.016095613 -0.029097496 -0.017797209 -384.5884 0 1355300 -384.5884 -384.5884 0.011163856 0.0094086151 0.011081674 0.013001278 -384.5884 0 1355400 -384.5884 -384.5884 -0.0022865828 -0.0018863974 -0.00052092792 -0.0044524232 -384.5884 0 1355500 -384.5884 -384.5884 -4.1770832e-05 -5.1272467e-05 -3.4564776e-05 -3.9475251e-05 -384.5884 0 1355600 -384.5884 -384.5884 1.1400194e-08 -9.8111277e-08 -1.4628096e-08 1.4693995e-07 -384.5884 0 1355700 -384.5884 -384.5884 -1.0822025e-08 -2.2296307e-08 -1.2304453e-08 2.1346842e-09 -384.5884 0 1355726 -384.5884 -384.5884 -7.450702e-09 -7.8917615e-09 -8.5412823e-09 -5.9190623e-09 -384.5884 0 Loop time of 1.05151 on 1 procs for 932 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 = -384.588372753 -384.588395981 -384.588395981 Force two-norm initial, final = 0.0523833 1.12046e-11 Force max component initial, final = 0.0477386 6.60106e-12 Final line search alpha, max atom move = 1 6.60106e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91227 | 0.91227 | 0.91227 | 0.0 | 86.76 Neigh | 0.010803 | 0.010803 | 0.010803 | 0.0 | 1.03 Comm | 0.030141 | 0.030141 | 0.030141 | 0.0 | 2.87 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.02 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.10 Other | | 0.09708 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 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 : 1355726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355726 -384.60215 -384.60215 -24.196764 68.745718 9.5767542 -150.91276 -384.60215 0 1355800 -384.60233 -384.60233 7.7823865 3.0053491 3.2747573 17.067053 -384.60233 0 1355900 -384.60233 -384.60233 1.8059183 -0.31909562 -0.08211099 5.8189616 -384.60233 0 1356000 -384.60233 -384.60233 0.43053721 -0.15958101 -0.023235933 1.4744286 -384.60233 0 1356100 -384.60233 -384.60233 -0.90793594 -0.9261377 -0.64795897 -1.1497112 -384.60233 0 1356200 -384.60233 -384.60233 0.07026809 0.014377721 0.20031904 -0.003892487 -384.60233 0 1356300 -384.60233 -384.60233 0.083758129 0.20452358 0.01725135 0.02949946 -384.60233 0 1356400 -384.60233 -384.60233 0.026065346 -0.011527369 0.040753862 0.048969545 -384.60233 0 1356500 -384.60233 -384.60233 -0.0074165445 -0.01725062 0.0051568741 -0.010155887 -384.60233 0 1356600 -384.60233 -384.60233 -9.2803441e-05 -8.7912445e-05 -0.00010725445 -8.3243429e-05 -384.60233 0 1356700 -384.60233 -384.60233 -9.9832602e-07 -1.5091645e-06 -7.9885854e-07 -6.86955e-07 -384.60233 0 1356800 -384.60233 -384.60233 -6.9783886e-08 -1.0385489e-07 -2.6901567e-07 1.635189e-07 -384.60233 0 1356856 -384.60233 -384.60233 1.7569667e-09 -6.3307123e-09 4.9090472e-09 6.6925651e-09 -384.60233 0 Loop time of 1.27302 on 1 procs for 1130 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 = -384.602151598 -384.602334506 -384.602334506 Force two-norm initial, final = 0.136894 1.15421e-11 Force max component initial, final = 0.11663 5.17245e-12 Final line search alpha, max atom move = 1 5.17245e-12 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0941 | 1.0941 | 1.0941 | 0.0 | 85.95 Neigh | 0.024153 | 0.024153 | 0.024153 | 0.0 | 1.90 Comm | 0.036773 | 0.036773 | 0.036773 | 0.0 | 2.89 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.0012722 | 0.0012722 | 0.0012722 | 0.0 | 0.10 Other | | 0.1165 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 1356856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356856 -384.62333 -384.62333 -90.740481 34.35925 1.2812765 -307.86197 -384.62333 0 1356900 -384.62387 -384.62387 -19.464336 5.5445816 -21.519134 -42.418457 -384.62387 0 1357000 -384.62389 -384.62389 -8.9075073 -3.5191613 -3.7334354 -19.469925 -384.62389 0 1357100 -384.6239 -384.6239 -1.4410144 -0.11008838 -0.15122847 -4.0617264 -384.6239 0 1357200 -384.6239 -384.6239 -0.40364172 -0.044052663 -0.055061869 -1.1118106 -384.6239 0 1357300 -384.6239 -384.6239 0.051102325 -0.050373088 -0.0062151644 0.20989523 -384.6239 0 1357374 -384.6239 -384.6239 0.082226512 0.13638807 0.022651548 0.08763992 -384.6239 0 Loop time of 0.673761 on 1 procs for 518 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 = -384.623331389 -384.623901916 -384.623901916 Force two-norm initial, final = 0.252284 0.000142732 Force max component initial, final = 0.237913 0.000105382 Final line search alpha, max atom move = 1 0.000105382 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52212 | 0.52212 | 0.52212 | 0.0 | 77.49 Neigh | 0.072622 | 0.072622 | 0.072622 | 0.0 | 10.78 Comm | 0.022145 | 0.022145 | 0.022145 | 0.0 | 3.29 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.09 Other | | 0.05618 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 134 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357374 -384.65206 -384.65206 -152.29378 8.4276652 -12.605885 -452.70311 -384.65206 0 1357400 -384.65307 -384.65307 7.8812788 41.083173 33.740714 -51.180051 -384.65307 0 1357500 -384.65319 -384.65319 -14.322389 -8.3150589 -8.1138428 -26.538265 -384.65319 0 1357600 -384.6532 -384.6532 -3.369126 -0.85879787 -0.84054385 -8.4080362 -384.6532 0 1357700 -384.65321 -384.65321 -0.77082516 0.13673983 0.14211359 -2.5913289 -384.65321 0 1357800 -384.65321 -384.65321 -0.40018065 -0.23815484 -1.1435184 0.18113134 -384.65321 0 1357900 -384.65321 -384.65321 0.019550426 0.023083308 0.027232533 0.0083354362 -384.65321 0 1358000 -384.65321 -384.65321 0.00079067662 0.0018188462 0.0015138102 -0.00096062657 -384.65321 0 1358100 -384.65321 -384.65321 0.00029644771 0.0014572925 0.0012445536 -0.001812503 -384.65321 0 1358200 -384.65321 -384.65321 5.9999668e-06 7.1371804e-06 1.0698736e-06 9.7928462e-06 -384.65321 0 1358300 -384.65321 -384.65321 1.6120647e-07 2.0003168e-07 1.4250128e-07 1.4108644e-07 -384.65321 0 1358345 -384.65321 -384.65321 -6.1411489e-09 -4.9063054e-09 -4.0485589e-09 -9.4685823e-09 -384.65321 0 Loop time of 1.16413 on 1 procs for 971 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 = -384.652061459 -384.653206384 -384.653206384 Force two-norm initial, final = 0.366574 1.21509e-11 Force max component initial, final = 0.349799 7.31675e-12 Final line search alpha, max atom move = 1 7.31675e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95053 | 0.95053 | 0.95053 | 0.0 | 81.65 Neigh | 0.074134 | 0.074134 | 0.074134 | 0.0 | 6.37 Comm | 0.03612 | 0.03612 | 0.03612 | 0.0 | 3.10 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 0.09 Other | | 0.1021 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 146 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358345 -384.68869 -384.68869 -188.3303 24.809464 -23.873785 -565.92658 -384.68869 0 1358400 -384.69034 -384.69034 -23.584844 -23.121166 -21.364483 -26.268882 -384.69034 0 1358500 -384.69039 -384.69039 -19.223882 -12.682461 -12.630082 -32.359103 -384.69039 0 1358600 -384.69042 -384.69042 -5.831268 -2.86102 -2.8194005 -11.813383 -384.69042 0 1358700 -384.69042 -384.69042 4.1871131 5.493858 5.5167075 1.5507737 -384.69042 0 1358800 -384.69042 -384.69042 -0.06753119 -0.013630199 -0.036177188 -0.15278618 -384.69042 0 1358900 -384.69042 -384.69042 -0.0091425789 0.023261214 0.019766758 -0.070455709 -384.69042 0 1359000 -384.69042 -384.69042 -0.00021559213 -0.0017669442 0.0049287078 -0.00380854 -384.69042 0 1359100 -384.69042 -384.69042 -0.00011000985 0.00014434282 -0.00052693023 5.2557843e-05 -384.69042 0 1359200 -384.69042 -384.69042 -4.3028088e-09 -2.4326026e-08 2.6351187e-08 -1.4933588e-08 -384.69042 0 1359249 -384.69042 -384.69042 9.9370773e-09 1.6324161e-08 -2.0405526e-08 3.3892597e-08 -384.69042 0 Loop time of 1.16702 on 1 procs for 904 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 = -384.688691227 -384.690422283 -384.690422283 Force two-norm initial, final = 0.457899 3.52686e-11 Force max component initial, final = 0.437199 2.61858e-11 Final line search alpha, max atom move = 1 2.61858e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8995 | 0.8995 | 0.8995 | 0.0 | 77.08 Neigh | 0.13231 | 0.13231 | 0.13231 | 0.0 | 11.34 Comm | 0.03809 | 0.03809 | 0.03809 | 0.0 | 3.26 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.08 Other | | 0.09599 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 244 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359249 -384.73272 -384.73272 -194.8008 77.222336 -22.886963 -638.73778 -384.73272 0 1359300 -384.73493 -384.73493 9.3636173 18.199101 13.3429 -3.4511491 -384.73493 0 1359400 -384.73501 -384.73501 -10.30801 -7.0398323 -6.8973385 -16.986859 -384.73501 0 1359500 -384.73502 -384.73502 -4.3313948 -2.1465261 -2.0854981 -8.7621603 -384.73502 0 1359600 -384.73502 -384.73502 0.79053259 0.51825254 1.0892409 0.76410434 -384.73502 0 1359700 -384.73502 -384.73502 -0.045409207 -0.33253532 0.048074768 0.14823294 -384.73502 0 1359800 -384.73502 -384.73502 0.014973476 -0.13129996 0.10607577 0.07014462 -384.73502 0 1359900 -384.73502 -384.73502 -0.00092828316 0.029719817 -0.052023071 0.019518404 -384.73502 0 1360000 -384.73502 -384.73502 0.0032553495 -0.003299035 0.0066023647 0.0064627189 -384.73502 0 1360100 -384.73502 -384.73502 -0.00049485801 -0.00070445778 -0.00086606786 8.5951619e-05 -384.73502 0 1360200 -384.73502 -384.73502 -4.6419116e-05 -0.00018463317 -0.00011581183 0.00016118766 -384.73502 0 1360300 -384.73502 -384.73502 1.3406532e-05 -3.5850744e-05 -1.6795879e-05 9.286622e-05 -384.73502 0 1360400 -384.73502 -384.73502 6.7112266e-10 1.6027975e-07 -1.435116e-07 -1.4754781e-08 -384.73502 0 1360500 -384.73502 -384.73502 1.3417791e-09 1.7386143e-08 8.713832e-09 -2.2074638e-08 -384.73502 0 1360541 -384.73502 -384.73502 1.4029536e-08 2.3083081e-09 3.1519551e-08 8.2607486e-09 -384.73502 0 Loop time of 1.56563 on 1 procs for 1292 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 = -384.732718318 -384.735019259 -384.735019259 Force two-norm initial, final = 0.520211 2.53799e-11 Force max component initial, final = 0.493333 2.43381e-11 Final line search alpha, max atom move = 1 2.43381e-11 Iterations, force evaluations = 1292 2584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2831 | 1.2831 | 1.2831 | 0.0 | 81.95 Neigh | 0.094953 | 0.094953 | 0.094953 | 0.0 | 6.06 Comm | 0.048753 | 0.048753 | 0.048753 | 0.0 | 3.11 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.02 Modify | 0.0014732 | 0.0014732 | 0.0014732 | 0.0 | 0.09 Other | | 0.1371 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 188 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360541 -384.78263 -384.78263 -193.01397 123.99297 -18.518305 -684.51659 -384.78263 0 1360600 -384.78517 -384.78517 47.635002 50.244924 20.479689 72.180393 -384.78517 0 1360700 -384.78526 -384.78526 -2.8750217 -8.9862328 -8.661407 9.0225746 -384.78526 0 1360800 -384.78528 -384.78528 -2.8664794 -6.1742438 -6.1302303 3.7050359 -384.78528 0 1360900 -384.78528 -384.78528 0.45888902 0.36989227 0.074200694 0.93257408 -384.78528 0 1361000 -384.78528 -384.78528 0.54132712 0.1613982 0.49164724 0.97093594 -384.78528 0 1361100 -384.78528 -384.78528 0.13090146 0.32841345 0.092410269 -0.028119341 -384.78528 0 1361200 -384.78528 -384.78528 0.082256506 -0.0024126541 0.081535833 0.16764634 -384.78528 0 1361300 -384.78528 -384.78528 0.11901677 0.096119838 0.2241203 0.036810162 -384.78528 0 1361400 -384.78528 -384.78528 0.05152507 -0.024086239 0.074848948 0.1038125 -384.78528 0 1361500 -384.78528 -384.78528 0.020528128 0.056101937 -0.0017347411 0.007217189 -384.78528 0 1361600 -384.78528 -384.78528 0.013773022 0.01577139 0.013953764 0.011593912 -384.78528 0 1361700 -384.78528 -384.78528 1.7802556e-05 0.00025832082 -0.00011939477 -8.5518389e-05 -384.78528 0 1361800 -384.78528 -384.78528 -0.00015924818 -0.00036405671 -2.9955e-05 -8.3732817e-05 -384.78528 0 1361900 -384.78528 -384.78528 7.5639309e-07 9.0961459e-07 6.276367e-07 7.3192799e-07 -384.78528 0 1362000 -384.78528 -384.78528 3.3283678e-07 4.2919505e-07 1.6484883e-07 4.0446648e-07 -384.78528 0 1362062 -384.78528 -384.78528 -3.263029e-08 -3.350576e-08 -2.5592078e-08 -3.8793031e-08 -384.78528 0 Loop time of 1.72122 on 1 procs for 1521 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 = -384.782633867 -384.78528453 -384.78528453 Force two-norm initial, final = 0.562838 4.8856e-11 Force max component initial, final = 0.528557 2.99602e-11 Final line search alpha, max atom move = 1 2.99602e-11 Iterations, force evaluations = 1521 3042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3957 | 1.3957 | 1.3957 | 0.0 | 81.09 Neigh | 0.12646 | 0.12646 | 0.12646 | 0.0 | 7.35 Comm | 0.053504 | 0.053504 | 0.053504 | 0.0 | 3.11 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.02 Modify | 0.0015149 | 0.0015149 | 0.0015149 | 0.0 | 0.09 Other | | 0.1438 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 260 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362062 -384.83583 -384.83583 -184.16315 146.93143 -11.758831 -687.66204 -384.83583 0 1362100 -384.8385 -384.8385 -68.343813 -71.65641 -75.103623 -58.271406 -384.8385 0 1362200 -384.83865 -384.83865 0.66499622 0.30777289 -2.6158241 4.3030399 -384.83865 0 1362300 -384.83865 -384.83865 1.0373751 0.94838215 1.367529 0.79621421 -384.83865 0 1362400 -384.83865 -384.83865 0.1698135 0.28118513 0.10805548 0.12019989 -384.83865 0 1362500 -384.83865 -384.83865 0.050691717 0.058898628 -0.0205226 0.11369912 -384.83865 0 1362600 -384.83865 -384.83865 0.016601022 0.016483317 0.0044324401 0.028887311 -384.83865 0 1362700 -384.83865 -384.83865 0.00060526234 0.00060249381 0.00079584082 0.0004174524 -384.83865 0 1362702 -384.83865 -384.83865 0.0035797612 0.0040665016 -0.0010338932 0.0077066751 -384.83865 0 Loop time of 0.738881 on 1 procs for 640 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 = -384.835828859 -384.838650011 -384.838650011 Force two-norm initial, final = 0.569395 6.94398e-06 Force max component initial, final = 0.53086 5.95071e-06 Final line search alpha, max atom move = 1 5.95071e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60479 | 0.60479 | 0.60479 | 0.0 | 81.85 Neigh | 0.047458 | 0.047458 | 0.047458 | 0.0 | 6.42 Comm | 0.022678 | 0.022678 | 0.022678 | 0.0 | 3.07 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.09 Other | | 0.06314 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362702 -384.88919 -384.88919 -190.53413 131.46776 -15.334107 -687.73605 -384.88919 0 1362800 -384.892 -384.892 -8.9810355 -12.736884 -7.8146225 -6.3915998 -384.892 0 1362900 -384.89202 -384.89202 0.32994461 1.1072948 -2.150569 2.033108 -384.89202 0 1363000 -384.89202 -384.89202 0.17081495 0.46422117 -0.09772165 0.14594531 -384.89202 0 1363100 -384.89202 -384.89202 0.31355317 0.64482758 -0.021823543 0.31765547 -384.89202 0 1363200 -384.89202 -384.89202 -0.34673878 -0.50480348 -0.1912476 -0.34416528 -384.89202 0 1363300 -384.89202 -384.89202 0.21438662 0.36472867 0.23552563 0.042905572 -384.89202 0 1363348 -384.89202 -384.89202 -0.022604526 -0.0052012931 -0.027545675 -0.035066609 -384.89202 0 Loop time of 0.676548 on 1 procs for 646 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 = -384.889186015 -384.892023101 -384.892023101 Force two-norm initial, final = 0.567345 3.8759e-05 Force max component initial, final = 0.530798 2.70708e-05 Final line search alpha, max atom move = 1 2.70708e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56969 | 0.56969 | 0.56969 | 0.0 | 84.21 Neigh | 0.028281 | 0.028281 | 0.028281 | 0.0 | 4.18 Comm | 0.020507 | 0.020507 | 0.020507 | 0.0 | 3.03 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.09 Other | | 0.05733 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363348 -384.93947 -384.93947 -189.9519 94.05401 -20.297221 -643.61249 -384.93947 0 1363400 -384.94192 -384.94192 -8.8807312 -9.35623 -1.5718614 -15.714102 -384.94192 0 1363500 -384.94197 -384.94197 -0.6701399 -0.86975126 -1.1603738 0.019705355 -384.94197 0 1363600 -384.94197 -384.94197 -1.4971448 -3.1797956 -1.1783899 -0.13324884 -384.94197 0 1363700 -384.94197 -384.94197 -0.1012302 -0.17966172 -0.17065495 0.046626068 -384.94197 0 1363800 -384.94197 -384.94197 -0.010497509 0.01662996 -0.0085617531 -0.039560735 -384.94197 0 1363804 -384.94197 -384.94197 -0.049761572 -0.0074193457 -0.079768251 -0.06209712 -384.94197 0 Loop time of 0.562272 on 1 procs for 456 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 = -384.939467979 -384.941973974 -384.941973974 Force two-norm initial, final = 0.527226 8.05911e-05 Force max component initial, final = 0.49663 6.15392e-05 Final line search alpha, max atom move = 1 6.15392e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46551 | 0.46551 | 0.46551 | 0.0 | 82.79 Neigh | 0.02981 | 0.02981 | 0.02981 | 0.0 | 5.30 Comm | 0.016817 | 0.016817 | 0.016817 | 0.0 | 2.99 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.09 Other | | 0.0495 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 1363804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363804 -384.98271 -384.98271 -175.38678 44.050075 -20.865576 -549.34483 -384.98271 0 1363900 -384.98453 -384.98453 -2.4378239 -8.6048812 -8.8922012 10.183611 -384.98453 0 1364000 -384.98455 -384.98455 -0.45730577 -0.43037646 0.22944346 -1.1709843 -384.98455 0 1364100 -384.98455 -384.98455 0.10794198 0.10442983 0.11569445 0.10370165 -384.98455 0 1364200 -384.98455 -384.98455 -0.095874774 -0.036077379 -0.25348941 0.001942468 -384.98455 0 1364300 -384.98455 -384.98455 0.012610058 -0.015091891 0.040828709 0.012093357 -384.98455 0 1364400 -384.98455 -384.98455 -0.0062941527 -0.0098312047 0.0070279675 -0.016079221 -384.98455 0 1364434 -384.98455 -384.98455 -0.0084151884 -0.015544247 -0.003132798 -0.0065685202 -384.98455 0 Loop time of 0.763214 on 1 procs for 630 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 = -384.982713604 -384.98455005 -384.98455005 Force two-norm initial, final = 0.446692 1.44513e-05 Force max component initial, final = 0.423799 1.19871e-05 Final line search alpha, max atom move = 1 1.19871e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63267 | 0.63267 | 0.63267 | 0.0 | 82.90 Neigh | 0.040343 | 0.040343 | 0.040343 | 0.0 | 5.29 Comm | 0.022826 | 0.022826 | 0.022826 | 0.0 | 2.99 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.09 Other | | 0.06656 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 68 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 : 1364434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364434 -385.01457 -385.01457 -139.94122 -9.9648064 -10.820299 -399.03856 -385.01457 0 1364500 -385.01549 -385.01549 11.110543 37.837602 17.7137 -22.219672 -385.01549 0 1364600 -385.01551 -385.01551 0.68645534 1.1558532 0.46868461 0.43482825 -385.01551 0 1364700 -385.01551 -385.01551 2.1309266 3.0604405 1.6380618 1.6942775 -385.01551 0 1364800 -385.01551 -385.01551 0.14041184 0.048841815 0.28608856 0.086305159 -385.01551 0 1364900 -385.01551 -385.01551 -0.84560379 -0.41323266 -0.67476861 -1.4488101 -385.01551 0 1365000 -385.01551 -385.01551 -0.0024194346 -0.071535557 -0.050176981 0.11445423 -385.01551 0 1365100 -385.01551 -385.01551 0.0036635524 -0.0023802425 0.0037025957 0.009668304 -385.01551 0 1365200 -385.01551 -385.01551 -0.00039597512 0.0010200854 -0.0017704209 -0.00043758992 -385.01551 0 1365300 -385.01551 -385.01551 -5.2316541e-07 1.7113806e-06 -2.7231957e-06 -5.5768114e-07 -385.01551 0 1365400 -385.01551 -385.01551 -1.3274701e-06 -1.4567211e-06 -1.4551007e-06 -1.0705885e-06 -385.01551 0 1365500 -385.01551 -385.01551 -2.9787036e-08 -2.621605e-08 -3.4066577e-08 -2.907848e-08 -385.01551 0 1365526 -385.01551 -385.01551 -1.1896224e-08 -1.468934e-08 -1.2965278e-08 -8.0340528e-09 -385.01551 0 Loop time of 1.13527 on 1 procs for 1092 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 = -385.014566984 -385.015514227 -385.015514227 Force two-norm initial, final = 0.323377 1.73675e-11 Force max component initial, final = 0.307783 1.13272e-11 Final line search alpha, max atom move = 1 1.13272e-11 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9709 | 0.9709 | 0.9709 | 0.0 | 85.52 Neigh | 0.033639 | 0.033639 | 0.033639 | 0.0 | 2.96 Comm | 0.03281 | 0.03281 | 0.03281 | 0.0 | 2.89 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.09 Other | | 0.09667 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22458 ave 22458 max 22458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22458 Ave neighs/atom = 193.603 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365526 -385.03119 -385.03119 -84.373382 -65.362701 7.9303695 -195.68781 -385.03119 0 1365600 -385.03142 -385.03142 -4.9895868 1.9470264 -13.48119 -3.434597 -385.03142 0 1365700 -385.03143 -385.03143 -1.5723786 -0.16612969 -2.2326727 -2.3183335 -385.03143 0 1365800 -385.03143 -385.03143 -0.67435048 -0.81993708 -1.0928537 -0.11026065 -385.03143 0 1365900 -385.03143 -385.03143 0.098140254 -0.14272747 0.020277834 0.4168704 -385.03143 0 1365954 -385.03143 -385.03143 -0.0037089058 0.00053362625 0.022956972 -0.034617316 -385.03143 0 Loop time of 0.444363 on 1 procs for 428 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 = -385.031192537 -385.031426449 -385.031426449 Force two-norm initial, final = 0.166738 3.33578e-05 Force max component initial, final = 0.150915 2.66979e-05 Final line search alpha, max atom move = 1 2.66979e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37908 | 0.37908 | 0.37908 | 0.0 | 85.31 Neigh | 0.01384 | 0.01384 | 0.01384 | 0.0 | 3.11 Comm | 0.013036 | 0.013036 | 0.013036 | 0.0 | 2.93 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.09 Other | | 0.03793 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1365954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365954 -385.03092 -385.03092 -19.661721 -118.14653 31.704816 27.456551 -385.03092 0 1366000 -385.03096 -385.03096 -0.72529607 -1.7475351 -0.57847129 0.15011818 -385.03096 0 1366100 -385.03096 -385.03096 1.3076178 -0.24366174 2.6233689 1.5431462 -385.03096 0 1366200 -385.03096 -385.03096 -0.38228169 0.2986567 -1.3399662 -0.10553552 -385.03096 0 1366300 -385.03096 -385.03096 -0.10328836 -0.13330053 -0.11988902 -0.056675534 -385.03096 0 1366400 -385.03096 -385.03096 -0.00017399837 1.8343416e-05 -9.5592844e-05 -0.00044474567 -385.03096 0 1366500 -385.03096 -385.03096 -1.8545762e-07 7.2280534e-06 -1.1339683e-06 -6.650458e-06 -385.03096 0 1366600 -385.03096 -385.03096 1.3474442e-07 1.5439554e-07 1.491309e-07 1.0070681e-07 -385.03096 0 1366654 -385.03096 -385.03096 3.0342202e-08 1.6278505e-08 5.1980307e-08 2.2767795e-08 -385.03096 0 Loop time of 0.716703 on 1 procs for 700 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 = -385.030924006 -385.030960392 -385.030960392 Force two-norm initial, final = 0.0983093 4.65459e-11 Force max component initial, final = 0.0911072 4.00805e-11 Final line search alpha, max atom move = 1 4.00805e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63107 | 0.63107 | 0.63107 | 0.0 | 88.05 Neigh | 0.0020757 | 0.0020757 | 0.0020757 | 0.0 | 0.29 Comm | 0.019761 | 0.019761 | 0.019761 | 0.0 | 2.76 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.10 Other | | 0.06294 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22458 ave 22458 max 22458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22458 Ave neighs/atom = 193.603 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 : 1366654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366654 -385.01507 -385.01507 42.673104 -161.20961 56.303027 232.9259 -385.01507 0 1366700 -385.01542 -385.01542 -1.4173028 -2.8448332 -1.2442395 -0.16283576 -385.01542 0 1366800 -385.01543 -385.01543 -0.89780893 -1.0082383 -0.92289535 -0.76229313 -385.01543 0 1366900 -385.01543 -385.01543 0.39011654 0.14380883 1.0477539 -0.021213107 -385.01543 0 1367000 -385.01543 -385.01543 -0.001077475 -0.012572934 0.010030668 -0.00069015947 -385.01543 0 1367100 -385.01543 -385.01543 0.00010223357 0.00080227673 0.0039151061 -0.0044106821 -385.01543 0 1367200 -385.01543 -385.01543 5.4700535e-07 -2.2191059e-06 -8.3826574e-07 4.6983877e-06 -385.01543 0 1367241 -385.01543 -385.01543 -2.6207544e-07 -2.1622405e-07 -5.0853918e-07 -6.1463107e-08 -385.01543 0 Loop time of 0.59825 on 1 procs for 587 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.015071188 -385.015428227 -385.015428227 Force two-norm initial, final = 0.231321 1.32013e-09 Force max component initial, final = 0.179614 3.92131e-10 Final line search alpha, max atom move = 1 3.92131e-10 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51697 | 0.51697 | 0.51697 | 0.0 | 86.41 Neigh | 0.011856 | 0.011856 | 0.011856 | 0.0 | 1.98 Comm | 0.0172 | 0.0172 | 0.0172 | 0.0 | 2.88 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.09 Other | | 0.05156 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 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 : 1367241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367241 -384.98726 -384.98726 89.607024 -191.8526 79.499954 381.17372 -384.98726 0 1367300 -384.98813 -384.98813 -4.8780946 -8.4244296 11.455217 -17.665071 -384.98813 0 1367400 -384.98814 -384.98814 0.54259936 0.52853313 0.55403727 0.54522768 -384.98814 0 1367500 -384.98814 -384.98814 0.49800854 0.4466316 0.76851426 0.27887976 -384.98814 0 1367600 -384.98814 -384.98814 -0.035178024 -0.032997294 -0.037303225 -0.035233551 -384.98814 0 1367700 -384.98814 -384.98814 0.00099695136 0.0032087548 4.7528563e-05 -0.00026542926 -384.98814 0 1367800 -384.98814 -384.98814 0.00022057592 0.00038813324 0.0010974083 -0.00082381376 -384.98814 0 1367900 -384.98814 -384.98814 3.39403e-06 -3.1616665e-06 1.787998e-05 -4.536223e-06 -384.98814 0 1368000 -384.98814 -384.98814 -1.5157646e-07 -1.9845454e-06 2.4583739e-06 -9.2855788e-07 -384.98814 0 1368097 -384.98814 -384.98814 -2.8427145e-08 -4.7381736e-08 -7.1209504e-09 -3.0778749e-08 -384.98814 0 Loop time of 0.923329 on 1 procs for 856 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 = -384.987264606 -384.988139979 -384.988139979 Force two-norm initial, final = 0.349886 4.40238e-11 Force max component initial, final = 0.293944 3.65512e-11 Final line search alpha, max atom move = 1 3.65512e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79476 | 0.79476 | 0.79476 | 0.0 | 86.08 Neigh | 0.018908 | 0.018908 | 0.018908 | 0.0 | 2.05 Comm | 0.026458 | 0.026458 | 0.026458 | 0.0 | 2.87 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.09 Other | | 0.08216 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 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 : 1368097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368097 -384.95189 -384.95189 114.13266 -209.88002 94.499047 457.77895 -384.95189 0 1368100 -384.95217 -384.95217 185.49261 204.48239 -166.137 518.13242 -384.95217 0 1368200 -384.95317 -384.95317 2.1969686 -13.448327 -1.0355052 21.074738 -384.95317 0 1368300 -384.95317 -384.95317 -0.9518139 -1.2110483 -1.3059368 -0.3384566 -384.95317 0 1368400 -384.95318 -384.95318 -0.060702466 0.34327592 -0.29490754 -0.23047578 -384.95318 0 1368500 -384.95318 -384.95318 0.0018716078 -0.0091189596 -0.003921073 0.018654856 -384.95318 0 1368600 -384.95318 -384.95318 6.820742e-06 5.9105672e-05 9.1079308e-05 -0.00012972275 -384.95318 0 1368700 -384.95318 -384.95318 1.0173716e-07 -5.1286926e-07 4.647722e-07 3.5330854e-07 -384.95318 0 1368800 -384.95318 -384.95318 -2.5405266e-07 -2.2020159e-07 -3.2849955e-07 -2.1345685e-07 -384.95318 0 1368888 -384.95318 -384.95318 -2.5036329e-09 -1.7634978e-09 -3.2880192e-09 -2.4593819e-09 -384.95318 0 Loop time of 0.860864 on 1 procs for 791 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 = -384.951891352 -384.953175077 -384.953175077 Force two-norm initial, final = 0.414645 3.84446e-12 Force max component initial, final = 0.353046 2.53582e-12 Final line search alpha, max atom move = 1 2.53582e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70783 | 0.70783 | 0.70783 | 0.0 | 82.22 Neigh | 0.05443 | 0.05443 | 0.05443 | 0.0 | 6.32 Comm | 0.026275 | 0.026275 | 0.026275 | 0.0 | 3.05 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.09 Other | | 0.0714 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 119 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368888 -384.91306 -384.91306 127.16806 -208.38375 100.52843 489.3595 -384.91306 0 1368900 -384.91432 -384.91432 -7.1228806 -8.510185 -23.218213 10.359756 -384.91432 0 1369000 -384.91452 -384.91452 0.2133531 0.3730753 0.83752932 -0.57054533 -384.91452 0 1369100 -384.91453 -384.91453 0.10597096 0.2084568 0.41518336 -0.30572726 -384.91453 0 1369200 -384.91453 -384.91453 0.025809698 0.033213797 0.0034659008 0.040749395 -384.91453 0 1369300 -384.91453 -384.91453 0.0054437635 -0.00049509262 0.0092253963 0.0076009867 -384.91453 0 1369400 -384.91453 -384.91453 0.00094563865 0.00090949421 0.00080419597 0.0011232258 -384.91453 0 1369500 -384.91453 -384.91453 0.0008435713 0.0017439521 -0.00039308182 0.0011798436 -384.91453 0 1369600 -384.91453 -384.91453 0.00021966868 0.00055609196 0.00043032009 -0.00032740601 -384.91453 0 1369700 -384.91453 -384.91453 -1.2281048e-07 -6.012706e-09 -1.5137758e-07 -2.1104116e-07 -384.91453 0 1369758 -384.91453 -384.91453 3.205747e-09 3.9107404e-09 2.6087524e-09 3.0977484e-09 -384.91453 0 Loop time of 0.894951 on 1 procs for 870 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 = -384.913058537 -384.914525627 -384.914525627 Force two-norm initial, final = 0.439298 5.37978e-12 Force max component initial, final = 0.377446 3.01756e-12 Final line search alpha, max atom move = 1 3.01756e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77643 | 0.77643 | 0.77643 | 0.0 | 86.76 Neigh | 0.015228 | 0.015228 | 0.015228 | 0.0 | 1.70 Comm | 0.025369 | 0.025369 | 0.025369 | 0.0 | 2.83 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.09 Other | | 0.0769 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1369758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369758 -384.87423 -384.87423 140.57019 -170.36132 100.35449 491.71741 -384.87423 0 1369800 -384.8756 -384.8756 14.32021 4.9884417 -25.701467 63.673654 -384.8756 0 1369900 -384.87566 -384.87566 -0.93066966 0.14163195 -0.6596043 -2.2740366 -384.87566 0 1370000 -384.87566 -384.87566 -0.00014629197 -0.047262804 -0.092941412 0.13976534 -384.87566 0 1370100 -384.87566 -384.87566 -0.050063321 -0.050958794 -0.031666875 -0.067564296 -384.87566 0 1370200 -384.87566 -384.87566 0.0017867603 0.0018568593 0.0014254896 0.0020779322 -384.87566 0 1370300 -384.87566 -384.87566 -1.0901575e-05 -4.0049616e-06 -7.1210241e-05 4.2510477e-05 -384.87566 0 1370400 -384.87566 -384.87566 -2.8380629e-06 5.6018282e-06 1.1049646e-06 -1.5220981e-05 -384.87566 0 1370500 -384.87566 -384.87566 -2.4402831e-07 -2.3819544e-07 -2.5299908e-07 -2.4089043e-07 -384.87566 0 1370600 -384.87566 -384.87566 7.5846743e-09 1.7837025e-08 2.3084574e-08 -1.8167577e-08 -384.87566 0 1370601 -384.87566 -384.87566 5.0132991e-10 -3.7414136e-08 3.4603367e-08 4.3147586e-09 -384.87566 0 Loop time of 0.942542 on 1 procs for 843 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 = -384.87423088 -384.875655695 -384.875655695 Force two-norm initial, final = 0.430578 3.96629e-11 Force max component initial, final = 0.379313 2.88717e-11 Final line search alpha, max atom move = 1 2.88717e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79946 | 0.79946 | 0.79946 | 0.0 | 84.82 Neigh | 0.032948 | 0.032948 | 0.032948 | 0.0 | 3.50 Comm | 0.027363 | 0.027363 | 0.027363 | 0.0 | 2.90 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.09 Other | | 0.0817 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1370601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370601 -384.83822 -384.83822 154.06299 -105.34908 92.707303 474.83075 -384.83822 0 1370700 -384.83948 -384.83948 -6.9944052 -17.445143 -5.8353421 2.2972695 -384.83948 0 1370800 -384.83949 -384.83949 -1.6895623 0.44115894 -4.1073301 -1.4025159 -384.83949 0 1370900 -384.83949 -384.83949 0.085971863 0.19083544 -0.0062971915 0.073377337 -384.83949 0 1371000 -384.83949 -384.83949 -0.0044337197 -0.017858181 0.026965275 -0.022408253 -384.83949 0 1371100 -384.83949 -384.83949 -0.0013064213 -0.0050366621 -0.0032079298 0.0043253281 -384.83949 0 1371200 -384.83949 -384.83949 -0.0033855213 -0.0031117843 -0.0028497527 -0.004195027 -384.83949 0 1371300 -384.83949 -384.83949 -6.0000479e-05 -0.00017881877 -0.00014553859 0.00014435592 -384.83949 0 1371400 -384.83949 -384.83949 -8.8612273e-07 -4.3766129e-07 -1.4291571e-06 -7.9154976e-07 -384.83949 0 1371450 -384.83949 -384.83949 3.2014124e-09 -1.0547896e-08 1.0491309e-08 9.6608235e-09 -384.83949 0 Loop time of 1.0044 on 1 procs for 849 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 = -384.838217664 -384.8394925 -384.8394925 Force two-norm initial, final = 0.402016 1.5057e-11 Force max component initial, final = 0.366337 8.14033e-12 Final line search alpha, max atom move = 1 8.14033e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8342 | 0.8342 | 0.8342 | 0.0 | 83.05 Neigh | 0.043138 | 0.043138 | 0.043138 | 0.0 | 4.29 Comm | 0.029014 | 0.029014 | 0.029014 | 0.0 | 2.89 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.09 Other | | 0.09697 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371450 -384.80735 -384.80735 163.40672 -34.873869 83.480131 441.61391 -384.80735 0 1371500 -384.80832 -384.80832 2.1092735 2.573212 -11.417587 15.172196 -384.80832 0 1371600 -384.80835 -384.80835 2.0599565 4.0564813 1.7295812 0.39380699 -384.80835 0 1371700 -384.80835 -384.80835 0.42684193 -0.021369506 0.19060747 1.1112878 -384.80835 0 1371800 -384.80835 -384.80835 0.38818151 0.031674385 0.94360032 0.18926982 -384.80835 0 1371900 -384.80835 -384.80835 -0.0049634519 -0.0046782323 -0.0084127955 -0.0017993279 -384.80835 0 1371958 -384.80835 -384.80835 -0.0073727395 -0.018643285 -0.024317595 0.020842661 -384.80835 0 Loop time of 0.631825 on 1 procs for 508 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 = -384.807352942 -384.808354589 -384.808354589 Force two-norm initial, final = 0.36473 2.88266e-05 Force max component initial, final = 0.340767 1.87674e-05 Final line search alpha, max atom move = 1 1.87674e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52316 | 0.52316 | 0.52316 | 0.0 | 82.80 Neigh | 0.030848 | 0.030848 | 0.030848 | 0.0 | 4.88 Comm | 0.019065 | 0.019065 | 0.019065 | 0.0 | 3.02 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.10 Other | | 0.05802 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 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 : 1371958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371958 -384.78328 -384.78328 154.52506 12.809392 70.812666 379.95312 -384.78328 0 1372000 -384.78393 -384.78393 4.3179946 -5.5790901 0.63312638 17.899948 -384.78393 0 1372100 -384.78395 -384.78395 2.6004188 2.2597324 3.0077723 2.5337518 -384.78395 0 1372200 -384.78395 -384.78395 -0.20443529 -0.37286512 -0.23016693 -0.010273825 -384.78395 0 1372300 -384.78395 -384.78395 -0.20718728 -0.23231993 -0.26820777 -0.12103415 -384.78395 0 1372400 -384.78395 -384.78395 -0.019357838 -0.036240069 0.0038296495 -0.025663094 -384.78395 0 1372500 -384.78395 -384.78395 -0.0061347707 -0.010500888 -0.0085189398 0.00061551616 -384.78395 0 1372600 -384.78395 -384.78395 -9.1135563e-05 2.8454157e-05 -0.00026095071 -4.0910137e-05 -384.78395 0 1372700 -384.78395 -384.78395 -4.468874e-08 1.7495164e-06 -2.228476e-06 3.4489334e-07 -384.78395 0 1372800 -384.78395 -384.78395 -7.7174642e-09 -9.4972806e-09 -4.285422e-09 -9.36969e-09 -384.78395 0 1372850 -384.78395 -384.78395 -2.4396383e-09 -3.8651102e-09 -2.5369853e-09 -9.1681952e-10 -384.78395 0 Loop time of 1.03542 on 1 procs for 892 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 = -384.783282905 -384.783952099 -384.783952099 Force two-norm initial, final = 0.311079 4.72195e-12 Force max component initial, final = 0.293235 2.9835e-12 Final line search alpha, max atom move = 1 2.9835e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89051 | 0.89051 | 0.89051 | 0.0 | 86.00 Neigh | 0.022172 | 0.022172 | 0.022172 | 0.0 | 2.14 Comm | 0.029478 | 0.029478 | 0.029478 | 0.0 | 2.85 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.09 Other | | 0.09213 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 43 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372850 -384.76701 -384.76701 118.70854 24.908328 50.363898 280.8534 -384.76701 0 1372900 -384.76734 -384.76734 -19.119119 -22.237653 -2.5425016 -32.577201 -384.76734 0 1373000 -384.76735 -384.76735 0.41347556 0.24578386 0.0077292957 0.98691354 -384.76735 0 1373100 -384.76735 -384.76735 -0.04006476 -0.036998522 -0.031965118 -0.05123064 -384.76735 0 1373200 -384.76735 -384.76735 -0.026046267 -0.022620369 -0.023525413 -0.031993019 -384.76735 0 1373300 -384.76735 -384.76735 -0.00031756051 -0.0023426101 -0.00025680623 0.0016467348 -384.76735 0 1373400 -384.76735 -384.76735 -0.0018946332 -0.0019229887 -0.0015236459 -0.0022372652 -384.76735 0 1373500 -384.76735 -384.76735 -0.001850774 -0.0012871766 -0.0015337596 -0.0027313859 -384.76735 0 1373600 -384.76735 -384.76735 -2.4483915e-05 -4.3989449e-05 -2.7517449e-05 -1.9448477e-06 -384.76735 0 1373648 -384.76735 -384.76735 3.3085135e-07 3.4980311e-07 3.2601208e-07 3.1673885e-07 -384.76735 0 Loop time of 0.951031 on 1 procs for 798 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 = -384.767013432 -384.767352404 -384.767352404 Force two-norm initial, final = 0.228873 5.03969e-10 Force max component initial, final = 0.216788 2.70044e-10 Final line search alpha, max atom move = 1 2.70044e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82034 | 0.82034 | 0.82034 | 0.0 | 86.26 Neigh | 0.01819 | 0.01819 | 0.01819 | 0.0 | 1.91 Comm | 0.029025 | 0.029025 | 0.029025 | 0.0 | 3.05 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.10 Other | | 0.08239 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 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 : 1373648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373648 -384.75882 -384.75882 73.341593 22.859546 27.599776 169.56546 -384.75882 0 1373700 -384.75892 -384.75892 1.0244188 -1.8901894 -0.039313569 5.0027594 -384.75892 0 1373800 -384.75893 -384.75893 -0.14626901 0.011872968 -0.27350964 -0.17717036 -384.75893 0 1373900 -384.75893 -384.75893 -0.021027362 0.0036006832 -0.010643844 -0.056038924 -384.75893 0 1373912 -384.75893 -384.75893 -0.035831702 0.061686702 -0.092015933 -0.077165873 -384.75893 0 Loop time of 0.334225 on 1 procs for 264 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 = -384.758822704 -384.758925708 -384.758925708 Force two-norm initial, final = 0.136906 0.000106971 Force max component initial, final = 0.130903 7.10424e-05 Final line search alpha, max atom move = 1 7.10424e-05 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27475 | 0.27475 | 0.27475 | 0.0 | 82.20 Neigh | 0.021934 | 0.021934 | 0.021934 | 0.0 | 6.56 Comm | 0.011339 | 0.011339 | 0.011339 | 0.0 | 3.39 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.08 Other | | 0.02587 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373912 -384.75865 -384.75865 25.526076 20.904669 3.8148865 51.858673 -384.75865 0 1374000 -384.75866 -384.75866 -0.03709486 0.34314897 -1.0810295 0.62659594 -384.75866 0 1374100 -384.75866 -384.75866 0.074987185 -0.040317173 -0.0065506802 0.27182941 -384.75866 0 1374200 -384.75866 -384.75866 0.1012974 0.071257051 0.13298881 0.099646331 -384.75866 0 1374300 -384.75866 -384.75866 -0.022561518 -0.01135144 -0.021460201 -0.034872912 -384.75866 0 1374400 -384.75866 -384.75866 -0.00038787394 -0.00043513493 -0.00047094692 -0.00025753998 -384.75866 0 1374500 -384.75866 -384.75866 2.0963667e-08 -2.6403548e-06 3.7393105e-06 -1.0360647e-06 -384.75866 0 1374600 -384.75866 -384.75866 -1.1592649e-09 -1.6674413e-09 4.3694765e-09 -6.17983e-09 -384.75866 0 1374638 -384.75866 -384.75866 6.0560559e-09 8.504787e-09 -2.6885484e-08 3.6548864e-08 -384.75866 0 Loop time of 0.696797 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 = -384.758645183 -384.758659011 -384.758659011 Force two-norm initial, final = 0.0448076 3.6992e-11 Force max component initial, final = 0.0400376 2.82174e-11 Final line search alpha, max atom move = 1 2.82174e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61246 | 0.61246 | 0.61246 | 0.0 | 87.90 Neigh | 0.0029728 | 0.0029728 | 0.0029728 | 0.0 | 0.43 Comm | 0.019654 | 0.019654 | 0.019654 | 0.0 | 2.82 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.10 Other | | 0.0609 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 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 : 1374638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374638 -384.76641 -384.76641 -25.717632 11.451264 -18.238772 -70.365389 -384.76641 0 1374700 -384.7665 -384.7665 1.785362 1.3233919 0.55388155 3.4788124 -384.7665 0 1374800 -384.7665 -384.7665 -0.062825114 -0.064523273 -0.1140119 -0.0099401679 -384.7665 0 1374900 -384.7665 -384.7665 -0.24192087 -0.067179231 -0.16778624 -0.49079715 -384.7665 0 1375000 -384.7665 -384.7665 0.051147545 0.041756825 0.045041058 0.066644752 -384.7665 0 1375100 -384.7665 -384.7665 -0.14985558 -0.19441295 -0.0094009185 -0.24575286 -384.7665 0 1375200 -384.7665 -384.7665 -0.030339855 0.029574858 -0.075367988 -0.045226435 -384.7665 0 1375300 -384.7665 -384.7665 -0.042318758 -0.037637303 -0.077034714 -0.012284258 -384.7665 0 1375400 -384.7665 -384.7665 -0.0060445568 0.0070518256 -0.00084880808 -0.024336688 -384.7665 0 1375500 -384.7665 -384.7665 1.1354268e-05 0.00015479944 -3.1883784e-05 -8.8852854e-05 -384.7665 0 1375600 -384.7665 -384.7665 2.8580766e-06 1.0251145e-05 6.0859835e-06 -7.7628982e-06 -384.7665 0 1375700 -384.7665 -384.7665 -3.2184013e-06 -3.1825412e-06 -3.3578155e-06 -3.1148472e-06 -384.7665 0 1375773 -384.7665 -384.7665 5.1975557e-10 2.8948263e-08 -1.5817499e-09 -2.5807246e-08 -384.7665 0 Loop time of 1.15778 on 1 procs for 1135 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 = -384.766414704 -384.766500997 -384.766500997 Force two-norm initial, final = 0.0669103 3.27209e-11 Force max component initial, final = 0.0543271 2.23492e-11 Final line search alpha, max atom move = 1 2.23492e-11 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0093 | 1.0093 | 1.0093 | 0.0 | 87.18 Neigh | 0.011573 | 0.011573 | 0.011573 | 0.0 | 1.00 Comm | 0.032765 | 0.032765 | 0.032765 | 0.0 | 2.83 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 0.09 Other | | 0.1028 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 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 : 1375773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375773 -384.78197 -384.78197 -75.153857 -1.879112 -36.311094 -187.27137 -384.78197 0 1375800 -384.78227 -384.78227 15.072242 23.410981 -2.208236 24.013983 -384.78227 0 1375900 -384.78228 -384.78228 -0.36393611 -2.5872363 -1.7847951 3.2802231 -384.78228 0 1376000 -384.78228 -384.78228 0.20415438 0.33917794 0.17571961 0.097565607 -384.78228 0 1376100 -384.78228 -384.78228 0.26864959 0.25313629 0.017419151 0.53539334 -384.78228 0 1376200 -384.78228 -384.78228 0.021503963 0.055123248 -0.029082159 0.038470799 -384.78228 0 1376300 -384.78228 -384.78228 -0.0010041443 -0.00054931846 -0.0010855726 -0.0013775418 -384.78228 0 1376400 -384.78228 -384.78228 -2.0805438e-06 4.1840745e-05 -2.3621202e-05 -2.4461174e-05 -384.78228 0 1376492 -384.78228 -384.78228 -1.321545e-07 -9.9728095e-08 -1.4603769e-07 -1.5069771e-07 -384.78228 0 Loop time of 0.719886 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 = energy tolerance Energy initial, next-to-last, final = -384.781971071 -384.782282326 -384.782282326 Force two-norm initial, final = 0.15985 3.03082e-10 Force max component initial, final = 0.144582 1.16346e-10 Final line search alpha, max atom move = 1 1.16346e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62312 | 0.62312 | 0.62312 | 0.0 | 86.56 Neigh | 0.012203 | 0.012203 | 0.012203 | 0.0 | 1.70 Comm | 0.020719 | 0.020719 | 0.020719 | 0.0 | 2.88 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.10 Other | | 0.06302 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 1376492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376492 -384.80481 -384.80481 -113.13245 8.4244907 -50.326379 -297.49547 -384.80481 0 1376500 -384.8053 -384.8053 38.731594 101.52913 -1.2197681 15.885422 -384.8053 0 1376600 -384.80545 -384.80545 -1.0478728 1.6701651 1.0856551 -5.8994386 -384.80545 0 1376700 -384.80545 -384.80545 0.095817983 0.62701731 -0.027162881 -0.31240048 -384.80545 0 1376800 -384.80545 -384.80545 0.47001159 1.0125957 0.29825016 0.099188953 -384.80545 0 1376900 -384.80545 -384.80545 0.52018921 0.68561579 0.1212982 0.75365365 -384.80545 0 1377000 -384.80545 -384.80545 0.025870725 0.040223935 0.036250694 0.0011375469 -384.80545 0 1377100 -384.80545 -384.80545 0.03494239 0.015462661 0.036014142 0.053350367 -384.80545 0 1377200 -384.80545 -384.80545 0.0023246456 -0.00052053338 0.0069989755 0.00049549463 -384.80545 0 1377300 -384.80545 -384.80545 -8.9936645e-05 0.00015892227 -0.00018010859 -0.00024862361 -384.80545 0 1377400 -384.80545 -384.80545 -7.4904292e-09 1.1903274e-07 5.5692306e-08 -1.9719633e-07 -384.80545 0 1377488 -384.80545 -384.80545 -3.8944531e-09 -3.9802247e-09 -2.2267091e-09 -5.4764256e-09 -384.80545 0 Loop time of 1.22778 on 1 procs for 996 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 = -384.804810434 -384.805451896 -384.805451896 Force two-norm initial, final = 0.248834 7.53834e-12 Force max component initial, final = 0.229658 4.22778e-12 Final line search alpha, max atom move = 1 4.22778e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0331 | 1.0331 | 1.0331 | 0.0 | 84.14 Neigh | 0.038207 | 0.038207 | 0.038207 | 0.0 | 3.11 Comm | 0.044575 | 0.044575 | 0.044575 | 0.0 | 3.63 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.08 Other | | 0.1107 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377488 -384.83401 -384.83401 -129.21 50.610504 -60.832939 -377.40756 -384.83401 0 1377500 -384.83484 -384.83484 -94.442479 -143.87522 -103.15012 -36.302096 -384.83484 0 1377600 -384.83498 -384.83498 8.5562281 9.1979836 -0.97564805 17.446349 -384.83498 0 1377700 -384.83499 -384.83499 0.42595766 0.6456302 0.49304876 0.13919402 -384.83499 0 1377800 -384.83499 -384.83499 0.10581994 0.031684497 -0.050517559 0.33629288 -384.83499 0 1377900 -384.83499 -384.83499 -0.40787771 -1.0570073 0.28766143 -0.45428728 -384.83499 0 1378000 -384.83499 -384.83499 -0.091600685 -0.1172553 -0.16632015 0.0087733919 -384.83499 0 1378100 -384.83499 -384.83499 -0.10372633 0.0094120587 -0.11180934 -0.2087817 -384.83499 0 1378200 -384.83499 -384.83499 0.00069836549 0.048186773 0.031719361 -0.077811038 -384.83499 0 1378285 -384.83499 -384.83499 0.01157005 0.0058575756 0.033681148 -0.0048285721 -384.83499 0 Loop time of 1.36001 on 1 procs for 797 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 = -384.83401311 -384.834985884 -384.834985884 Force two-norm initial, final = 0.315792 2.72584e-05 Force max component initial, final = 0.291307 2.59934e-05 Final line search alpha, max atom move = 1 2.59934e-05 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1886 | 1.1886 | 1.1886 | 0.0 | 87.39 Neigh | 0.022973 | 0.022973 | 0.022973 | 0.0 | 1.69 Comm | 0.028213 | 0.028213 | 0.028213 | 0.0 | 2.07 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.07 Other | | 0.1191 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 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 : 1378285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378285 -384.86811 -384.86811 -133.1696 106.05825 -70.949641 -434.61741 -384.86811 0 1378300 -384.86922 -384.86922 55.539914 -44.389534 28.217987 182.79129 -384.86922 0 1378400 -384.86938 -384.86938 -2.5346602 1.0928506 -5.3526916 -3.3441394 -384.86938 0 1378500 -384.86939 -384.86939 -0.4723659 -0.54913868 -0.27049274 -0.59746627 -384.86939 0 1378600 -384.86939 -384.86939 0.052977389 -0.0042143476 0.11156298 0.051583539 -384.86939 0 1378700 -384.86939 -384.86939 0.022670968 0.019538041 0.021637742 0.026837119 -384.86939 0 1378800 -384.86939 -384.86939 0.00026911102 0.00039117921 0.00018071056 0.0002354433 -384.86939 0 1378900 -384.86939 -384.86939 1.6408496e-05 1.5898357e-05 2.6830071e-05 6.4970609e-06 -384.86939 0 1379000 -384.86939 -384.86939 1.3159677e-08 2.1053358e-07 -2.1066094e-07 3.9606395e-08 -384.86939 0 1379100 -384.86939 -384.86939 3.0109457e-09 -7.2165423e-09 1.6179955e-08 6.94238e-11 -384.86939 0 1379105 -384.86939 -384.86939 -2.3062712e-09 -5.8032343e-09 -1.2459263e-09 1.3034705e-10 -384.86939 0 Loop time of 1.25972 on 1 procs for 820 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 = -384.868109628 -384.869385355 -384.869385355 Force two-norm initial, final = 0.369062 5.38819e-12 Force max component initial, final = 0.335416 4.47724e-12 Final line search alpha, max atom move = 1 4.47724e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1079 | 1.1079 | 1.1079 | 0.0 | 87.95 Neigh | 0.035524 | 0.035524 | 0.035524 | 0.0 | 2.82 Comm | 0.028553 | 0.028553 | 0.028553 | 0.0 | 2.27 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.08 Other | | 0.08662 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 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 : 1379105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379105 -384.90513 -384.90513 -129.95621 153.94388 -78.473994 -465.33852 -384.90513 0 1379200 -384.90658 -384.90658 10.905854 11.261179 14.133255 7.3231284 -384.90658 0 1379300 -384.9066 -384.9066 -0.61121595 -0.22390817 -0.33268043 -1.2770592 -384.9066 0 1379400 -384.9066 -384.9066 0.33414519 0.30796136 0.3810519 0.3134223 -384.9066 0 1379500 -384.9066 -384.9066 0.0005448412 -0.94246965 0.80504952 0.13905465 -384.9066 0 1379600 -384.9066 -384.9066 -0.014539089 -0.05503498 -0.029659295 0.041077007 -384.9066 0 1379700 -384.9066 -384.9066 -0.0047223314 0.0053214754 0.016622307 -0.036110777 -384.9066 0 1379800 -384.9066 -384.9066 0.0015139446 -0.0041302418 0.00062214205 0.0080499334 -384.9066 0 1379900 -384.9066 -384.9066 0.000415916 0.00040762652 0.00041976843 0.00042035304 -384.9066 0 1380000 -384.9066 -384.9066 -4.5594321e-06 1.1463677e-05 -4.5698037e-07 -2.4684992e-05 -384.9066 0 1380072 -384.9066 -384.9066 1.4821685e-08 -1.6317446e-07 -1.1323596e-08 2.1896311e-07 -384.9066 0 Loop time of 0.99055 on 1 procs for 967 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 = -384.905125657 -384.906596836 -384.906596836 Force two-norm initial, final = 0.402696 2.82518e-10 Force max component initial, final = 0.359065 1.68984e-10 Final line search alpha, max atom move = 1 1.68984e-10 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83031 | 0.83031 | 0.83031 | 0.0 | 83.82 Neigh | 0.044498 | 0.044498 | 0.044498 | 0.0 | 4.49 Comm | 0.029681 | 0.029681 | 0.029681 | 0.0 | 3.00 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.09 Other | | 0.08494 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380072 -384.94223 -384.94223 -122.17071 178.92432 -84.084972 -461.35147 -384.94223 0 1380100 -384.94353 -384.94353 46.852817 38.507973 70.253836 31.796641 -384.94353 0 1380200 -384.94364 -384.94364 2.1417891 -7.977878 0.64223677 13.761009 -384.94364 0 1380300 -384.94364 -384.94364 -1.431292 -3.2500128 -0.34884371 -0.69501933 -384.94364 0 1380400 -384.94364 -384.94364 0.0042621263 -0.016838697 0.025838047 0.003787029 -384.94364 0 1380500 -384.94364 -384.94364 -0.00019814812 0.00060607165 -0.00062444028 -0.00057607572 -384.94364 0 1380600 -384.94364 -384.94364 -2.7257296e-05 6.5426225e-05 4.2047526e-05 -0.00018924564 -384.94364 0 1380700 -384.94364 -384.94364 -3.7051651e-06 -3.2188886e-06 -3.4706455e-06 -4.4259612e-06 -384.94364 0 1380728 -384.94364 -384.94364 -1.7835684e-07 7.7930706e-07 -1.3753961e-06 6.1018557e-08 -384.94364 0 Loop time of 0.694073 on 1 procs for 656 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 = -384.942234541 -384.943641632 -384.943641632 Force two-norm initial, final = 0.405599 1.40349e-09 Force max component initial, final = 0.35593 1.06102e-09 Final line search alpha, max atom move = 1 1.06102e-09 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5827 | 0.5827 | 0.5827 | 0.0 | 83.95 Neigh | 0.020242 | 0.020242 | 0.020242 | 0.0 | 2.92 Comm | 0.019958 | 0.019958 | 0.019958 | 0.0 | 2.88 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.09 Other | | 0.07043 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380728 -384.97548 -384.97548 -100.20458 189.93199 -80.524342 -410.0214 -384.97548 0 1380800 -384.97658 -384.97658 -8.4293022 -10.561539 9.9281189 -24.654487 -384.97658 0 1380900 -384.9766 -384.9766 2.1773272 0.53672956 0.43103184 5.5642201 -384.9766 0 1381000 -384.9766 -384.9766 0.48433737 0.61485742 0.65462846 0.18352622 -384.9766 0 1381100 -384.9766 -384.9766 -0.084733217 -0.027246452 -0.17665431 -0.050298888 -384.9766 0 1381200 -384.9766 -384.9766 0.024068641 0.061307173 0.026625946 -0.015727195 -384.9766 0 1381300 -384.9766 -384.9766 -0.0013193122 -0.0015914569 -0.001184824 -0.0011816558 -384.9766 0 1381400 -384.9766 -384.9766 3.3901211e-05 3.3064227e-05 2.6532929e-05 4.2106478e-05 -384.9766 0 1381500 -384.9766 -384.9766 -9.4800687e-10 2.787646e-08 -1.5147169e-08 -1.5573312e-08 -384.9766 0 1381532 -384.9766 -384.9766 -1.0112024e-08 -8.3265866e-09 -1.476642e-08 -7.2430667e-09 -384.9766 0 Loop time of 0.826333 on 1 procs for 804 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 = -384.975480607 -384.976602174 -384.976602174 Force two-norm initial, final = 0.36955 1.49354e-11 Force max component initial, final = 0.316281 1.13899e-11 Final line search alpha, max atom move = 1 1.13899e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68794 | 0.68794 | 0.68794 | 0.0 | 83.25 Neigh | 0.041544 | 0.041544 | 0.041544 | 0.0 | 5.03 Comm | 0.02504 | 0.02504 | 0.02504 | 0.0 | 3.03 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.09 Other | | 0.0709 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381532 -385.00034 -385.00034 -60.078258 184.46137 -70.720045 -293.9761 -385.00034 0 1381600 -385.00091 -385.00091 -1.3998957 -1.7168642 -2.2801292 -0.20269364 -385.00091 0 1381700 -385.00091 -385.00091 -1.8105045 0.36934664 -3.4200503 -2.3808098 -385.00091 0 1381800 -385.00091 -385.00091 0.08497161 0.17971491 0.10983192 -0.034632002 -385.00091 0 1381900 -385.00091 -385.00091 0.16182585 0.050880023 -0.34131363 0.77591116 -385.00091 0 1382000 -385.00091 -385.00091 -0.011497823 -0.0022149308 0.0092472772 -0.041525814 -385.00091 0 1382100 -385.00091 -385.00091 0.00189931 0.0014474376 0.0016270188 0.0026234735 -385.00091 0 1382200 -385.00091 -385.00091 -1.805578e-05 5.0782219e-06 -0.00015570957 9.6464004e-05 -385.00091 0 1382299 -385.00091 -385.00091 -4.5278251e-09 5.2699779e-08 2.2186029e-08 -8.8469283e-08 -385.00091 0 Loop time of 0.890772 on 1 procs for 767 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.000341246 -385.000913087 -385.000913087 Force two-norm initial, final = 0.283314 8.45656e-11 Force max component initial, final = 0.226736 6.82454e-11 Final line search alpha, max atom move = 1 6.82454e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74045 | 0.74045 | 0.74045 | 0.0 | 83.12 Neigh | 0.010787 | 0.010787 | 0.010787 | 0.0 | 1.21 Comm | 0.037894 | 0.037894 | 0.037894 | 0.0 | 4.25 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.08 Other | | 0.1008 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 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 : 1382299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382299 -385.01225 -385.01225 -11.978291 155.46307 -58.130182 -133.26776 -385.01225 0 1382300 -385.01227 -385.01227 32.689241 30.144464 13.593151 54.330109 -385.01227 0 1382400 -385.01239 -385.01239 -0.56332392 1.27618 -1.0201617 -1.94599 -385.01239 0 1382500 -385.01239 -385.01239 0.86576307 1.4158807 2.3965704 -1.2151619 -385.01239 0 1382600 -385.01239 -385.01239 -0.24680749 0.94133915 -0.42700323 -1.2547584 -385.01239 0 1382700 -385.01239 -385.01239 -0.013497398 -0.02126867 -0.0068002327 -0.012423292 -385.01239 0 1382800 -385.01239 -385.01239 -0.020948983 -0.012617193 -0.033831272 -0.016398483 -385.01239 0 1382900 -385.01239 -385.01239 -0.019763829 -0.021604077 -0.0088069225 -0.028880486 -385.01239 0 1383000 -385.01239 -385.01239 -0.01452985 -0.018409597 -0.017339842 -0.0078401107 -385.01239 0 1383100 -385.01239 -385.01239 -2.9898579e-05 0.0034003754 -0.0042008497 0.00071077857 -385.01239 0 1383200 -385.01239 -385.01239 6.2864045e-05 2.6678209e-05 0.00010263058 5.9283342e-05 -385.01239 0 1383300 -385.01239 -385.01239 -2.6247742e-06 -2.2755879e-06 -5.1095786e-07 -5.0877768e-06 -385.01239 0 1383392 -385.01239 -385.01239 3.1122756e-10 -1.2895087e-08 1.213764e-08 1.6911296e-09 -385.01239 0 Loop time of 1.10964 on 1 procs for 1093 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 = -385.012252851 -385.012387314 -385.012387314 Force two-norm initial, final = 0.167863 3.34759e-11 Force max component initial, final = 0.119896 9.94288e-12 Final line search alpha, max atom move = 1 9.94288e-12 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95794 | 0.95794 | 0.95794 | 0.0 | 86.33 Neigh | 0.018442 | 0.018442 | 0.018442 | 0.0 | 1.66 Comm | 0.032574 | 0.032574 | 0.032574 | 0.0 | 2.94 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.0010846 | 0.0010846 | 0.0010846 | 0.0 | 0.10 Other | | 0.09939 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 1383392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383392 -385.00838 -385.00838 42.181276 106.32681 -44.304643 64.52166 -385.00838 0 1383400 -385.00843 -385.00843 2.7958164 0.82382102 5.4520154 2.1116128 -385.00843 0 1383500 -385.00844 -385.00844 -2.5115276 -3.3979098 -0.44479024 -3.6918827 -385.00844 0 1383600 -385.00844 -385.00844 0.18094531 0.19015973 0.14003383 0.21264237 -385.00844 0 1383700 -385.00844 -385.00844 -0.54114257 -0.32173154 -0.53925608 -0.76244009 -385.00844 0 1383800 -385.00844 -385.00844 0.033043151 0.049705875 0.010977094 0.038446485 -385.00844 0 1383900 -385.00844 -385.00844 0.0011507664 -0.014908555 0.036853563 -0.018492709 -385.00844 0 1384000 -385.00844 -385.00844 -0.018750947 -0.01629916 -0.021557823 -0.018395858 -385.00844 0 1384100 -385.00844 -385.00844 -0.0003329561 4.6323288e-05 -0.00014016717 -0.00090502443 -385.00844 0 1384200 -385.00844 -385.00844 7.7525067e-05 3.9634614e-05 0.00010381067 8.9129919e-05 -385.00844 0 1384300 -385.00844 -385.00844 -1.4812427e-06 1.911629e-06 1.9195841e-06 -8.2749413e-06 -385.00844 0 1384400 -385.00844 -385.00844 3.0185793e-07 2.6523404e-07 -5.6874278e-08 6.9721403e-07 -385.00844 0 1384500 -385.00844 -385.00844 -4.6655476e-10 5.4137784e-09 -2.960124e-09 -3.8533187e-09 -385.00844 0 1384553 -385.00844 -385.00844 -1.2657067e-09 3.8227109e-11 -1.0263413e-09 -2.8090059e-09 -385.00844 0 Loop time of 1.19046 on 1 procs for 1161 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 = -385.008383416 -385.008443977 -385.008443977 Force two-norm initial, final = 0.105015 2.6839e-12 Force max component initial, final = 0.0820004 2.16637e-12 Final line search alpha, max atom move = 1 2.16637e-12 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0408 | 1.0408 | 1.0408 | 0.0 | 87.43 Neigh | 0.0042808 | 0.0042808 | 0.0042808 | 0.0 | 0.36 Comm | 0.034673 | 0.034673 | 0.034673 | 0.0 | 2.91 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.02 Modify | 0.0011458 | 0.0011458 | 0.0011458 | 0.0 | 0.10 Other | | 0.1093 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 1384553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384553 -384.98843 -384.98843 94.81373 44.634821 -30.382546 270.18891 -384.98843 0 1384600 -384.98891 -384.98891 -1.0101234 -0.30641826 -0.16449552 -2.5594563 -384.98891 0 1384700 -384.98892 -384.98892 0.068155802 0.6085449 -0.29486275 -0.10921474 -384.98892 0 1384800 -384.98892 -384.98892 -0.10844336 0.25449179 -0.35088389 -0.22893798 -384.98892 0 1384900 -384.98892 -384.98892 -0.024129988 -0.13578987 0.089982802 -0.026582892 -384.98892 0 1385000 -384.98892 -384.98892 -3.8752733e-06 0.00036760256 -0.00024001433 -0.00013921405 -384.98892 0 1385100 -384.98892 -384.98892 1.6287023e-06 2.4384683e-06 2.8880013e-06 -4.403627e-07 -384.98892 0 1385200 -384.98892 -384.98892 -1.6394717e-07 -5.8201597e-08 -1.2833943e-07 -3.0530049e-07 -384.98892 0 1385221 -384.98892 -384.98892 -3.8264574e-09 -5.1796618e-09 -7.5457056e-09 1.2459953e-09 -384.98892 0 Loop time of 0.704931 on 1 procs for 668 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 = -384.98842953 -384.988923324 -384.988923324 Force two-norm initial, final = 0.225953 1.63768e-11 Force max component initial, final = 0.208382 5.82043e-12 Final line search alpha, max atom move = 1 5.82043e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59693 | 0.59693 | 0.59693 | 0.0 | 84.68 Neigh | 0.023121 | 0.023121 | 0.023121 | 0.0 | 3.28 Comm | 0.021277 | 0.021277 | 0.021277 | 0.0 | 3.02 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.10 Other | | 0.06278 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 1385221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385221 -384.95472 -384.95472 140.64726 -18.073041 -16.027171 456.04198 -384.95472 0 1385300 -384.95603 -384.95603 13.256256 -10.446195 3.9649947 46.249968 -384.95603 0 1385400 -384.95605 -384.95605 1.093266 -0.093220217 2.459375 0.91364316 -384.95605 0 1385500 -384.95605 -384.95605 0.19975351 -0.13130191 0.30569028 0.42487216 -384.95605 0 1385600 -384.95605 -384.95605 -0.11604873 -0.085743689 -0.15247261 -0.1099299 -384.95605 0 1385700 -384.95605 -384.95605 0.005383263 0.0328252 0.00027838598 -0.016953797 -384.95605 0 1385723 -384.95605 -384.95605 0.039696136 0.055287519 0.037193018 0.026607873 -384.95605 0 Loop time of 0.536164 on 1 procs for 502 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 = -384.954723601 -384.956047709 -384.956047709 Force two-norm initial, final = 0.374033 5.61892e-05 Force max component initial, final = 0.351752 4.26559e-05 Final line search alpha, max atom move = 1 4.26559e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44787 | 0.44787 | 0.44787 | 0.0 | 83.53 Neigh | 0.025029 | 0.025029 | 0.025029 | 0.0 | 4.67 Comm | 0.016189 | 0.016189 | 0.016189 | 0.0 | 3.02 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.09 Other | | 0.04647 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 52 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 : 1385723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385723 -384.91132 -384.91132 166.19712 -82.129557 -6.6823444 587.40328 -384.91132 0 1385800 -384.91342 -384.91342 11.614349 15.631486 8.5941317 10.617428 -384.91342 0 1385900 -384.91345 -384.91345 -4.9706041 -2.2528995 -2.6122201 -10.046693 -384.91345 0 1386000 -384.91345 -384.91345 0.075037028 0.13463013 0.29649475 -0.2060138 -384.91345 0 1386100 -384.91345 -384.91345 -0.023751128 -0.01718142 -0.0092219966 -0.044849966 -384.91345 0 1386200 -384.91345 -384.91345 -0.05068961 -0.02540816 -0.036175331 -0.090485338 -384.91345 0 1386216 -384.91345 -384.91345 -0.053877107 -0.058894276 -0.040932468 -0.061804577 -384.91345 0 Loop time of 0.528691 on 1 procs for 493 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 = -384.911323744 -384.9134466 -384.9134466 Force two-norm initial, final = 0.485232 8.16336e-05 Force max component initial, final = 0.453139 4.76683e-05 Final line search alpha, max atom move = 1 4.76683e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42646 | 0.42646 | 0.42646 | 0.0 | 80.66 Neigh | 0.041125 | 0.041125 | 0.041125 | 0.0 | 7.78 Comm | 0.016824 | 0.016824 | 0.016824 | 0.0 | 3.18 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.09 Other | | 0.04372 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386216 -384.86225 -384.86225 174.10614 -138.28282 0.53751491 660.06374 -384.86225 0 1386300 -384.86486 -384.86486 -1.2861085 16.712769 -9.2804592 -11.290636 -384.86486 0 1386400 -384.86488 -384.86488 2.2622645 2.7425476 1.9728184 2.0714277 -384.86488 0 1386500 -384.86488 -384.86488 -0.051784109 0.013893459 8.0493925e-05 -0.16932628 -384.86488 0 1386600 -384.86488 -384.86488 -0.091982104 -0.070858134 -0.1131459 -0.091942284 -384.86488 0 1386700 -384.86488 -384.86488 -0.0070358268 -0.061400866 0.0038470761 0.03644631 -384.86488 0 1386800 -384.86488 -384.86488 0.034792545 0.032934192 0.028295083 0.043148362 -384.86488 0 1386900 -384.86488 -384.86488 0.0030386693 0.0030395365 0.0029763607 0.0031001108 -384.86488 0 1387000 -384.86488 -384.86488 3.5734053e-05 4.1446601e-05 5.2538086e-05 1.3217471e-05 -384.86488 0 1387100 -384.86488 -384.86488 -1.616958e-05 -4.6854666e-05 -1.0607634e-05 8.9535608e-06 -384.86488 0 1387200 -384.86488 -384.86488 2.7875255e-07 3.2167683e-07 6.1964065e-07 -1.0505984e-07 -384.86488 0 1387300 -384.86488 -384.86488 5.9372466e-09 -3.1455046e-08 3.5417239e-08 1.3849547e-08 -384.86488 0 Loop time of 1.12963 on 1 procs for 1084 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 = -384.862248472 -384.864877674 -384.864877674 Force two-norm initial, final = 0.551197 4.31959e-11 Force max component initial, final = 0.509279 2.73309e-11 Final line search alpha, max atom move = 1 2.73309e-11 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95732 | 0.95732 | 0.95732 | 0.0 | 84.75 Neigh | 0.037659 | 0.037659 | 0.037659 | 0.0 | 3.33 Comm | 0.034094 | 0.034094 | 0.034094 | 0.0 | 3.02 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.09 Other | | 0.09929 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 80 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 : 1387300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387300 -384.81097 -384.81097 170.03298 -178.12947 3.4812899 684.7471 -384.81097 0 1387400 -384.81373 -384.81373 -13.37451 -9.4480048 13.066859 -43.742383 -384.81373 0 1387500 -384.81374 -384.81374 1.2294747 1.8451934 0.78287803 1.0603527 -384.81374 0 1387600 -384.81374 -384.81374 0.49852293 0.87601871 -0.88056585 1.5001159 -384.81374 0 1387700 -384.81374 -384.81374 0.010806034 0.011329483 -0.00034589855 0.021434516 -384.81374 0 1387800 -384.81374 -384.81374 0.0012614779 0.0012246084 0.00077641493 0.0017834105 -384.81374 0 1387900 -384.81374 -384.81374 0.00051540026 0.00012504821 0.00054927135 0.00087188122 -384.81374 0 1388000 -384.81374 -384.81374 2.9313262e-05 -1.0380625e-05 3.4428985e-05 6.3891426e-05 -384.81374 0 1388100 -384.81374 -384.81374 2.2330497e-09 -4.9408892e-09 3.6098837e-09 8.0301547e-09 -384.81374 0 1388146 -384.81374 -384.81374 -5.824158e-09 -2.6927681e-08 -9.376019e-09 1.8831227e-08 -384.81374 0 Loop time of 0.871491 on 1 procs for 846 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 = -384.810970598 -384.813743505 -384.813743505 Force two-norm initial, final = 0.577865 2.70074e-11 Force max component initial, final = 0.528423 2.07894e-11 Final line search alpha, max atom move = 1 2.07894e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72969 | 0.72969 | 0.72969 | 0.0 | 83.73 Neigh | 0.038208 | 0.038208 | 0.038208 | 0.0 | 4.38 Comm | 0.02664 | 0.02664 | 0.02664 | 0.0 | 3.06 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.10 Other | | 0.07595 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388146 -384.76048 -384.76048 172.55363 -178.53114 12.641822 683.55022 -384.76048 0 1388200 -384.76304 -384.76304 22.55829 24.414582 -12.973872 56.23416 -384.76304 0 1388300 -384.76315 -384.76315 2.3817915 2.9520072 0.6221393 3.5712279 -384.76315 0 1388400 -384.76315 -384.76315 0.56732458 0.45453313 0.62921783 0.61822277 -384.76315 0 1388500 -384.76315 -384.76315 0.091238513 0.0899302 0.09682185 0.086963488 -384.76315 0 1388600 -384.76315 -384.76315 -0.016658405 -0.00045861072 -0.0091657526 -0.040350852 -384.76315 0 1388700 -384.76315 -384.76315 0.00032643101 -0.0013161925 -4.0670101e-05 0.0023361556 -384.76315 0 1388800 -384.76315 -384.76315 -7.4862514e-05 -4.3533257e-05 -0.00038889298 0.00020783869 -384.76315 0 1388900 -384.76315 -384.76315 -1.5909126e-06 -2.2902245e-06 -5.0168053e-06 2.534292e-06 -384.76315 0 1388967 -384.76315 -384.76315 3.9961393e-09 -6.3542509e-09 1.1457111e-08 6.8855577e-09 -384.76315 0 Loop time of 0.858029 on 1 procs for 821 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 = -384.760483407 -384.763149053 -384.763149053 Force two-norm initial, final = 0.576254 1.94345e-11 Force max component initial, final = 0.527594 8.8445e-12 Final line search alpha, max atom move = 1 8.8445e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71984 | 0.71984 | 0.71984 | 0.0 | 83.90 Neigh | 0.0377 | 0.0377 | 0.0377 | 0.0 | 4.39 Comm | 0.025579 | 0.025579 | 0.025579 | 0.0 | 2.98 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.09 Other | | 0.07395 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 81 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388967 -384.78935 -384.78935 -128.60093 -33.068583 28.730827 -381.46503 -384.78935 0 1389000 -384.79008 -384.79008 25.968526 2.0499579 39.632689 36.222932 -384.79008 0 1389100 -384.79013 -384.79013 5.1342338 4.8112914 1.4764516 9.1149584 -384.79013 0 1389200 -384.79013 -384.79013 0.28974861 1.6533419 -1.2560679 0.47197186 -384.79013 0 1389300 -384.79013 -384.79013 -0.36767421 -0.25317316 -0.11770176 -0.7321477 -384.79013 0 1389400 -384.79013 -384.79013 0.025171502 0.02376115 0.023893502 0.027859855 -384.79013 0 1389500 -384.79013 -384.79013 0.00038426299 0.0046833441 0.00031725649 -0.0038478116 -384.79013 0 1389600 -384.79013 -384.79013 -0.00064245846 -0.0013937253 0.00039863569 -0.00093228575 -384.79013 0 1389700 -384.79013 -384.79013 2.6501317e-06 2.6372346e-06 2.8429339e-06 2.4702267e-06 -384.79013 0 1389774 -384.79013 -384.79013 4.8996388e-08 -1.4937429e-09 -2.1032804e-08 1.6951571e-07 -384.79013 0 Loop time of 0.845653 on 1 procs for 807 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 = -384.789349658 -384.790132552 -384.790132552 Force two-norm initial, final = 0.310181 1.35725e-10 Force max component initial, final = 0.29449 1.30875e-10 Final line search alpha, max atom move = 1 1.30875e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70948 | 0.70948 | 0.70948 | 0.0 | 83.90 Neigh | 0.035656 | 0.035656 | 0.035656 | 0.0 | 4.22 Comm | 0.025836 | 0.025836 | 0.025836 | 0.0 | 3.06 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.09 Other | | 0.07373 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 74 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 : 1389774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389774 -384.74164 -384.74164 169.5665 -148.87384 25.454621 632.11872 -384.74164 0 1389800 -384.74374 -384.74374 95.078429 60.028703 107.6582 117.54838 -384.74374 0 1389900 -384.74388 -384.74388 -12.628192 -23.615715 -5.2978222 -8.9710379 -384.74388 0 1390000 -384.74388 -384.74388 2.2558726 1.4983469 1.7560142 3.5132568 -384.74388 0 1390100 -384.74388 -384.74388 -0.14686841 -0.068144111 -0.28990724 -0.082553887 -384.74388 0 1390200 -384.74388 -384.74388 0.43399946 0.061742643 0.66641201 0.57384373 -384.74388 0 1390300 -384.74388 -384.74388 0.010465348 0.019471164 0.0076580366 0.0042668444 -384.74388 0 1390400 -384.74388 -384.74388 0.0011134185 0.0016646104 0.00035501849 0.0013206266 -384.74388 0 1390500 -384.74388 -384.74388 2.702207e-06 5.0163318e-07 4.1409378e-06 3.4640499e-06 -384.74388 0 1390600 -384.74388 -384.74388 5.6982885e-08 -4.3601936e-07 1.4303193e-08 5.9266482e-07 -384.74388 0 1390645 -384.74388 -384.74388 4.5827812e-09 5.2953323e-09 2.1125765e-09 6.3404347e-09 -384.74388 0 Loop time of 0.876298 on 1 procs for 871 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 = -384.741641258 -384.743884365 -384.743884365 Force two-norm initial, final = 0.529476 8.24344e-12 Force max component initial, final = 0.48792 4.89328e-12 Final line search alpha, max atom move = 1 4.89328e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73662 | 0.73662 | 0.73662 | 0.0 | 84.06 Neigh | 0.035773 | 0.035773 | 0.035773 | 0.0 | 4.08 Comm | 0.026595 | 0.026595 | 0.026595 | 0.0 | 3.03 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.09 Other | | 0.07635 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390645 -384.70086 -384.70086 182.52408 -83.352357 29.721256 601.20335 -384.70086 0 1390700 -384.70271 -384.70271 -1.449007 -5.2291684 -4.3145911 5.1967385 -384.70271 0 1390800 -384.70274 -384.70274 -1.214099 2.9092314 -8.6357945 2.0842662 -384.70274 0 1390900 -384.70274 -384.70274 0.08551427 0.020854766 -0.16046425 0.39615229 -384.70274 0 1391000 -384.70274 -384.70274 -0.010972284 0.0066099345 0.012972914 -0.0524997 -384.70274 0 1391100 -384.70274 -384.70274 0.13188137 0.06164187 0.16744973 0.16655251 -384.70274 0 1391180 -384.70274 -384.70274 0.034041086 0.015516496 0.077096679 0.0095100825 -384.70274 0 Loop time of 0.608782 on 1 procs for 535 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 = -384.700858772 -384.702743841 -384.702743841 Force two-norm initial, final = 0.493994 7.51086e-05 Force max component initial, final = 0.46415 5.95332e-05 Final line search alpha, max atom move = 1 5.95332e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49727 | 0.49727 | 0.49727 | 0.0 | 81.68 Neigh | 0.038439 | 0.038439 | 0.038439 | 0.0 | 6.31 Comm | 0.01984 | 0.01984 | 0.01984 | 0.0 | 3.26 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.10 Other | | 0.05247 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391180 -384.66692 -384.66692 178.0858 -27.225495 25.586937 535.89595 -384.66692 0 1391200 -384.66824 -384.66824 18.903442 12.451202 21.259582 22.999542 -384.66824 0 1391300 -384.66837 -384.66837 10.370029 4.6018016 4.5104733 21.997812 -384.66837 0 1391400 -384.66838 -384.66838 2.5643379 0.85166357 0.54921393 6.2921363 -384.66838 0 1391500 -384.66838 -384.66838 0.76513292 -0.21604121 -0.3461038 2.8575438 -384.66838 0 1391600 -384.66838 -384.66838 0.91362471 0.90850244 0.97947264 0.85289905 -384.66838 0 1391700 -384.66838 -384.66838 0.14070083 0.38134348 0.014262604 0.026496406 -384.66838 0 1391800 -384.66838 -384.66838 0.10564086 0.14451308 -0.01642546 0.18883496 -384.66838 0 1391900 -384.66838 -384.66838 -0.010957991 -0.00069172927 -0.06365356 0.031471318 -384.66838 0 1392000 -384.66838 -384.66838 0.023468097 0.018904517 0.028426088 0.023073686 -384.66838 0 1392100 -384.66838 -384.66838 0.00046765728 0.00045215262 -0.00044118348 0.0013920027 -384.66838 0 1392200 -384.66838 -384.66838 6.4529798e-05 0.00069977239 -7.9129415e-05 -0.00042705358 -384.66838 0 1392300 -384.66838 -384.66838 -2.130516e-05 -1.9809019e-05 -2.0528458e-05 -2.3578003e-05 -384.66838 0 1392400 -384.66838 -384.66838 8.951822e-08 1.154856e-07 7.0037866e-08 8.3031192e-08 -384.66838 0 1392494 -384.66838 -384.66838 -1.931512e-09 -3.6153111e-09 -2.6014609e-09 4.2223598e-10 -384.66838 0 Loop time of 1.37688 on 1 procs for 1314 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 = -384.666923293 -384.668380686 -384.668380686 Force two-norm initial, final = 0.435348 4.56237e-12 Force max component initial, final = 0.413814 2.79247e-12 Final line search alpha, max atom move = 1 2.79247e-12 Iterations, force evaluations = 1314 2628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1666 | 1.1666 | 1.1666 | 0.0 | 84.73 Neigh | 0.045745 | 0.045745 | 0.045745 | 0.0 | 3.32 Comm | 0.041444 | 0.041444 | 0.041444 | 0.0 | 3.01 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.02 Modify | 0.0013947 | 0.0013947 | 0.0013947 | 0.0 | 0.10 Other | | 0.1214 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392494 -384.64064 -384.64064 147.8638 -11.071284 15.172975 439.48971 -384.64064 0 1392500 -384.64126 -384.64126 10.970033 25.707635 -5.196748 12.399212 -384.64126 0 1392600 -384.64156 -384.64156 2.6078286 3.344848 3.3813322 1.0973055 -384.64156 0 1392700 -384.64157 -384.64157 0.42722402 1.5182179 -0.46977522 0.2332294 -384.64157 0 1392800 -384.64157 -384.64157 0.11561663 0.21486294 0.020433708 0.11155326 -384.64157 0 1392900 -384.64157 -384.64157 0.011062087 0.0095648663 -0.0040274936 0.027648889 -384.64157 0 1393000 -384.64157 -384.64157 -0.00043741255 -0.00012846972 -0.00092672704 -0.00025704087 -384.64157 0 1393100 -384.64157 -384.64157 1.2379211e-05 4.6524778e-06 2.5885822e-05 6.599332e-06 -384.64157 0 1393200 -384.64157 -384.64157 3.588906e-06 3.6613387e-06 3.5403002e-06 3.565079e-06 -384.64157 0 1393300 -384.64157 -384.64157 7.9809478e-09 6.8216121e-09 -1.8872834e-08 3.5994065e-08 -384.64157 0 1393312 -384.64157 -384.64157 9.4887189e-10 -1.7679043e-09 3.12624e-09 1.48828e-09 -384.64157 0 Loop time of 0.931709 on 1 procs for 818 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 = -384.640640316 -384.641569748 -384.641569748 Force two-norm initial, final = 0.355111 3.73048e-12 Force max component initial, final = 0.339444 2.41506e-12 Final line search alpha, max atom move = 1 2.41506e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78665 | 0.78665 | 0.78665 | 0.0 | 84.43 Neigh | 0.029969 | 0.029969 | 0.029969 | 0.0 | 3.22 Comm | 0.027933 | 0.027933 | 0.027933 | 0.0 | 3.00 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.10 Other | | 0.08605 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393312 -384.62212 -384.62212 102.20113 -26.826244 6.6367261 326.79291 -384.62212 0 1393400 -384.62258 -384.62258 2.61078 3.3552054 6.8199749 -2.3428405 -384.62258 0 1393500 -384.62258 -384.62258 3.0270984 4.488224 4.7616325 -0.16856125 -384.62258 0 1393600 -384.62259 -384.62259 1.1497148 1.5965349 1.569469 0.28314036 -384.62259 0 1393700 -384.62259 -384.62259 0.70518494 1.2139979 0.14439845 0.75715848 -384.62259 0 1393800 -384.62259 -384.62259 -0.01352312 -0.021654238 -0.011333533 -0.0075815898 -384.62259 0 1393838 -384.62259 -384.62259 -0.021228796 -0.026464964 -0.042486283 0.005264858 -384.62259 0 Loop time of 0.573043 on 1 procs for 526 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 = -384.622120225 -384.622585383 -384.622585383 Force two-norm initial, final = 0.263175 3.94401e-05 Force max component initial, final = 0.252444 3.28249e-05 Final line search alpha, max atom move = 1 3.28249e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47327 | 0.47327 | 0.47327 | 0.0 | 82.59 Neigh | 0.03218 | 0.03218 | 0.03218 | 0.0 | 5.62 Comm | 0.018173 | 0.018173 | 0.018173 | 0.0 | 3.17 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.09 Other | | 0.04882 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393838 -384.61156 -384.61156 60.957167 -28.337228 1.6216531 209.58708 -384.61156 0 1393900 -384.61172 -384.61172 1.6590577 -2.3204408 -0.89788215 8.195496 -384.61172 0 1394000 -384.61173 -384.61173 -0.07299209 -0.0024762959 -0.12112638 -0.095373599 -384.61173 0 1394100 -384.61173 -384.61173 0.17497119 0.56308519 -0.30822187 0.27005027 -384.61173 0 1394200 -384.61173 -384.61173 0.10717893 0.15085385 -0.0082671026 0.17895004 -384.61173 0 1394300 -384.61173 -384.61173 0.06324568 0.073414792 0.089850328 0.02647192 -384.61173 0 1394400 -384.61173 -384.61173 0.19293188 0.16828946 0.075861915 0.33464425 -384.61173 0 1394500 -384.61173 -384.61173 0.034521565 0.025885254 0.027872058 0.049807384 -384.61173 0 1394600 -384.61173 -384.61173 0.0039097285 0.0036290774 -0.0033471431 0.011447251 -384.61173 0 1394622 -384.61173 -384.61173 0.012647311 0.011606752 0.024019186 0.0023159956 -384.61173 0 Loop time of 0.804799 on 1 procs for 784 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 = -384.611557081 -384.611732368 -384.611732368 Force two-norm initial, final = 0.168125 2.32378e-05 Force max component initial, final = 0.161923 1.85585e-05 Final line search alpha, max atom move = 1 1.85585e-05 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69126 | 0.69126 | 0.69126 | 0.0 | 85.89 Neigh | 0.016711 | 0.016711 | 0.016711 | 0.0 | 2.08 Comm | 0.023255 | 0.023255 | 0.023255 | 0.0 | 2.89 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.10 Other | | 0.07263 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 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 : 1394622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394622 -384.60924 -384.60924 40.634555 14.044272 5.1966147 102.66278 -384.60924 0 1394700 -384.60927 -384.60927 -3.0628745 -1.4543501 -0.79481761 -6.9394558 -384.60927 0 1394800 -384.60927 -384.60927 -1.2793794 0.014537062 0.27746756 -4.1301427 -384.60927 0 1394900 -384.60927 -384.60927 -0.79876332 -0.80634483 -0.7135784 -0.87636672 -384.60927 0 1395000 -384.60927 -384.60927 -0.73106969 -0.50708381 -1.1384384 -0.54768685 -384.60927 0 1395100 -384.60927 -384.60927 -0.38181693 -0.43819232 -0.36021407 -0.3470444 -384.60927 0 1395200 -384.60927 -384.60927 -0.013414118 -0.046914735 -0.019430578 0.026102961 -384.60927 0 1395300 -384.60927 -384.60927 0.01604167 0.0087384947 -0.01350402 0.052890534 -384.60927 0 1395400 -384.60927 -384.60927 0.009650534 0.0074994889 0.01197868 0.0094734328 -384.60927 0 1395500 -384.60927 -384.60927 1.3848728e-05 1.5774547e-05 -5.7586783e-05 8.3358421e-05 -384.60927 0 1395600 -384.60927 -384.60927 1.4529735e-06 1.154256e-06 -7.2667482e-07 3.9313392e-06 -384.60927 0 1395700 -384.60927 -384.60927 1.7599712e-08 2.6823382e-08 1.1665385e-08 1.4310369e-08 -384.60927 0 1395762 -384.60927 -384.60927 7.1532585e-09 -4.8833051e-09 1.6566896e-08 9.7761843e-09 -384.60927 0 Loop time of 1.17144 on 1 procs for 1140 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 = -384.609239467 -384.609270342 -384.609270342 Force two-norm initial, final = 0.0813597 1.56982e-11 Force max component initial, final = 0.0793218 1.28011e-11 Final line search alpha, max atom move = 1 1.28011e-11 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0184 | 1.0184 | 1.0184 | 0.0 | 86.93 Neigh | 0.011862 | 0.011862 | 0.011862 | 0.0 | 1.01 Comm | 0.033476 | 0.033476 | 0.033476 | 0.0 | 2.86 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.001946 | 0.001946 | 0.001946 | 0.0 | 0.17 Other | | 0.1056 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 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 : 1395762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395762 -384.61515 -384.61515 19.345132 60.838885 9.9708202 -12.77431 -384.61515 0 1395800 -384.61517 -384.61517 3.8598079 2.4681104 2.08061 7.0307034 -384.61517 0 1395900 -384.61517 -384.61517 0.6821536 -0.054671556 -0.098337283 2.1994696 -384.61517 0 1396000 -384.61517 -384.61517 0.024182024 0.20418058 -0.5264552 0.3948207 -384.61517 0 1396100 -384.61517 -384.61517 0.47586656 0.20358553 0.45051171 0.77350245 -384.61517 0 1396200 -384.61517 -384.61517 -0.00044927273 -0.0072012432 0.0010584956 0.0047949295 -384.61517 0 1396300 -384.61517 -384.61517 0.021729025 0.016347301 0.027006244 0.021833528 -384.61517 0 1396400 -384.61517 -384.61517 0.0023968643 0.0056179077 -0.0019460302 0.0035187153 -384.61517 0 1396465 -384.61517 -384.61517 -4.0063605e-05 0.0022641158 -0.0027856339 0.00040132723 -384.61517 0 Loop time of 0.705024 on 1 procs for 703 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 = -384.615145642 -384.61517064 -384.61517064 Force two-norm initial, final = 0.0524074 2.82232e-06 Force max component initial, final = 0.0470089 2.15246e-06 Final line search alpha, max atom move = 1 2.15246e-06 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6118 | 0.6118 | 0.6118 | 0.0 | 86.78 Neigh | 0.0096507 | 0.0096507 | 0.0096507 | 0.0 | 1.37 Comm | 0.020294 | 0.020294 | 0.020294 | 0.0 | 2.88 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.09 Other | | 0.0625 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 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 : 1396465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396465 -384.62893 -384.62893 -24.170238 62.180672 8.8860658 -143.57745 -384.62893 0 1396500 -384.6291 -384.6291 3.0948938 10.246148 13.340462 -14.30193 -384.6291 0 1396600 -384.62911 -384.62911 -2.6070621 -0.87638776 -0.68516048 -6.2596381 -384.62911 0 1396700 -384.62911 -384.62911 -0.92316378 0.12986765 0.14834907 -3.0477081 -384.62911 0 1396800 -384.62911 -384.62911 -0.22282303 -0.50219197 -0.54442124 0.37814412 -384.62911 0 1396900 -384.62911 -384.62911 0.10100428 0.12294832 0.39259092 -0.2125264 -384.62911 0 1397000 -384.62911 -384.62911 0.023874823 0.017624881 0.019085495 0.034914092 -384.62911 0 1397100 -384.62911 -384.62911 0.036150342 -0.0026789402 0.04185379 0.069276175 -384.62911 0 1397167 -384.62911 -384.62911 -0.013112078 -0.014682633 0.00064604953 -0.025299652 -384.62911 0 Loop time of 0.73888 on 1 procs for 702 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 = -384.628925492 -384.629109308 -384.629109308 Force two-norm initial, final = 0.129984 2.59998e-05 Force max component initial, final = 0.11094 1.95496e-05 Final line search alpha, max atom move = 1 1.95496e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62488 | 0.62488 | 0.62488 | 0.0 | 84.57 Neigh | 0.027402 | 0.027402 | 0.027402 | 0.0 | 3.71 Comm | 0.021759 | 0.021759 | 0.021759 | 0.0 | 2.94 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.10 Other | | 0.06399 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 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 : 1397167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397167 -384.65026 -384.65026 -91.265002 25.461265 -0.56603318 -298.69024 -384.65026 0 1397200 -384.65079 -384.65079 32.393107 46.422128 24.665081 26.092113 -384.65079 0 1397300 -384.65082 -384.65082 -6.5523765 -9.2528624 -12.224645 1.8203773 -384.65082 0 1397400 -384.65082 -384.65082 0.24594742 0.12227787 0.38627233 0.22929205 -384.65082 0 1397500 -384.65082 -384.65082 -0.0052315376 -0.011596689 0.045560691 -0.049658615 -384.65082 0 1397600 -384.65082 -384.65082 -0.004547734 0.004731514 -0.017077609 -0.0012971072 -384.65082 0 1397700 -384.65082 -384.65082 4.2827699e-05 -9.1845413e-05 -2.6050331e-05 0.00024637884 -384.65082 0 1397800 -384.65082 -384.65082 1.2981263e-05 7.1392559e-06 1.8753045e-05 1.3051488e-05 -384.65082 0 1397900 -384.65082 -384.65082 -2.2814088e-08 -8.4729171e-08 9.2212314e-08 -7.5925406e-08 -384.65082 0 1397932 -384.65082 -384.65082 8.9224118e-09 9.7605452e-09 6.2296573e-09 1.0777033e-08 -384.65082 0 Loop time of 0.777524 on 1 procs for 765 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 = -384.65025979 -384.650824538 -384.650824538 Force two-norm initial, final = 0.244928 1.52546e-11 Force max component initial, final = 0.230783 8.32728e-12 Final line search alpha, max atom move = 1 8.32728e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64997 | 0.64997 | 0.64997 | 0.0 | 83.59 Neigh | 0.037712 | 0.037712 | 0.037712 | 0.0 | 4.85 Comm | 0.023559 | 0.023559 | 0.023559 | 0.0 | 3.03 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.09 Other | | 0.06543 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397932 -384.67922 -384.67922 -148.55007 5.6755681 -13.904503 -437.42128 -384.67922 0 1398000 -384.68027 -384.68027 -16.912537 -14.381898 -15.83892 -20.516792 -384.68027 0 1398100 -384.68029 -384.68029 -7.0250065 -3.269345 -3.1976266 -14.608048 -384.68029 0 1398200 -384.68029 -384.68029 -2.4257687 -0.90899583 -0.75480383 -5.6135064 -384.68029 0 1398300 -384.68029 -384.68029 0.10025375 -0.13172974 -0.16866289 0.60115389 -384.68029 0 1398400 -384.68029 -384.68029 0.030127962 -0.10365845 0.66235527 -0.46831293 -384.68029 0 1398500 -384.68029 -384.68029 -0.0080315625 -0.0062801709 -0.012519721 -0.0052947953 -384.68029 0 1398516 -384.68029 -384.68029 0.0023595467 0.0047970678 0.016448102 -0.014166529 -384.68029 0 Loop time of 0.662447 on 1 procs for 584 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 = -384.679216601 -384.680294735 -384.680294735 Force two-norm initial, final = 0.354998 1.73259e-05 Force max component initial, final = 0.33793 1.27043e-05 Final line search alpha, max atom move = 1 1.27043e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51032 | 0.51032 | 0.51032 | 0.0 | 77.04 Neigh | 0.076808 | 0.076808 | 0.076808 | 0.0 | 11.59 Comm | 0.022207 | 0.022207 | 0.022207 | 0.0 | 3.35 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.09 Other | | 0.05241 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 146 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398516 -384.71574 -384.71574 -175.93436 33.451646 -20.917742 -540.337 -384.71574 0 1398600 -384.71739 -384.71739 -4.6988132 -16.556997 3.7181061 -1.2575484 -384.71739 0 1398700 -384.71741 -384.71741 -5.8933348 -7.7120562 -5.0091771 -4.9587712 -384.71741 0 1398800 -384.71741 -384.71741 -0.0060059074 -0.042897877 -0.14821681 0.17309697 -384.71741 0 1398900 -384.71741 -384.71741 -0.046642024 0.20971366 -0.47593527 0.12629554 -384.71741 0 1399000 -384.71741 -384.71741 -0.0033635274 0.004649759 -0.025601031 0.01086069 -384.71741 0 1399100 -384.71741 -384.71741 0.00093760176 -0.011049515 0.0073390791 0.0065232411 -384.71741 0 1399104 -384.71741 -384.71741 -0.01558176 -0.03224216 -0.0083797443 -0.0061233749 -384.71741 0 Loop time of 0.63808 on 1 procs for 588 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.715736828 -384.717407362 -384.717407362 Force two-norm initial, final = 0.438636 2.64942e-05 Force max component initial, final = 0.417363 2.48967e-05 Final line search alpha, max atom move = 1 2.48967e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52403 | 0.52403 | 0.52403 | 0.0 | 82.13 Neigh | 0.040622 | 0.040622 | 0.040622 | 0.0 | 6.37 Comm | 0.019421 | 0.019421 | 0.019421 | 0.0 | 3.04 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.09 Other | | 0.05331 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399104 -384.75915 -384.75915 -180.34475 87.332654 -21.938549 -606.42834 -384.75915 0 1399200 -384.76124 -384.76124 -15.314067 -16.837859 -17.806806 -11.297535 -384.76124 0 1399300 -384.76125 -384.76125 -10.686176 -6.3225809 -6.0165766 -19.719369 -384.76125 0 1399400 -384.76126 -384.76126 -6.4256427 -5.5670953 -5.5239496 -8.1858833 -384.76126 0 1399500 -384.76126 -384.76126 0.36984189 0.33344716 -0.12216786 0.89824637 -384.76126 0 1399600 -384.76126 -384.76126 0.34901247 0.14969272 0.38914878 0.50819592 -384.76126 0 1399700 -384.76126 -384.76126 0.049671266 0.0053646684 0.093606604 0.050042525 -384.76126 0 1399800 -384.76126 -384.76126 0.0032478171 -0.0072955994 0.0058963472 0.011142704 -384.76126 0 1399900 -384.76126 -384.76126 -0.00044290587 -0.00066181734 -0.00050396964 -0.00016293062 -384.76126 0 1400000 -384.76126 -384.76126 -2.521075e-06 7.2524073e-06 -1.2465786e-05 -2.3498459e-06 -384.76126 0 1400080 -384.76126 -384.76126 7.1994427e-09 1.3584745e-08 1.1161672e-08 -3.1480892e-09 -384.76126 0 Loop time of 1.21831 on 1 procs for 976 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 = -384.759145571 -384.761261314 -384.761261314 Force two-norm initial, final = 0.496305 4.8577e-11 Force max component initial, final = 0.468304 1.04867e-11 Final line search alpha, max atom move = 1 1.04867e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95442 | 0.95442 | 0.95442 | 0.0 | 78.34 Neigh | 0.12192 | 0.12192 | 0.12192 | 0.0 | 10.01 Comm | 0.039356 | 0.039356 | 0.039356 | 0.0 | 3.23 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.09 Other | | 0.1014 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 232 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400080 -384.80751 -384.80751 -175.82949 133.8818 -19.447868 -641.9224 -384.80751 0 1400100 -384.80957 -384.80957 58.242371 100.63264 24.007406 50.087065 -384.80957 0 1400200 -384.80989 -384.80989 -9.1373031 -8.0519714 -6.2374913 -13.122447 -384.80989 0 1400300 -384.80992 -384.80992 -6.035865 -3.5208611 -3.2535285 -11.333205 -384.80992 0 1400400 -384.80992 -384.80992 -1.6621636 -0.78396528 -0.7283513 -3.4741741 -384.80992 0 1400500 -384.80992 -384.80992 0.69734026 1.3885213 -0.065021607 0.76852107 -384.80992 0 1400600 -384.80992 -384.80992 0.34267175 0.6732263 -0.40579971 0.76058865 -384.80992 0 1400700 -384.80992 -384.80992 0.39802326 0.35827122 0.012906467 0.82289209 -384.80992 0 1400800 -384.80992 -384.80992 0.075704279 0.22461209 0.0533485 -0.050847753 -384.80992 0 1400900 -384.80992 -384.80992 -0.034601834 -0.0061147804 -0.07185368 -0.025837043 -384.80992 0 1400978 -384.80992 -384.80992 -0.0092988548 -0.0094834438 -0.0044796133 -0.013933507 -384.80992 0 Loop time of 1.19842 on 1 procs for 898 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 = -384.807505013 -384.809921462 -384.809921462 Force two-norm initial, final = 0.531163 2.31927e-05 Force max component initial, final = 0.495605 1.07596e-05 Final line search alpha, max atom move = 1 1.07596e-05 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93854 | 0.93854 | 0.93854 | 0.0 | 78.32 Neigh | 0.11958 | 0.11958 | 0.11958 | 0.0 | 9.98 Comm | 0.038655 | 0.038655 | 0.038655 | 0.0 | 3.23 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.09 Other | | 0.1004 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 226 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400978 -384.8581 -384.8581 -171.32474 153.18586 -16.635158 -650.52493 -384.8581 0 1401000 -384.86034 -384.86034 64.043427 11.776631 102.41345 77.940201 -384.86034 0 1401100 -384.86062 -384.86062 -1.4902623 -4.9054854 5.6041376 -5.169439 -384.86062 0 1401200 -384.86063 -384.86063 0.87051001 2.0409937 0.85973657 -0.2892002 -384.86063 0 1401300 -384.86063 -384.86063 0.14413945 0.49541314 -0.16315466 0.10015988 -384.86063 0 1401400 -384.86063 -384.86063 0.016983983 0.047506048 -0.0014858902 0.0049317916 -384.86063 0 1401500 -384.86063 -384.86063 0.039254037 0.092916365 0.01553649 0.0093092559 -384.86063 0 1401501 -384.86063 -384.86063 -0.012708674 0.0052420342 0.00033174562 -0.043699802 -384.86063 0 Loop time of 0.676501 on 1 procs for 523 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 = -384.858104403 -384.860627438 -384.860627438 Force two-norm initial, final = 0.541295 3.45765e-05 Force max component initial, final = 0.502134 3.37392e-05 Final line search alpha, max atom move = 1 3.37392e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55601 | 0.55601 | 0.55601 | 0.0 | 82.19 Neigh | 0.038404 | 0.038404 | 0.038404 | 0.0 | 5.68 Comm | 0.020745 | 0.020745 | 0.020745 | 0.0 | 3.07 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.09 Other | | 0.06059 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 63 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 : 1401501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401501 -384.90764 -384.90764 -169.65323 143.90278 -17.473204 -635.38927 -384.90764 0 1401600 -384.91006 -384.91006 -8.8421401 -5.62926 -4.4282807 -16.46888 -384.91006 0 1401700 -384.91009 -384.91009 0.093050785 0.34787931 -0.36668382 0.29795687 -384.91009 0 1401800 -384.91009 -384.91009 -0.69038951 -1.270031 -0.74711777 -0.054019705 -384.91009 0 1401900 -384.91009 -384.91009 -0.032732542 -0.12534514 0.032853508 -0.0057059967 -384.91009 0 1402000 -384.91009 -384.91009 -0.016054517 -0.11426047 0.003584128 0.062512793 -384.91009 0 1402100 -384.91009 -384.91009 0.0067050495 0.028407998 0.0068515251 -0.015144375 -384.91009 0 1402200 -384.91009 -384.91009 0.0029458817 0.0048076157 -0.0017750592 0.0058050885 -384.91009 0 1402300 -384.91009 -384.91009 -0.00010836062 -0.00010085255 -0.00011311567 -0.00011111363 -384.91009 0 1402400 -384.91009 -384.91009 -3.2882676e-07 -3.9631285e-07 -4.7437685e-07 -1.1579057e-07 -384.91009 0 1402479 -384.91009 -384.91009 -2.849219e-09 -7.7939989e-10 -4.493854e-09 -3.2744031e-09 -384.91009 0 Loop time of 1.23344 on 1 procs for 978 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 = -384.907636029 -384.910089287 -384.910089287 Force two-norm initial, final = 0.52751 6.72396e-12 Force max component initial, final = 0.490353 3.46744e-12 Final line search alpha, max atom move = 1 3.46744e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0367 | 1.0367 | 1.0367 | 0.0 | 84.05 Neigh | 0.04489 | 0.04489 | 0.04489 | 0.0 | 3.64 Comm | 0.036901 | 0.036901 | 0.036901 | 0.0 | 2.99 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.0012181 | 0.0012181 | 0.0012181 | 0.0 | 0.10 Other | | 0.1136 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402479 -384.95262 -384.95262 -165.88127 106.68042 -23.50593 -580.81829 -384.95262 0 1402500 -384.95445 -384.95445 19.911169 105.24215 -23.670928 -21.837717 -384.95445 0 1402600 -384.95463 -384.95463 4.6040296 1.6694178 0.23981234 11.902859 -384.95463 0 1402700 -384.95464 -384.95464 0.69134192 1.0860089 -3.0973042 4.0853211 -384.95464 0 1402800 -384.95464 -384.95464 0.059153576 -0.28204247 0.07929591 0.38020729 -384.95464 0 1402900 -384.95464 -384.95464 0.01100024 -0.10548364 0.087675556 0.050808805 -384.95464 0 1403000 -384.95464 -384.95464 0.011801269 0.092136976 0.034623971 -0.091357141 -384.95464 0 1403082 -384.95464 -384.95464 -0.024354923 -0.017030929 -0.026691645 -0.029342195 -384.95464 0 Loop time of 0.737378 on 1 procs for 603 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 = -384.952620288 -384.954641269 -384.954641269 Force two-norm initial, final = 0.478014 3.38863e-05 Force max component initial, final = 0.448145 2.26446e-05 Final line search alpha, max atom move = 1 2.26446e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61475 | 0.61475 | 0.61475 | 0.0 | 83.37 Neigh | 0.034802 | 0.034802 | 0.034802 | 0.0 | 4.72 Comm | 0.022115 | 0.022115 | 0.022115 | 0.0 | 3.00 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.09 Other | | 0.06491 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403082 -384.98897 -384.98897 -148.0951 55.544333 -24.207544 -475.6221 -384.98897 0 1403100 -384.99013 -384.99013 -16.747346 -13.518259 -18.370221 -18.353557 -384.99013 0 1403200 -384.99031 -384.99031 -0.35300268 -0.97013683 -0.30896275 0.22009153 -384.99031 0 1403300 -384.99031 -384.99031 -0.7794333 -0.67368821 -0.27259852 -1.3920132 -384.99031 0 1403400 -384.99031 -384.99031 -1.053207 -1.4049995 -1.3026782 -0.45194345 -384.99031 0 1403500 -384.99031 -384.99031 -0.18626203 -1.8682573 0.4905587 0.81891253 -384.99031 0 1403600 -384.99031 -384.99031 -0.00079943581 -0.020667879 0.0036495644 0.014620007 -384.99031 0 1403700 -384.99031 -384.99031 0.0013131746 0.012777687 0.018510388 -0.02734855 -384.99031 0 1403800 -384.99031 -384.99031 0.0052944685 0.0038522139 0.0037368391 0.0082943526 -384.99031 0 1403900 -384.99031 -384.99031 -2.0852353e-06 1.3523578e-05 -3.3250186e-05 1.3470902e-05 -384.99031 0 1404000 -384.99031 -384.99031 -1.5926623e-06 -1.569043e-06 -1.5672357e-06 -1.6417082e-06 -384.99031 0 1404056 -384.99031 -384.99031 -9.2208403e-09 -3.4523597e-08 8.6377846e-09 -1.7767082e-09 -384.99031 0 Loop time of 1.12245 on 1 procs for 974 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 = -384.988966496 -384.990314682 -384.990314682 Force two-norm initial, final = 0.38762 2.87244e-11 Force max component initial, final = 0.366909 2.66232e-11 Final line search alpha, max atom move = 1 2.66232e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9628 | 0.9628 | 0.9628 | 0.0 | 85.78 Neigh | 0.02543 | 0.02543 | 0.02543 | 0.0 | 2.27 Comm | 0.032457 | 0.032457 | 0.032457 | 0.0 | 2.89 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.001128 | 0.001128 | 0.001128 | 0.0 | 0.10 Other | | 0.1004 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 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 : 1404056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404056 -385.01271 -385.01271 -106.17757 1.04617 -16.48274 -303.09613 -385.01271 0 1404100 -385.0132 -385.0132 -14.992764 14.955986 -12.323082 -47.611196 -385.0132 0 1404200 -385.01323 -385.01323 -0.81412646 -1.0604033 -1.2303063 -0.15166981 -385.01323 0 1404300 -385.01323 -385.01323 0.089451444 0.33910598 -0.66252573 0.59177408 -385.01323 0 1404400 -385.01323 -385.01323 0.14578716 0.08394685 0.38665748 -0.03324285 -385.01323 0 1404500 -385.01323 -385.01323 0.10395447 0.14142368 0.053029395 0.11741034 -385.01323 0 1404600 -385.01323 -385.01323 0.0004740749 -0.014863333 0.0049496387 0.011335919 -385.01323 0 1404700 -385.01323 -385.01323 -0.0055825578 -0.0059367439 -0.006820861 -0.0039900685 -385.01323 0 1404800 -385.01323 -385.01323 -1.6593665e-05 -1.3215371e-05 -1.625278e-05 -2.0312845e-05 -385.01323 0 1404900 -385.01323 -385.01323 -3.1710479e-08 -1.0727307e-06 5.2113991e-07 4.5645938e-07 -385.01323 0 1404905 -385.01323 -385.01323 -8.2686809e-08 -9.3991783e-08 -3.8166315e-08 -1.1590233e-07 -385.01323 0 Loop time of 0.965076 on 1 procs for 849 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 = -385.012705301 -385.013230777 -385.013230777 Force two-norm initial, final = 0.245198 1.6592e-10 Force max component initial, final = 0.233779 8.94051e-11 Final line search alpha, max atom move = 1 8.94051e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82784 | 0.82784 | 0.82784 | 0.0 | 85.78 Neigh | 0.021423 | 0.021423 | 0.021423 | 0.0 | 2.22 Comm | 0.027923 | 0.027923 | 0.027923 | 0.0 | 2.89 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.10 Other | | 0.08676 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 1404905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404905 -385.02067 -385.02067 -48.020935 -54.476914 0.25655983 -89.842452 -385.02067 0 1405000 -385.02073 -385.02073 1.6071937 0.66947384 3.0224703 1.129637 -385.02073 0 1405100 -385.02073 -385.02073 0.26528165 -0.050434531 0.81504004 0.031239455 -385.02073 0 1405200 -385.02073 -385.02073 0.15911755 -0.015921612 0.45744863 0.035825627 -385.02073 0 1405300 -385.02073 -385.02073 0.49864964 1.2143659 -0.28461229 0.56619529 -385.02073 0 1405400 -385.02073 -385.02073 -0.074717613 -0.12085896 -0.040087248 -0.063206634 -385.02073 0 1405500 -385.02073 -385.02073 -0.034977076 -0.057587133 -0.022776899 -0.024567195 -385.02073 0 1405600 -385.02073 -385.02073 -0.0057521504 -0.0019620058 -0.0047225285 -0.010571917 -385.02073 0 1405700 -385.02073 -385.02073 -0.00057875296 -0.00049513256 -0.00057418038 -0.00066694594 -385.02073 0 1405800 -385.02073 -385.02073 -2.1856973e-05 -2.3621806e-05 -3.7408557e-05 -4.5405559e-06 -385.02073 0 1405900 -385.02073 -385.02073 -1.7747391e-06 -1.7276157e-07 4.8846141e-06 -1.003607e-05 -385.02073 0 1406000 -385.02073 -385.02073 -7.3412064e-08 5.2633603e-06 -4.7493015e-06 -7.3429495e-07 -385.02073 0 1406060 -385.02073 -385.02073 -3.126818e-09 -4.5935399e-09 1.867471e-10 -4.9736612e-09 -385.02073 0 Loop time of 1.34657 on 1 procs for 1155 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 = -385.020666734 -385.020729623 -385.020729623 Force two-norm initial, final = 0.084544 6.38801e-12 Force max component initial, final = 0.0692887 3.83582e-12 Final line search alpha, max atom move = 1 3.83582e-12 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1745 | 1.1745 | 1.1745 | 0.0 | 87.22 Neigh | 0.0076396 | 0.0076396 | 0.0076396 | 0.0 | 0.57 Comm | 0.037971 | 0.037971 | 0.037971 | 0.0 | 2.82 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.0013719 | 0.0013719 | 0.0013719 | 0.0 | 0.10 Other | | 0.1248 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 1406060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406060 -385.01225 -385.01225 12.775725 -109.35297 18.905772 128.77437 -385.01225 0 1406100 -385.01238 -385.01238 -3.9665562 -7.8465421 3.4951084 -7.5482349 -385.01238 0 1406200 -385.01239 -385.01239 1.1206874 0.63466685 1.3051112 1.4222841 -385.01239 0 1406300 -385.01239 -385.01239 -0.050975758 -0.25757125 0.17744719 -0.072803212 -385.01239 0 1406400 -385.01239 -385.01239 -0.2618446 -0.26490498 -0.28762579 -0.23300302 -385.01239 0 1406500 -385.01239 -385.01239 5.8204326e-05 -4.9509716e-05 0.00036307389 -0.0001389512 -385.01239 0 1406600 -385.01239 -385.01239 2.3100308e-06 -1.8911664e-05 3.9165059e-05 -1.3323303e-05 -385.01239 0 1406700 -385.01239 -385.01239 6.040375e-08 7.5527088e-07 -1.9122427e-07 -3.8283537e-07 -385.01239 0 1406772 -385.01239 -385.01239 3.8517454e-09 6.0580112e-09 -2.5176162e-10 5.7489867e-09 -385.01239 0 Loop time of 0.873875 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 = -385.012247877 -385.01239004 -385.01239004 Force two-norm initial, final = 0.136964 7.39171e-12 Force max component initial, final = 0.099309 4.67256e-12 Final line search alpha, max atom move = 1 4.67256e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75909 | 0.75909 | 0.75909 | 0.0 | 86.87 Neigh | 0.0072696 | 0.0072696 | 0.0072696 | 0.0 | 0.83 Comm | 0.024842 | 0.024842 | 0.024842 | 0.0 | 2.84 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.10 Other | | 0.08169 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1406772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406772 -384.98954 -384.98954 67.861561 -155.01879 38.014964 320.58851 -384.98954 0 1406800 -384.99013 -384.99013 27.745537 -14.645927 35.638103 62.244436 -384.99013 0 1406900 -384.99018 -384.99018 0.49976929 0.097836529 1.1193181 0.28215327 -384.99018 0 1407000 -384.99018 -384.99018 -0.3414876 0.38490389 -1.8057295 0.39636278 -384.99018 0 1407100 -384.99018 -384.99018 -0.041124388 0.034196685 -0.15226498 -0.0053048703 -384.99018 0 1407200 -384.99018 -384.99018 -0.0020195596 -0.0028765079 0.0051643486 -0.0083465194 -384.99018 0 1407300 -384.99018 -384.99018 1.0761188e-05 9.9496191e-05 1.7201913e-05 -8.4414539e-05 -384.99018 0 1407400 -384.99018 -384.99018 1.173618e-06 4.5642366e-06 3.2451769e-06 -4.2885595e-06 -384.99018 0 1407500 -384.99018 -384.99018 5.0301296e-08 6.1045918e-07 -5.1145733e-07 5.1902035e-08 -384.99018 0 1407549 -384.99018 -384.99018 -5.0069033e-09 -5.4548814e-09 -1.3188592e-09 -8.2469694e-09 -384.99018 0 Loop time of 0.889865 on 1 procs for 777 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 = -384.98954226 -384.990176866 -384.990176866 Force two-norm initial, final = 0.289528 9.32567e-12 Force max component initial, final = 0.247236 6.35893e-12 Final line search alpha, max atom move = 1 6.35893e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7608 | 0.7608 | 0.7608 | 0.0 | 85.50 Neigh | 0.022011 | 0.022011 | 0.022011 | 0.0 | 2.47 Comm | 0.025874 | 0.025874 | 0.025874 | 0.0 | 2.91 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.09 Other | | 0.08019 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 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 : 1407549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407549 -384.95645 -384.95645 103.57143 -189.36515 55.490928 444.58853 -384.95645 0 1407600 -384.95763 -384.95763 -3.7033712 -2.3269226 -14.997806 6.2146153 -384.95763 0 1407700 -384.95765 -384.95765 3.0472972 4.4585399 3.822251 0.8611007 -384.95765 0 1407800 -384.95765 -384.95765 -0.23953497 -0.29118685 -0.2449077 -0.18251037 -384.95765 0 1407900 -384.95765 -384.95765 -0.16421416 -0.17022716 -0.10377197 -0.21864335 -384.95765 0 1408000 -384.95765 -384.95765 0.043947572 0.1270038 0.048379719 -0.0435408 -384.95765 0 1408100 -384.95765 -384.95765 0.0034308546 0.0026320735 0.0063398521 0.0013206383 -384.95765 0 1408200 -384.95765 -384.95765 0.0075868723 0.008078948 0.0087532276 0.0059284415 -384.95765 0 1408300 -384.95765 -384.95765 -5.2333299e-07 6.7530931e-05 -4.5457275e-05 -2.3643655e-05 -384.95765 0 1408400 -384.95765 -384.95765 -1.9456142e-08 1.4124174e-08 -1.8447195e-08 -5.4045407e-08 -384.95765 0 1408500 -384.95765 -384.95765 -3.3363651e-09 -2.4997909e-09 -2.4440081e-09 -5.0652963e-09 -384.95765 0 1408501 -384.95765 -384.95765 3.9418701e-09 6.7965751e-09 6.0004202e-09 -9.7138509e-10 -384.95765 0 Loop time of 1.13849 on 1 procs for 952 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 = -384.95645491 -384.957647126 -384.957647126 Force two-norm initial, final = 0.394062 8.06544e-12 Force max component initial, final = 0.342884 5.24369e-12 Final line search alpha, max atom move = 1 5.24369e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97241 | 0.97241 | 0.97241 | 0.0 | 85.41 Neigh | 0.027793 | 0.027793 | 0.027793 | 0.0 | 2.44 Comm | 0.032964 | 0.032964 | 0.032964 | 0.0 | 2.90 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.02 Modify | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.09 Other | | 0.1041 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 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 : 1408501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408501 -384.91727 -384.91727 121.78117 -207.63667 67.28369 505.69649 -384.91727 0 1408600 -384.91884 -384.91884 -2.495903 -6.8255384 0.12854682 -0.79071741 -384.91884 0 1408700 -384.91884 -384.91884 0.97635712 0.50412532 3.1670239 -0.74207788 -384.91884 0 1408800 -384.91884 -384.91884 0.24552069 0.2804166 0.51799373 -0.061848268 -384.91884 0 1408900 -384.91884 -384.91884 -0.15271676 -0.36251612 -0.4083421 0.31270793 -384.91884 0 1409000 -384.91884 -384.91884 -0.061411693 -0.069670246 -0.063440011 -0.051124823 -384.91884 0 1409021 -384.91884 -384.91884 0.095754944 0.042893202 0.047765993 0.19660564 -384.91884 0 Loop time of 0.650155 on 1 procs for 520 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 = -384.917269263 -384.918841447 -384.918841447 Force two-norm initial, final = 0.447427 0.000162035 Force max component initial, final = 0.390053 0.000151617 Final line search alpha, max atom move = 1 0.000151617 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.544 | 0.544 | 0.544 | 0.0 | 83.67 Neigh | 0.027404 | 0.027404 | 0.027404 | 0.0 | 4.22 Comm | 0.019417 | 0.019417 | 0.019417 | 0.0 | 2.99 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.09 Other | | 0.05861 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 1409021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409021 -384.87591 -384.87591 133.49909 -198.32507 75.787953 523.03439 -384.87591 0 1409100 -384.87754 -384.87754 -5.7315908 -31.531795 11.993821 2.3432009 -384.87754 0 1409200 -384.87756 -384.87756 1.1877873 1.1486651 0.585569 1.8291278 -384.87756 0 1409300 -384.87756 -384.87756 0.22511248 -0.09238969 0.20588899 0.56183814 -384.87756 0 1409400 -384.87756 -384.87756 0.23409021 0.41756904 -0.10536749 0.39006908 -384.87756 0 1409500 -384.87756 -384.87756 0.036156908 0.047300943 -0.0068681605 0.06803794 -384.87756 0 1409600 -384.87756 -384.87756 0.03636626 -0.012979678 0.08751703 0.034561428 -384.87756 0 1409700 -384.87756 -384.87756 0.029717538 0.062359692 0.010061121 0.016731801 -384.87756 0 1409800 -384.87756 -384.87756 -0.000491839 -0.010154138 0.0040639868 0.0046146338 -384.87756 0 1409900 -384.87756 -384.87756 -9.1864242e-06 4.8905053e-07 -1.8999626e-05 -9.0486975e-06 -384.87756 0 1410000 -384.87756 -384.87756 -2.3102807e-05 -3.0151142e-05 -2.8615032e-05 -1.0542247e-05 -384.87756 0 1410059 -384.87756 -384.87756 1.7180424e-07 5.2197927e-07 4.3420252e-07 -4.4076908e-07 -384.87756 0 Loop time of 1.21607 on 1 procs for 1038 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 = -384.875910186 -384.877559481 -384.877559481 Force two-norm initial, final = 0.459197 7.91547e-10 Force max component initial, final = 0.403478 4.02818e-10 Final line search alpha, max atom move = 1 4.02818e-10 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0293 | 1.0293 | 1.0293 | 0.0 | 84.64 Neigh | 0.041759 | 0.041759 | 0.041759 | 0.0 | 3.43 Comm | 0.035594 | 0.035594 | 0.035594 | 0.0 | 2.93 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.09 Other | | 0.1081 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410059 -384.83559 -384.83559 147.54588 -156.18011 75.912104 522.90565 -384.83559 0 1410100 -384.83712 -384.83712 0.48660566 -3.7373736 -2.4747263 7.6719169 -384.83712 0 1410200 -384.83717 -384.83717 -4.8443226 -1.1301892 -0.82013609 -12.582643 -384.83717 0 1410300 -384.83717 -384.83717 -0.25578537 -0.20705627 -0.32868739 -0.23161245 -384.83717 0 1410400 -384.83717 -384.83717 -0.18874169 -0.18374405 -0.067838531 -0.3146425 -384.83717 0 1410500 -384.83717 -384.83717 -0.047125896 -0.12780895 -0.051818477 0.038249738 -384.83717 0 1410600 -384.83717 -384.83717 -0.0041857652 0.0093067423 -0.023092952 0.0012289139 -384.83717 0 1410631 -384.83717 -384.83717 0.0036751747 -0.0066867519 0.0004199452 0.017292331 -384.83717 0 Loop time of 0.671162 on 1 procs for 572 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 = -384.835586937 -384.837172641 -384.837172641 Force two-norm initial, final = 0.448413 1.47587e-05 Force max component initial, final = 0.403431 1.33395e-05 Final line search alpha, max atom move = 1 1.33395e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55803 | 0.55803 | 0.55803 | 0.0 | 83.14 Neigh | 0.033998 | 0.033998 | 0.033998 | 0.0 | 5.07 Comm | 0.020197 | 0.020197 | 0.020197 | 0.0 | 3.01 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.10 Other | | 0.05812 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 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 : 1410631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410631 -384.79905 -384.79905 163.31898 -88.811484 72.842555 505.92588 -384.79905 0 1410700 -384.8004 -384.8004 -0.62760834 1.2728706 -5.0490024 1.8933068 -384.8004 0 1410800 -384.80041 -384.80041 2.5927578 1.1312877 2.0946071 4.5523785 -384.80041 0 1410900 -384.80041 -384.80041 1.6835699 2.7819572 1.2778342 0.99091819 -384.80041 0 1411000 -384.80041 -384.80041 -0.042561093 -0.10352539 0.017286174 -0.041444062 -384.80041 0 1411100 -384.80041 -384.80041 -0.037880338 -0.045659162 -0.01400229 -0.053979563 -384.80041 0 1411129 -384.80041 -384.80041 0.029412 -0.012835012 0.070193617 0.030877396 -384.80041 0 Loop time of 0.588199 on 1 procs for 498 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 = -384.799051134 -384.800409738 -384.800409738 Force two-norm initial, final = 0.421494 6.57529e-05 Force max component initial, final = 0.390394 5.41723e-05 Final line search alpha, max atom move = 1 5.41723e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49108 | 0.49108 | 0.49108 | 0.0 | 83.49 Neigh | 0.026518 | 0.026518 | 0.026518 | 0.0 | 4.51 Comm | 0.017765 | 0.017765 | 0.017765 | 0.0 | 3.02 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.09 Other | | 0.05219 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 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 : 1411129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411129 -384.7683 -384.7683 166.96403 -23.65221 66.405128 458.13916 -384.7683 0 1411200 -384.76934 -384.76934 -5.7295916 -8.4814589 -8.5218242 -0.18549161 -384.76934 0 1411300 -384.76936 -384.76936 0.11669062 0.14627311 -0.44461337 0.64841212 -384.76936 0 1411400 -384.76936 -384.76936 0.27716895 0.011198076 1.0644962 -0.2441874 -384.76936 0 1411500 -384.76936 -384.76936 -0.037172719 0.012640779 0.020034671 -0.14419361 -384.76936 0 1411600 -384.76936 -384.76936 0.016557808 0.023304811 0.019128683 0.0072399314 -384.76936 0 1411700 -384.76936 -384.76936 4.4928511e-06 -7.0851077e-05 0.00012998745 -4.5657823e-05 -384.76936 0 1411800 -384.76936 -384.76936 3.7361389e-07 5.3863863e-06 6.5693462e-07 -4.9224792e-06 -384.76936 0 1411892 -384.76936 -384.76936 8.505594e-09 1.7639978e-08 -1.2442567e-07 1.3230247e-07 -384.76936 0 Loop time of 0.90704 on 1 procs for 763 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 = -384.768298927 -384.769359167 -384.769359167 Force two-norm initial, final = 0.375027 1.4306e-10 Force max component initial, final = 0.353577 1.02101e-10 Final line search alpha, max atom move = 1 1.02101e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76642 | 0.76642 | 0.76642 | 0.0 | 84.50 Neigh | 0.030925 | 0.030925 | 0.030925 | 0.0 | 3.41 Comm | 0.026817 | 0.026817 | 0.026817 | 0.0 | 2.96 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.09 Other | | 0.08187 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411892 -384.74483 -384.74483 147.84687 8.5338479 54.342784 380.66399 -384.74483 0 1411900 -384.74536 -384.74536 114.30865 -12.440424 148.08078 207.2856 -384.74536 0 1412000 -384.74551 -384.74551 0.67731544 5.0308218 0.8459171 -3.8447926 -384.74551 0 1412100 -384.74551 -384.74551 0.032668659 0.10201632 -0.5734498 0.56943946 -384.74551 0 1412200 -384.74551 -384.74551 0.25122254 0.4033715 0.59754447 -0.24724834 -384.74551 0 1412300 -384.74551 -384.74551 0.0013110097 -0.0092486514 0.01096656 0.0022151203 -384.74551 0 1412400 -384.74551 -384.74551 0.00053965218 0.00061499233 0.00046225637 0.00054170785 -384.74551 0 1412500 -384.74551 -384.74551 -1.6732752e-05 -2.5424077e-05 -1.3954918e-05 -1.0819262e-05 -384.74551 0 1412600 -384.74551 -384.74551 -3.8395102e-08 2.4712581e-08 2.2206381e-07 -3.619617e-07 -384.74551 0 1412700 -384.74551 -384.74551 -3.0251176e-09 -3.7784088e-11 5.2001079e-10 -9.5575795e-09 -384.74551 0 1412720 -384.74551 -384.74551 -9.9857591e-10 -2.6848672e-09 -1.8197569e-09 1.5088964e-09 -384.74551 0 Loop time of 0.963802 on 1 procs for 828 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 = -384.744826503 -384.74550888 -384.74550888 Force two-norm initial, final = 0.309531 5.08599e-12 Force max component initial, final = 0.293838 2.07285e-12 Final line search alpha, max atom move = 1 2.07285e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82058 | 0.82058 | 0.82058 | 0.0 | 85.14 Neigh | 0.026666 | 0.026666 | 0.026666 | 0.0 | 2.77 Comm | 0.028213 | 0.028213 | 0.028213 | 0.0 | 2.93 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.09 Other | | 0.08724 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 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 : 1412720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412720 -384.72932 -384.72932 109.44975 11.558815 38.879762 277.91068 -384.72932 0 1412800 -384.72963 -384.72963 -2.9520073 -7.8258328 5.7292452 -6.7594343 -384.72963 0 1412900 -384.72964 -384.72964 -0.63605418 -0.36497782 -1.7378682 0.19468351 -384.72964 0 1413000 -384.72964 -384.72964 -0.067047541 -0.072749474 0.25597757 -0.38437072 -384.72964 0 1413100 -384.72964 -384.72964 0.20346186 0.13752674 0.18783849 0.28502034 -384.72964 0 1413200 -384.72964 -384.72964 -0.0044840914 -0.010777565 -0.0027736576 9.8948027e-05 -384.72964 0 1413300 -384.72964 -384.72964 -0.0093144109 -0.022133279 -0.0025901165 -0.0032198374 -384.72964 0 1413400 -384.72964 -384.72964 -0.0015729909 -0.0082357725 0.0048493493 -0.0013325494 -384.72964 0 1413489 -384.72964 -384.72964 -0.00018318617 -0.00016893956 -0.00022409176 -0.00015652721 -384.72964 0 Loop time of 0.881083 on 1 procs for 769 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 = -384.729318755 -384.729637082 -384.729637082 Force two-norm initial, final = 0.224455 3.2989e-07 Force max component initial, final = 0.214557 1.7303e-07 Final line search alpha, max atom move = 1 1.7303e-07 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74938 | 0.74938 | 0.74938 | 0.0 | 85.05 Neigh | 0.025064 | 0.025064 | 0.025064 | 0.0 | 2.84 Comm | 0.026058 | 0.026058 | 0.026058 | 0.0 | 2.96 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.09 Other | | 0.07962 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413489 -384.72187 -384.72187 66.01147 13.59747 21.301224 163.13572 -384.72187 0 1413500 -384.72194 -384.72194 4.0396332 -2.9073207 6.4567798 8.5694405 -384.72194 0 1413600 -384.72196 -384.72196 -0.58498156 -0.76921089 0.91736851 -1.9031023 -384.72196 0 1413700 -384.72196 -384.72196 -0.24964428 -0.47783465 -0.32913544 0.058037244 -384.72196 0 1413800 -384.72196 -384.72196 0.11458591 0.21230939 0.072249978 0.059198367 -384.72196 0 1413900 -384.72196 -384.72196 0.00012506757 -0.00099089 0.0014614172 -9.5324448e-05 -384.72196 0 1414000 -384.72196 -384.72196 0.00022996978 0.0002970343 0.0002375991 0.00015527594 -384.72196 0 1414100 -384.72196 -384.72196 -1.2934088e-07 -7.2930576e-08 -1.6581875e-07 -1.492733e-07 -384.72196 0 1414182 -384.72196 -384.72196 2.605446e-08 7.1794779e-08 3.2463737e-08 -2.6095135e-08 -384.72196 0 Loop time of 0.876954 on 1 procs for 693 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 = -384.721874004 -384.72196393 -384.72196393 Force two-norm initial, final = 0.130333 6.65654e-11 Force max component initial, final = 0.125961 5.54382e-11 Final line search alpha, max atom move = 1 5.54382e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74874 | 0.74874 | 0.74874 | 0.0 | 85.38 Neigh | 0.0099061 | 0.0099061 | 0.0099061 | 0.0 | 1.13 Comm | 0.023827 | 0.023827 | 0.023827 | 0.0 | 2.72 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.09 Other | | 0.09353 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 1414182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414182 -384.72245 -384.72245 26.804308 26.299503 4.6432368 49.470184 -384.72245 0 1414200 -384.72246 -384.72246 0.58373449 1.5657958 2.7358401 -2.5504324 -384.72246 0 1414300 -384.72246 -384.72246 0.03723286 -0.16106979 -0.095568702 0.36833707 -384.72246 0 1414400 -384.72246 -384.72246 -0.10205034 -0.2111054 -0.065816243 -0.029229374 -384.72246 0 1414500 -384.72246 -384.72246 -0.13079033 -0.27532637 0.017269502 -0.13431412 -384.72246 0 1414600 -384.72246 -384.72246 0.046937134 0.11548994 -0.0163684 0.041689866 -384.72246 0 1414700 -384.72246 -384.72246 0.019096282 0.01596095 0.039291551 0.0020363461 -384.72246 0 1414800 -384.72246 -384.72246 0.0064592588 -0.0037902462 0.0092191827 0.01394884 -384.72246 0 1414900 -384.72246 -384.72246 0.0056320765 0.00062054949 0.011338268 0.004937412 -384.72246 0 1415000 -384.72246 -384.72246 2.0601127e-06 -2.0716174e-07 -8.3726053e-06 1.4760105e-05 -384.72246 0 1415082 -384.72246 -384.72246 1.8497272e-07 1.0617715e-06 -8.8585006e-07 3.7899672e-07 -384.72246 0 Loop time of 1.00422 on 1 procs for 900 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 = -384.722452647 -384.722464792 -384.722464792 Force two-norm initial, final = 0.0448097 1.11352e-09 Force max component initial, final = 0.0381995 8.1988e-10 Final line search alpha, max atom move = 1 8.1988e-10 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87601 | 0.87601 | 0.87601 | 0.0 | 87.23 Neigh | 0.0057571 | 0.0057571 | 0.0057571 | 0.0 | 0.57 Comm | 0.028341 | 0.028341 | 0.028341 | 0.0 | 2.82 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.09 Other | | 0.09298 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 1415082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415082 -384.73101 -384.73101 -21.903195 25.101781 -11.956692 -78.854674 -384.73101 0 1415100 -384.7311 -384.7311 9.1644327 3.7177143 29.651263 -5.8756794 -384.7311 0 1415200 -384.73111 -384.73111 -0.85361418 -0.51393245 -1.5225399 -0.52437016 -384.73111 0 1415300 -384.73111 -384.73111 0.1411275 0.086816979 -0.23859712 0.57516264 -384.73111 0 1415400 -384.73111 -384.73111 0.14525661 0.19494069 0.18245724 0.058371888 -384.73111 0 1415500 -384.73111 -384.73111 -0.080155389 -0.017743517 -0.022857735 -0.19986492 -384.73111 0 1415600 -384.73111 -384.73111 -0.069807199 -0.11340472 -0.14835632 0.052339445 -384.73111 0 1415700 -384.73111 -384.73111 -0.026104766 -0.045802202 -0.012739134 -0.019772964 -384.73111 0 1415800 -384.73111 -384.73111 0.016643835 -0.015493463 0.072354427 -0.0069294586 -384.73111 0 1415900 -384.73111 -384.73111 -0.0035591296 -0.0037472458 -0.0046617216 -0.0022684215 -384.73111 0 1416000 -384.73111 -384.73111 -0.002831078 -0.0024348339 -0.0041745283 -0.0018838717 -384.73111 0 1416100 -384.73111 -384.73111 -0.00083262847 -0.00092683641 -0.00067188081 -0.00089916819 -384.73111 0 1416200 -384.73111 -384.73111 0.00015748374 0.00026494502 0.00010536943 0.00010213676 -384.73111 0 1416300 -384.73111 -384.73111 6.8097226e-08 1.0350816e-07 1.218465e-07 -2.1062979e-08 -384.73111 0 1416323 -384.73111 -384.73111 -8.1350158e-10 -1.4441025e-09 -2.8802128e-09 1.8838106e-09 -384.73111 0 Loop time of 1.41567 on 1 procs for 1241 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.731014816 -384.731107823 -384.731107823 Force two-norm initial, final = 0.0743617 6.87538e-12 Force max component initial, final = 0.0608908 2.22403e-12 Final line search alpha, max atom move = 1 2.22403e-12 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2339 | 1.2339 | 1.2339 | 0.0 | 87.16 Neigh | 0.0086844 | 0.0086844 | 0.0086844 | 0.0 | 0.61 Comm | 0.040127 | 0.040127 | 0.040127 | 0.0 | 2.83 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.02 Modify | 0.001359 | 0.001359 | 0.001359 | 0.0 | 0.10 Other | | 0.1313 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 1416323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416323 -384.74744 -384.74744 -74.628166 6.5012214 -27.093835 -203.29188 -384.74744 0 1416400 -384.74777 -384.74777 -3.4544809 -3.6691654 -2.090478 -4.6037994 -384.74777 0 1416500 -384.74778 -384.74778 -1.0111696 -2.7005334 0.014281605 -0.3472569 -384.74778 0 1416600 -384.74778 -384.74778 -0.098186157 0.040854693 0.046768074 -0.38218124 -384.74778 0 1416700 -384.74778 -384.74778 0.021403051 0.075451808 -0.071520353 0.060277699 -384.74778 0 1416800 -384.74778 -384.74778 0.02907663 0.0032929913 0.018882191 0.065054707 -384.74778 0 1416830 -384.74778 -384.74778 0.064735683 0.04923851 0.13439408 0.010574456 -384.74778 0 Loop time of 0.595699 on 1 procs for 507 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 = -384.747440108 -384.747776052 -384.747776052 Force two-norm initial, final = 0.171187 0.000112805 Force max component initial, final = 0.156976 0.000103766 Final line search alpha, max atom move = 1 0.000103766 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50493 | 0.50493 | 0.50493 | 0.0 | 84.76 Neigh | 0.018298 | 0.018298 | 0.018298 | 0.0 | 3.07 Comm | 0.017655 | 0.017655 | 0.017655 | 0.0 | 2.96 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.10 Other | | 0.05415 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 1416830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416830 -384.77134 -384.77134 -117.20291 6.2458611 -38.543716 -319.31088 -384.77134 0 1416900 -384.77203 -384.77203 -5.6844934 -1.742867 -6.8356546 -8.4749586 -384.77203 0 1417000 -384.77205 -384.77205 0.74028174 1.1571745 1.5983405 -0.53466977 -384.77205 0 1417100 -384.77205 -384.77205 0.62755285 1.4131297 -0.3343945 0.8039233 -384.77205 0 1417200 -384.77205 -384.77205 0.43871501 0.20655372 1.1295241 -0.019932757 -384.77205 0 1417300 -384.77205 -384.77205 0.064846131 0.14301912 0.24139323 -0.18987396 -384.77205 0 1417400 -384.77205 -384.77205 0.069180468 0.025384318 0.13200922 0.05014787 -384.77205 0 1417500 -384.77205 -384.77205 0.074834238 0.072959513 0.03718793 0.11435527 -384.77205 0 1417600 -384.77205 -384.77205 -0.0011697065 -0.00069129739 -0.003513431 0.00069560901 -384.77205 0 1417700 -384.77205 -384.77205 3.5576881e-05 8.4607863e-05 0.00016825012 -0.00014612734 -384.77205 0 1417800 -384.77205 -384.77205 -2.4687355e-06 -4.2127485e-06 -2.7203783e-05 2.4010325e-05 -384.77205 0 1417900 -384.77205 -384.77205 -6.4099026e-09 2.8571039e-08 1.8971639e-08 -6.6772385e-08 -384.77205 0 1417920 -384.77205 -384.77205 -1.1164658e-08 5.5958187e-08 -5.3524184e-09 -8.4099744e-08 -384.77205 0 Loop time of 1.2227 on 1 procs for 1090 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.771344468 -384.772047075 -384.772047075 Force two-norm initial, final = 0.264517 1.08347e-10 Force max component initial, final = 0.246542 6.49367e-11 Final line search alpha, max atom move = 1 6.49367e-11 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0563 | 1.0563 | 1.0563 | 0.0 | 86.39 Neigh | 0.016214 | 0.016214 | 0.016214 | 0.0 | 1.33 Comm | 0.035364 | 0.035364 | 0.035364 | 0.0 | 2.89 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.02 Modify | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 0.09 Other | | 0.1134 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 1417920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417920 -384.80198 -384.80198 -134.64927 44.039757 -44.841439 -403.14614 -384.80198 0 1418000 -384.80306 -384.80306 9.7322519 10.260653 13.450311 5.4857909 -384.80306 0 1418100 -384.80307 -384.80307 0.32917649 0.4055025 0.28380564 0.29822133 -384.80307 0 1418200 -384.80307 -384.80307 -0.34186335 -1.1284451 0.052834324 0.050020759 -384.80307 0 1418300 -384.80307 -384.80307 -0.001682187 -0.0074608878 -0.00138678 0.0038011068 -384.80307 0 1418400 -384.80307 -384.80307 0.020173628 0.016465743 0.025066211 0.018988929 -384.80307 0 1418412 -384.80307 -384.80307 -6.9190083e-05 0.00010740463 -0.0046108053 0.0042958304 -384.80307 0 Loop time of 0.570498 on 1 procs for 492 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 = -384.801980534 -384.803071666 -384.803071666 Force two-norm initial, final = 0.333828 5.50514e-06 Force max component initial, final = 0.311228 3.55889e-06 Final line search alpha, max atom move = 1 3.55889e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47448 | 0.47448 | 0.47448 | 0.0 | 83.17 Neigh | 0.027092 | 0.027092 | 0.027092 | 0.0 | 4.75 Comm | 0.017437 | 0.017437 | 0.017437 | 0.0 | 3.06 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.09 Other | | 0.05088 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418412 -384.83809 -384.83809 -136.13278 99.864842 -50.418013 -457.84518 -384.83809 0 1418500 -384.83945 -384.83945 -4.3751206 -11.712502 -7.2749155 5.8620554 -384.83945 0 1418600 -384.83946 -384.83946 -1.1984662 -0.63364346 -0.67256967 -2.2891855 -384.83946 0 1418700 -384.83947 -384.83947 -0.69490296 -0.56588592 -0.38092515 -1.1378978 -384.83947 0 1418800 -384.83947 -384.83947 0.1152829 0.19933166 0.12333141 0.023185621 -384.83947 0 1418900 -384.83947 -384.83947 0.025163835 0.056120604 0.0066589458 0.012711954 -384.83947 0 1419000 -384.83947 -384.83947 0.007604433 0.01418223 0.0038337306 0.0047973384 -384.83947 0 1419100 -384.83947 -384.83947 0.0014625388 0.0013857512 0.00084607705 0.0021557882 -384.83947 0 1419200 -384.83947 -384.83947 7.0862764e-05 6.8470773e-05 7.1116024e-05 7.3001495e-05 -384.83947 0 1419300 -384.83947 -384.83947 -6.7789099e-08 -7.0578429e-08 -5.2736951e-08 -8.0051916e-08 -384.83947 0 1419344 -384.83947 -384.83947 -2.0997348e-09 -1.1968748e-08 1.2312496e-09 4.4382936e-09 -384.83947 0 Loop time of 1.08673 on 1 procs for 932 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 = -384.838088361 -384.839465166 -384.839465166 Force two-norm initial, final = 0.384229 1.27575e-11 Force max component initial, final = 0.353394 9.23547e-12 Final line search alpha, max atom move = 1 9.23547e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92785 | 0.92785 | 0.92785 | 0.0 | 85.38 Neigh | 0.026042 | 0.026042 | 0.026042 | 0.0 | 2.40 Comm | 0.031753 | 0.031753 | 0.031753 | 0.0 | 2.92 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.10 Other | | 0.09984 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419344 -384.87761 -384.87761 -135.5915 145.86726 -57.233473 -495.40828 -384.87761 0 1419400 -384.87916 -384.87916 2.5959023 20.815971 -8.9358413 -4.0924232 -384.87916 0 1419500 -384.87922 -384.87922 0.81035752 1.0503569 -0.72288501 2.1036007 -384.87922 0 1419600 -384.87923 -384.87923 0.44632395 0.36300933 -0.61116454 1.5871271 -384.87923 0 1419700 -384.87923 -384.87923 0.098143517 -0.35842946 -0.10142665 0.75428666 -384.87923 0 1419800 -384.87923 -384.87923 0.055510592 0.088439924 0.12154846 -0.043456606 -384.87923 0 1419881 -384.87923 -384.87923 -0.036291929 -0.058833198 0.023258778 -0.073301368 -384.87923 0 Loop time of 0.649429 on 1 procs for 537 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 = -384.877613355 -384.879226655 -384.879226655 Force two-norm initial, final = 0.422031 7.83081e-05 Force max component initial, final = 0.382327 5.65791e-05 Final line search alpha, max atom move = 1 5.65791e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52641 | 0.52641 | 0.52641 | 0.0 | 81.06 Neigh | 0.045458 | 0.045458 | 0.045458 | 0.0 | 7.00 Comm | 0.0203 | 0.0203 | 0.0203 | 0.0 | 3.13 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.08 Other | | 0.05661 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419881 -384.91791 -384.91791 -128.40826 173.51209 -58.787861 -499.94901 -384.91791 0 1419900 -384.91935 -384.91935 -0.12583726 -58.764688 167.2008 -108.81363 -384.91935 0 1420000 -384.91954 -384.91954 -0.44307477 -1.8300696 -1.6320313 2.1328766 -384.91954 0 1420100 -384.91954 -384.91954 3.1832598 1.0009874 5.6250881 2.9237037 -384.91954 0 1420200 -384.91954 -384.91954 0.1187583 0.6630426 -0.36587868 0.059110968 -384.91954 0 1420300 -384.91954 -384.91954 -0.13687813 -0.088598851 -0.19053968 -0.13149585 -384.91954 0 1420400 -384.91954 -384.91954 -0.00160622 -0.00040762816 -0.0070806612 0.0026696295 -384.91954 0 1420500 -384.91954 -384.91954 2.8180386e-05 0.00023263242 -1.787924e-05 -0.00013021203 -384.91954 0 1420504 -384.91954 -384.91954 0.00030418731 0.00032844568 0.00026372321 0.00032039305 -384.91954 0 Loop time of 0.742884 on 1 procs for 623 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 = -384.917914705 -384.919544172 -384.919544172 Force two-norm initial, final = 0.431121 4.16212e-07 Force max component initial, final = 0.385764 2.53328e-07 Final line search alpha, max atom move = 1 2.53328e-07 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61998 | 0.61998 | 0.61998 | 0.0 | 83.46 Neigh | 0.03166 | 0.03166 | 0.03166 | 0.0 | 4.26 Comm | 0.02262 | 0.02262 | 0.02262 | 0.0 | 3.04 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.10 Other | | 0.06773 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420504 -384.95527 -384.95527 -114.00916 180.39585 -58.256487 -464.16684 -384.95527 0 1420600 -384.95664 -384.95664 -3.8687629 -3.282284 0.46461926 -8.7886239 -384.95664 0 1420700 -384.95665 -384.95665 0.30351707 0.56052672 0.0049728726 0.34505161 -384.95665 0 1420800 -384.95665 -384.95665 0.99635657 1.3789975 1.2252864 0.38478589 -384.95665 0 1420900 -384.95665 -384.95665 -0.030613333 0.028789249 0.16169084 -0.28232009 -384.95665 0 1421000 -384.95665 -384.95665 0.46701706 0.046828266 0.57930291 0.77491999 -384.95665 0 1421100 -384.95665 -384.95665 -0.011554059 0.0006069897 0.001726179 -0.036995347 -384.95665 0 1421118 -384.95665 -384.95665 0.029494123 0.0075996186 0.027576191 0.053306558 -384.95665 0 Loop time of 0.697197 on 1 procs for 614 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 = -384.955271152 -384.956648136 -384.956648136 Force two-norm initial, final = 0.404556 4.75428e-05 Force max component initial, final = 0.358098 4.11335e-05 Final line search alpha, max atom move = 1 4.11335e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58984 | 0.58984 | 0.58984 | 0.0 | 84.60 Neigh | 0.022385 | 0.022385 | 0.022385 | 0.0 | 3.21 Comm | 0.020942 | 0.020942 | 0.020942 | 0.0 | 3.00 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.09 Other | | 0.06324 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 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 : 1421118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421118 -384.98531 -384.98531 -84.521928 171.23883 -51.761381 -373.04324 -384.98531 0 1421200 -384.98619 -384.98619 -7.0381397 -18.024268 -5.9280125 2.8378614 -384.98619 0 1421300 -384.9862 -384.9862 0.49522358 1.1384186 -0.090179066 0.43743119 -384.9862 0 1421400 -384.9862 -384.9862 0.38784806 0.95121963 0.048435912 0.16388863 -384.9862 0 1421500 -384.9862 -384.9862 0.35789784 0.33397561 0.37067368 0.36904423 -384.9862 0 1421600 -384.9862 -384.9862 0.0031305746 0.022950679 -0.10698254 0.093423585 -384.9862 0 1421676 -384.9862 -384.9862 0.011447426 0.01499399 -0.0057080054 0.025056295 -384.9862 0 Loop time of 0.697607 on 1 procs for 558 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 = -384.985312253 -384.986198587 -384.986198587 Force two-norm initial, final = 0.33253 3.05892e-05 Force max component initial, final = 0.287755 1.93313e-05 Final line search alpha, max atom move = 1 1.93313e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5897 | 0.5897 | 0.5897 | 0.0 | 84.53 Neigh | 0.020978 | 0.020978 | 0.020978 | 0.0 | 3.01 Comm | 0.020723 | 0.020723 | 0.020723 | 0.0 | 2.97 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.10 Other | | 0.06542 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 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 : 1421676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421676 -385.00363 -385.00363 -44.863546 137.89165 -45.735459 -226.74683 -385.00363 0 1421700 -385.00391 -385.00391 -4.3511116 1.0494829 -6.1297101 -7.9731077 -385.00391 0 1421800 -385.00394 -385.00394 -1.4645384 -0.16952849 -0.8186349 -3.4054517 -385.00394 0 1421900 -385.00394 -385.00394 0.055283958 0.14721406 0.28913041 -0.2704926 -385.00394 0 1422000 -385.00394 -385.00394 -0.078540589 -0.012313785 0.023760877 -0.24706886 -385.00394 0 1422100 -385.00394 -385.00394 0.040502271 0.021843596 0.080263599 0.019399616 -385.00394 0 1422200 -385.00394 -385.00394 0.0016396417 0.0024361137 0.0029336131 -0.00045080174 -385.00394 0 1422300 -385.00394 -385.00394 0.0024907292 0.0018963145 0.0033710533 0.0022048199 -385.00394 0 1422400 -385.00394 -385.00394 -1.9318554e-06 -5.3041394e-06 -6.1762351e-06 5.6848082e-06 -385.00394 0 1422500 -385.00394 -385.00394 9.4318797e-09 1.2184959e-08 4.4511748e-09 1.1659505e-08 -385.00394 0 1422523 -385.00394 -385.00394 4.0359286e-09 1.4755614e-09 3.6096182e-09 7.0226062e-09 -385.00394 0 Loop time of 0.959371 on 1 procs for 847 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 = -385.003628384 -385.003943745 -385.003943745 Force two-norm initial, final = 0.214901 1.41497e-11 Force max component initial, final = 0.174888 5.41722e-12 Final line search alpha, max atom move = 1 5.41722e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82003 | 0.82003 | 0.82003 | 0.0 | 85.48 Neigh | 0.0216 | 0.0216 | 0.0216 | 0.0 | 2.25 Comm | 0.028255 | 0.028255 | 0.028255 | 0.0 | 2.95 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.10 Other | | 0.08835 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 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 : 1422523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422523 -385.00687 -385.00687 2.3701942 85.648375 -37.730835 -40.806957 -385.00687 0 1422600 -385.0069 -385.0069 -1.802603 -2.6372392 -3.373745 0.60317526 -385.0069 0 1422700 -385.0069 -385.0069 -1.0943511 -2.1519892 -1.3584086 0.22734442 -385.0069 0 1422800 -385.0069 -385.0069 -0.3400613 -0.30136791 -0.13948556 -0.57933043 -385.0069 0 1422900 -385.0069 -385.0069 0.12031658 0.10383694 0.18406135 0.073051463 -385.0069 0 1423000 -385.0069 -385.0069 0.0035301686 -0.004651752 0.015974609 -0.00073235121 -385.0069 0 1423100 -385.0069 -385.0069 0.0033930353 0.0050779404 0.0074023921 -0.0023012268 -385.0069 0 1423200 -385.0069 -385.0069 0.0017522011 0.0037899519 0.0002323497 0.0012343017 -385.0069 0 1423300 -385.0069 -385.0069 -4.1528479e-06 5.9144477e-06 5.2896979e-06 -2.3662689e-05 -385.0069 0 1423360 -385.0069 -385.0069 -5.912567e-08 -6.29238e-08 -7.1129962e-08 -4.3323249e-08 -385.0069 0 Loop time of 0.899802 on 1 procs for 837 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 = -385.006874613 -385.006904326 -385.006904326 Force two-norm initial, final = 0.0803788 9.60976e-11 Force max component initial, final = 0.066057 5.48629e-11 Final line search alpha, max atom move = 1 5.48629e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78509 | 0.78509 | 0.78509 | 0.0 | 87.25 Neigh | 0.0044248 | 0.0044248 | 0.0044248 | 0.0 | 0.49 Comm | 0.025648 | 0.025648 | 0.025648 | 0.0 | 2.85 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.10 Other | | 0.08359 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 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 : 1423360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423360 -384.99404 -384.99404 56.347866 25.689847 -26.265651 169.6194 -384.99404 0 1423400 -384.99426 -384.99426 -0.92253152 1.006379 1.7267983 -5.5007719 -384.99426 0 1423500 -384.99427 -384.99427 0.56090431 0.87039779 1.1218662 -0.30955104 -384.99427 0 1423600 -384.99427 -384.99427 -0.10318872 -0.035875463 -0.08078703 -0.19290367 -384.99427 0 1423700 -384.99427 -384.99427 0.004733015 0.021175703 -0.003470681 -0.0035059775 -384.99427 0 1423800 -384.99427 -384.99427 0.0030457258 -0.00091254593 0.0036147431 0.0064349801 -384.99427 0 1423900 -384.99427 -384.99427 1.3070383e-05 5.805742e-05 6.5835563e-06 -2.5429826e-05 -384.99427 0 1424000 -384.99427 -384.99427 3.3907146e-05 8.2642603e-05 7.796203e-06 1.1282634e-05 -384.99427 0 1424100 -384.99427 -384.99427 -4.4647906e-09 -8.7283799e-07 4.7109008e-07 3.8835354e-07 -384.99427 0 1424106 -384.99427 -384.99427 -4.9485102e-07 1.8788393e-09 -9.1675623e-07 -5.6967568e-07 -384.99427 0 Loop time of 0.832161 on 1 procs for 746 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 = -384.994044401 -384.99426822 -384.99426822 Force two-norm initial, final = 0.143946 8.66775e-10 Force max component initial, final = 0.130821 7.07123e-10 Final line search alpha, max atom move = 1 7.07123e-10 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7131 | 0.7131 | 0.7131 | 0.0 | 85.69 Neigh | 0.01717 | 0.01717 | 0.01717 | 0.0 | 2.06 Comm | 0.024431 | 0.024431 | 0.024431 | 0.0 | 2.94 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.10 Other | | 0.0765 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 1424106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424106 -384.9667 -384.9667 105.41195 -35.607736 -12.904447 364.74802 -384.9667 0 1424200 -384.96758 -384.96758 6.3129263 7.131544 -1.7071066 13.514341 -384.96758 0 1424300 -384.96758 -384.96758 1.3197285 1.1422486 3.6643938 -0.84745691 -384.96758 0 1424400 -384.96758 -384.96758 0.5814076 0.29360351 -0.42530754 1.8759268 -384.96758 0 1424500 -384.96758 -384.96758 0.092391117 0.18458685 -0.15094664 0.24353314 -384.96758 0 1424600 -384.96758 -384.96758 0.074959942 -0.012227856 0.22154276 0.015564918 -384.96758 0 1424700 -384.96758 -384.96758 0.097938637 0.10331477 0.089253801 0.10124734 -384.96758 0 1424800 -384.96758 -384.96758 0.11879196 0.051885814 0.10762558 0.19686447 -384.96758 0 1424900 -384.96758 -384.96758 0.0083564499 0.010623219 -0.00055714257 0.015003274 -384.96758 0 1425000 -384.96758 -384.96758 0.0035150413 0.0026398667 0.0047484001 0.0031568571 -384.96758 0 1425100 -384.96758 -384.96758 1.7143611e-05 1.5773576e-05 2.1820486e-05 1.3836771e-05 -384.96758 0 1425200 -384.96758 -384.96758 4.2170657e-08 4.088643e-07 6.2128143e-07 -9.0363376e-07 -384.96758 0 1425244 -384.96758 -384.96758 -7.506674e-09 1.9343689e-09 -1.0582604e-08 -1.3871787e-08 -384.96758 0 Loop time of 1.24966 on 1 procs for 1138 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 = -384.96670395 -384.967583615 -384.967583615 Force two-norm initial, final = 0.300788 1.39449e-11 Force max component initial, final = 0.281331 1.06979e-11 Final line search alpha, max atom move = 1 1.06979e-11 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.08 | 1.08 | 1.08 | 0.0 | 86.42 Neigh | 0.017524 | 0.017524 | 0.017524 | 0.0 | 1.40 Comm | 0.036212 | 0.036212 | 0.036212 | 0.0 | 2.90 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.0011816 | 0.0011816 | 0.0011816 | 0.0 | 0.09 Other | | 0.1146 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 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 : 1425244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425244 -384.92837 -384.92837 137.02519 -97.884198 -3.2294231 512.1892 -384.92837 0 1425300 -384.93 -384.93 -29.725548 -55.811861 -16.770068 -16.594716 -384.93 0 1425400 -384.93005 -384.93005 -0.43003583 -0.025555517 -1.103931 -0.16062095 -384.93005 0 1425500 -384.93005 -384.93005 0.34017911 0.38360291 0.35895486 0.27797955 -384.93005 0 1425600 -384.93005 -384.93005 0.029214753 -0.0016217082 -0.032554067 0.12182003 -384.93005 0 1425700 -384.93005 -384.93005 -0.028364356 -0.036029846 -0.031611335 -0.017451886 -384.93005 0 1425800 -384.93005 -384.93005 -9.5580618e-05 0.00037152035 0.00032571295 -0.00098397516 -384.93005 0 1425900 -384.93005 -384.93005 0.00024498666 0.00038739344 0.00020628244 0.00014128409 -384.93005 0 1426000 -384.93005 -384.93005 -1.4434241e-06 -2.0398859e-05 1.5839751e-05 2.2883544e-07 -384.93005 0 1426055 -384.93005 -384.93005 1.0575153e-08 9.8105378e-09 3.7999041e-09 1.8115018e-08 -384.93005 0 Loop time of 0.988259 on 1 procs for 811 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 = -384.928368228 -384.930046869 -384.930046869 Force two-norm initial, final = 0.426309 1.78531e-11 Force max component initial, final = 0.395094 1.3971e-11 Final line search alpha, max atom move = 1 1.3971e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82192 | 0.82192 | 0.82192 | 0.0 | 83.17 Neigh | 0.045064 | 0.045064 | 0.045064 | 0.0 | 4.56 Comm | 0.030054 | 0.030054 | 0.030054 | 0.0 | 3.04 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.09 Other | | 0.09011 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426055 -384.88311 -384.88311 152.73566 -151.33562 3.6740673 605.86853 -384.88311 0 1426100 -384.88526 -384.88526 6.5547142 2.6292638 5.5919022 11.442977 -384.88526 0 1426200 -384.88531 -384.88531 -0.86288991 0.51488581 -1.1477325 -1.9558231 -384.88531 0 1426300 -384.88531 -384.88531 -0.60087875 -0.88243388 -0.32627871 -0.59392366 -384.88531 0 1426400 -384.88531 -384.88531 -0.6435997 -0.10923606 -0.84423022 -0.97733281 -384.88531 0 1426500 -384.88531 -384.88531 0.10326834 0.062996652 0.055107261 0.19170111 -384.88531 0 1426600 -384.88531 -384.88531 -0.026657578 -0.036956176 -0.03327436 -0.0097421977 -384.88531 0 1426700 -384.88531 -384.88531 -3.1732644e-05 -5.2827197e-05 -5.3707657e-05 1.1336921e-05 -384.88531 0 1426717 -384.88531 -384.88531 -0.00030303632 -0.00027008929 -0.00024463942 -0.00039438026 -384.88531 0 Loop time of 0.785081 on 1 procs for 662 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 = -384.883110454 -384.885310933 -384.885310933 Force two-norm initial, final = 0.509945 4.33571e-07 Force max component initial, final = 0.467428 3.04198e-07 Final line search alpha, max atom move = 1 3.04198e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6589 | 0.6589 | 0.6589 | 0.0 | 83.93 Neigh | 0.029526 | 0.029526 | 0.029526 | 0.0 | 3.76 Comm | 0.023981 | 0.023981 | 0.023981 | 0.0 | 3.05 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.10 Other | | 0.07172 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 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 : 1426717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426717 -384.83442 -384.83442 154.75053 -186.27562 9.5967121 640.93048 -384.83442 0 1426800 -384.83689 -384.83689 33.326996 3.4647566 37.528287 58.987944 -384.83689 0 1426900 -384.8369 -384.8369 -0.61642716 -0.59882136 -0.6434838 -0.60697633 -384.8369 0 1427000 -384.8369 -384.8369 0.33629958 -0.18120336 0.65534539 0.53475671 -384.8369 0 1427100 -384.8369 -384.8369 -0.15160604 0.086285178 0.055214133 -0.59631745 -384.8369 0 1427200 -384.8369 -384.8369 -0.075649563 -0.040552804 0.0091247648 -0.19552065 -384.8369 0 1427300 -384.8369 -384.8369 -0.011806707 -0.035796618 -0.017447628 0.017824124 -384.8369 0 1427400 -384.8369 -384.8369 -0.0091206485 -0.013055041 0.0019025141 -0.016209419 -384.8369 0 1427500 -384.8369 -384.8369 -5.746779e-06 0.00010638482 0.00014946086 -0.00027308602 -384.8369 0 1427600 -384.8369 -384.8369 -2.2928207e-08 -8.4001577e-08 -6.4085674e-08 7.9302629e-08 -384.8369 0 1427684 -384.8369 -384.8369 -3.0303804e-10 -3.0260231e-09 -3.0373058e-09 5.1542148e-09 -384.8369 0 Loop time of 1.06068 on 1 procs for 967 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 = -384.834422606 -384.836902069 -384.836902069 Force two-norm initial, final = 0.544838 1.15191e-11 Force max component initial, final = 0.494555 3.97624e-12 Final line search alpha, max atom move = 1 3.97624e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90097 | 0.90097 | 0.90097 | 0.0 | 84.94 Neigh | 0.030682 | 0.030682 | 0.030682 | 0.0 | 2.89 Comm | 0.031636 | 0.031636 | 0.031636 | 0.0 | 2.98 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.09 Other | | 0.09624 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427684 -384.7857 -384.7857 160.83962 -184.84407 19.197283 648.16564 -384.7857 0 1427700 -384.78792 -384.78792 43.581149 46.348527 48.359032 36.03589 -384.78792 0 1427800 -384.7881 -384.7881 1.7469131 3.9861848 4.7757928 -3.5212384 -384.7881 0 1427900 -384.78811 -384.78811 4.1177505 8.7387622 9.1549476 -5.5404582 -384.78811 0 1428000 -384.78811 -384.78811 0.059506641 -0.25744347 0.25421788 0.18174552 -384.78811 0 1428100 -384.78811 -384.78811 -1.1957725 -2.9344139 -0.12091167 -0.5319918 -384.78811 0 1428200 -384.78811 -384.78811 -0.40453979 -1.2070684 0.10041812 -0.10696913 -384.78811 0 1428300 -384.78811 -384.78811 -0.64806294 -0.72233223 -1.4558503 0.23399372 -384.78811 0 1428400 -384.78811 -384.78811 0.019419935 0.019008174 0.014646982 0.024604649 -384.78811 0 1428500 -384.78811 -384.78811 -0.00046938935 -0.00032796031 -0.00039559165 -0.00068461607 -384.78811 0 1428600 -384.78811 -384.78811 -0.00058722648 -0.00054873233 -0.00044816992 -0.00076477719 -384.78811 0 1428700 -384.78811 -384.78811 -9.9644593e-07 -7.963445e-07 -7.2969606e-07 -1.4632972e-06 -384.78811 0 1428720 -384.78811 -384.78811 3.768353e-07 -8.6661068e-07 2.8662589e-07 1.7104907e-06 -384.78811 0 Loop time of 1.24499 on 1 procs for 1036 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 = -384.785703499 -384.788112082 -384.788112082 Force two-norm initial, final = 0.549968 1.55896e-09 Force max component initial, final = 0.500225 1.31981e-09 Final line search alpha, max atom move = 1 1.31981e-09 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0012 | 1.0012 | 1.0012 | 0.0 | 80.42 Neigh | 0.09348 | 0.09348 | 0.09348 | 0.0 | 7.51 Comm | 0.039888 | 0.039888 | 0.039888 | 0.0 | 3.20 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.02 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.09 Other | | 0.1091 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 172 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428720 -384.81658 -384.81658 -140.54659 -31.221193 13.328212 -403.7468 -384.81658 0 1428800 -384.81747 -384.81747 -3.6852709 -10.322365 -0.74662979 0.013182381 -384.81747 0 1428900 -384.81747 -384.81747 -1.521065 -3.19813 -0.9249452 -0.44011976 -384.81747 0 1429000 -384.81747 -384.81747 0.022100346 -0.0203926 -0.029290245 0.11598388 -384.81747 0 1429100 -384.81747 -384.81747 -0.010949377 -0.010460462 -0.012724101 -0.009663569 -384.81747 0 1429131 -384.81747 -384.81747 -0.0026853722 -0.0089551579 0.040198457 -0.039299415 -384.81747 0 Loop time of 0.521812 on 1 procs for 411 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 = -384.816581865 -384.817473818 -384.817473818 Force two-norm initial, final = 0.328004 4.41558e-05 Force max component initial, final = 0.311646 3.10221e-05 Final line search alpha, max atom move = 1 3.10221e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42226 | 0.42226 | 0.42226 | 0.0 | 80.92 Neigh | 0.035615 | 0.035615 | 0.035615 | 0.0 | 6.83 Comm | 0.016572 | 0.016572 | 0.016572 | 0.0 | 3.18 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.10 Other | | 0.04676 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 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 : 1429131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429131 -384.77042 -384.77042 160.88734 -154.4814 34.954682 602.18874 -384.77042 0 1429200 -384.77244 -384.77244 0.29603329 22.385815 -7.7248272 -13.772888 -384.77244 0 1429300 -384.77246 -384.77246 -0.87762625 -4.2540388 0.72853963 0.89262045 -384.77246 0 1429400 -384.77246 -384.77246 -0.903799 -0.9484834 -0.71511208 -1.0478015 -384.77246 0 1429500 -384.77246 -384.77246 -0.083254946 0.23083737 0.096239645 -0.57684185 -384.77246 0 1429600 -384.77246 -384.77246 0.087324388 0.0051713224 0.23581011 0.020991729 -384.77246 0 1429700 -384.77246 -384.77246 0.023130052 0.010505729 0.021916245 0.036968182 -384.77246 0 1429800 -384.77246 -384.77246 0.0010917156 -0.00010151888 0.0016102966 0.0017663691 -384.77246 0 1429900 -384.77246 -384.77246 -1.153018e-05 -1.0827813e-05 -1.2804855e-05 -1.0957871e-05 -384.77246 0 1430000 -384.77246 -384.77246 4.0926042e-08 6.7336857e-08 2.7046845e-08 2.8394424e-08 -384.77246 0 1430059 -384.77246 -384.77246 -2.2320079e-09 4.2597035e-09 -3.1090161e-09 -7.8467111e-09 -384.77246 0 Loop time of 1.07711 on 1 procs for 928 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 = -384.770422585 -384.772463657 -384.772463657 Force two-norm initial, final = 0.507425 8.82409e-12 Force max component initial, final = 0.464749 6.05484e-12 Final line search alpha, max atom move = 1 6.05484e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92123 | 0.92123 | 0.92123 | 0.0 | 85.53 Neigh | 0.022975 | 0.022975 | 0.022975 | 0.0 | 2.13 Comm | 0.03173 | 0.03173 | 0.03173 | 0.0 | 2.95 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.10 Other | | 0.09996 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 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 : 1430059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430059 -384.73014 -384.73014 172.92844 -92.176169 34.970065 575.99143 -384.73014 0 1430100 -384.73185 -384.73185 -5.6603888 -15.903163 7.6367406 -8.7147444 -384.73185 0 1430200 -384.73192 -384.73192 1.2045778 1.2574112 1.4958663 0.86045585 -384.73192 0 1430300 -384.73193 -384.73193 0.88537993 1.1791704 2.2270027 -0.75003329 -384.73193 0 1430400 -384.73193 -384.73193 0.22252914 -0.01121488 0.40930485 0.26949744 -384.73193 0 1430500 -384.73193 -384.73193 0.068234917 0.1293856 0.083727559 -0.0084084079 -384.73193 0 1430600 -384.73193 -384.73193 -0.0035678112 -0.0049439679 -0.0040176298 -0.0017418357 -384.73193 0 1430675 -384.73193 -384.73193 0.020961995 0.019818698 0.032005756 0.011061532 -384.73193 0 Loop time of 0.660365 on 1 procs for 616 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 = -384.730138643 -384.73192518 -384.73192518 Force two-norm initial, final = 0.475383 3.07917e-05 Force max component initial, final = 0.444611 2.47101e-05 Final line search alpha, max atom move = 1 2.47101e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55391 | 0.55391 | 0.55391 | 0.0 | 83.88 Neigh | 0.027937 | 0.027937 | 0.027937 | 0.0 | 4.23 Comm | 0.020001 | 0.020001 | 0.020001 | 0.0 | 3.03 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.09 Other | | 0.05779 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 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 : 1430675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430675 -384.69633 -384.69633 176.08575 -29.459009 33.517866 524.19839 -384.69633 0 1430700 -384.69762 -384.69762 71.469451 97.805726 69.633302 46.969324 -384.69762 0 1430800 -384.69769 -384.69769 -8.2643522 -11.738408 -10.168151 -2.8864979 -384.69769 0 1430900 -384.69769 -384.69769 0.54707241 0.21090938 0.96609275 0.4642151 -384.69769 0 1431000 -384.69769 -384.69769 0.039275349 0.012612415 0.12287439 -0.017660762 -384.69769 0 1431100 -384.69769 -384.69769 -0.0047001229 -0.018815021 -0.0024952146 0.0072098664 -384.69769 0 1431200 -384.69769 -384.69769 -0.00036256836 -0.00030466732 -0.00042304613 -0.00035999162 -384.69769 0 1431300 -384.69769 -384.69769 -8.8327836e-05 -0.0001171526 -3.8060498e-05 -0.00010977042 -384.69769 0 1431400 -384.69769 -384.69769 -1.3117641e-06 -1.9180868e-06 -9.5769303e-07 -1.0595124e-06 -384.69769 0 1431448 -384.69769 -384.69769 -2.839755e-08 -7.1885084e-09 -3.0401263e-08 -4.7602878e-08 -384.69769 0 Loop time of 0.915232 on 1 procs for 773 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 = -384.696327138 -384.697693864 -384.697693864 Force two-norm initial, final = 0.42644 4.97067e-11 Force max component initial, final = 0.404711 3.67491e-11 Final line search alpha, max atom move = 1 3.67491e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78248 | 0.78248 | 0.78248 | 0.0 | 85.50 Neigh | 0.019229 | 0.019229 | 0.019229 | 0.0 | 2.10 Comm | 0.027014 | 0.027014 | 0.027014 | 0.0 | 2.95 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.10 Other | | 0.08543 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 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 : 1431448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431448 -384.66994 -384.66994 149.60031 -6.7060841 23.808369 431.69863 -384.66994 0 1431500 -384.67083 -384.67083 11.408237 11.648471 10.773411 11.802829 -384.67083 0 1431600 -384.67085 -384.67085 6.3308283 0.48114661 0.52540341 17.985935 -384.67085 0 1431700 -384.67085 -384.67085 2.4317634 -0.24836597 -0.22552706 7.7691833 -384.67085 0 1431800 -384.67085 -384.67085 -0.063044595 -0.098536161 -0.097708327 0.0071107035 -384.67085 0 1431900 -384.67085 -384.67085 -0.043492968 -0.19186605 -0.11140714 0.17279429 -384.67085 0 1432000 -384.67085 -384.67085 -0.036387681 -0.038000315 -0.022974197 -0.04818853 -384.67085 0 1432100 -384.67085 -384.67085 0.013060318 0.029053328 0.0013581695 0.0087694577 -384.67085 0 1432103 -384.67085 -384.67085 -0.10558543 -0.18936675 -0.1465296 0.019140048 -384.67085 0 Loop time of 0.793288 on 1 procs for 655 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.669938313 -384.670853831 -384.670853831 Force two-norm initial, final = 0.349034 0.000186083 Force max component initial, final = 0.333361 0.000146261 Final line search alpha, max atom move = 1 0.000146261 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61904 | 0.61904 | 0.61904 | 0.0 | 78.03 Neigh | 0.08133 | 0.08133 | 0.08133 | 0.0 | 10.25 Comm | 0.025804 | 0.025804 | 0.025804 | 0.0 | 3.25 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.08 Other | | 0.0663 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 152 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432103 -384.65145 -384.65145 107.20584 -18.452902 13.825241 326.24519 -384.65145 0 1432200 -384.65191 -384.65191 3.5991427 1.5380621 0.4452564 8.8141096 -384.65191 0 1432300 -384.65192 -384.65192 1.8138592 -0.050181838 0.029282362 5.462477 -384.65192 0 1432400 -384.65192 -384.65192 0.88160474 0.12403441 0.40878236 2.1119974 -384.65192 0 1432500 -384.65192 -384.65192 -0.66133065 -0.90955922 0.088130936 -1.1625637 -384.65192 0 1432600 -384.65192 -384.65192 -0.33141718 -0.37662267 -0.35314405 -0.26448483 -384.65192 0 1432700 -384.65192 -384.65192 -0.025073147 -0.033908318 -0.018619192 -0.022691931 -384.65192 0 1432800 -384.65192 -384.65192 4.3938518e-05 -0.00057092757 0.00013410181 0.00056864132 -384.65192 0 1432803 -384.65192 -384.65192 0.0016120976 0.0023296679 -0.00097795229 0.0034845773 -384.65192 0 Loop time of 0.778983 on 1 procs for 700 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 = -384.651452286 -384.651921081 -384.651921081 Force two-norm initial, final = 0.262473 3.35912e-06 Force max component initial, final = 0.251975 2.69116e-06 Final line search alpha, max atom move = 1 2.69116e-06 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66118 | 0.66118 | 0.66118 | 0.0 | 84.88 Neigh | 0.023455 | 0.023455 | 0.023455 | 0.0 | 3.01 Comm | 0.023323 | 0.023323 | 0.023323 | 0.0 | 2.99 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.09 Other | | 0.07018 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 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 : 1432803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432803 -384.64099 -384.64099 65.52915 -19.165553 7.6422441 208.11076 -384.64099 0 1432900 -384.64115 -384.64115 -6.1788514 -8.9400668 -9.4064856 -0.19000186 -384.64115 0 1433000 -384.64115 -384.64115 -3.8828519 -4.968381 -5.256737 -1.4234377 -384.64115 0 1433100 -384.64115 -384.64115 0.17334813 0.0077157156 -0.03449636 0.54682503 -384.64115 0 1433200 -384.64115 -384.64115 -0.087528124 -0.15064581 -0.096738096 -0.015200469 -384.64115 0 1433300 -384.64115 -384.64115 -0.01417887 0.1153495 -0.036928918 -0.12095719 -384.64115 0 1433400 -384.64115 -384.64115 -0.0057273036 -0.0014614659 -0.0013686824 -0.014351762 -384.64115 0 1433500 -384.64115 -384.64115 0.0025624773 0.008363292 0.008085669 -0.008761529 -384.64115 0 1433600 -384.64115 -384.64115 -0.00019978521 -0.00033363106 -0.00031500896 4.9284387e-05 -384.64115 0 1433700 -384.64115 -384.64115 3.5060966e-08 -1.6031024e-07 3.319346e-07 -6.6441463e-08 -384.64115 0 1433753 -384.64115 -384.64115 1.5454583e-08 2.0027868e-08 1.2021366e-08 1.4314516e-08 -384.64115 0 Loop time of 1.12139 on 1 procs for 950 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 = -384.640988799 -384.641153277 -384.641153277 Force two-norm initial, final = 0.166155 2.18948e-11 Force max component initial, final = 0.160755 1.54721e-11 Final line search alpha, max atom move = 1 1.54721e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95062 | 0.95062 | 0.95062 | 0.0 | 84.77 Neigh | 0.03327 | 0.03327 | 0.03327 | 0.0 | 2.97 Comm | 0.032969 | 0.032969 | 0.032969 | 0.0 | 2.94 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.0010934 | 0.0010934 | 0.0010934 | 0.0 | 0.10 Other | | 0.1032 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433753 -384.63868 -384.63868 42.442457 17.135112 7.3788141 102.81345 -384.63868 0 1433800 -384.6387 -384.6387 -1.0390145 -1.8780411 -2.4429396 1.2039372 -384.6387 0 1433900 -384.6387 -384.6387 0.0055005107 0.075348102 -0.11410173 0.055255161 -384.6387 0 1434000 -384.6387 -384.6387 -0.1672581 -0.1961558 -0.2006269 -0.10499159 -384.6387 0 1434100 -384.6387 -384.6387 0.0011842857 0.012092387 -0.014382193 0.0058426637 -384.6387 0 1434200 -384.6387 -384.6387 2.022861e-05 -8.6307932e-05 0.00021749166 -7.0497901e-05 -384.6387 0 1434300 -384.6387 -384.6387 1.5825467e-06 7.8536893e-06 3.0733694e-06 -6.1794188e-06 -384.6387 0 1434400 -384.6387 -384.6387 6.8504318e-07 6.0001735e-07 7.5545028e-07 6.9966191e-07 -384.6387 0 1434481 -384.6387 -384.6387 -2.3398399e-07 -2.4180785e-07 -1.5825398e-07 -3.0189015e-07 -384.6387 0 Loop time of 0.803285 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 = energy tolerance Energy initial, next-to-last, final = -384.638675432 -384.638704106 -384.638704106 Force two-norm initial, final = 0.081843 3.24441e-10 Force max component initial, final = 0.0794234 2.33206e-10 Final line search alpha, max atom move = 1 2.33206e-10 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69338 | 0.69338 | 0.69338 | 0.0 | 86.32 Neigh | 0.012189 | 0.012189 | 0.012189 | 0.0 | 1.52 Comm | 0.023071 | 0.023071 | 0.023071 | 0.0 | 2.87 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.09 Other | | 0.07378 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 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 : 1434481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434481 -384.64451 -384.64451 15.565161 55.955086 7.7522077 -17.011811 -384.64451 0 1434500 -384.64454 -384.64454 -0.4866485 1.7936072 1.3116003 -4.565153 -384.64454 0 1434600 -384.64454 -384.64454 -0.067257194 -1.8305849 0.80792215 0.82089112 -384.64454 0 1434700 -384.64454 -384.64454 -0.23469341 -0.40488475 -0.6671241 0.36792861 -384.64454 0 1434800 -384.64454 -384.64454 -0.11210117 -0.18157496 0.019811314 -0.17453987 -384.64454 0 1434900 -384.64454 -384.64454 0.019949937 0.1675419 0.054781328 -0.16247341 -384.64454 0 1435000 -384.64454 -384.64454 0.0011936748 0.00084176522 0.0015001006 0.0012391587 -384.64454 0 1435095 -384.64454 -384.64454 -1.593749e-05 9.7599209e-05 7.3880306e-05 -0.00021929199 -384.64454 0 Loop time of 0.692786 on 1 procs for 614 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 = -384.644508626 -384.644539589 -384.644539589 Force two-norm initial, final = 0.0504487 1.98544e-07 Force max component initial, final = 0.0432271 1.69414e-07 Final line search alpha, max atom move = 1 1.69414e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59943 | 0.59943 | 0.59943 | 0.0 | 86.52 Neigh | 0.0085549 | 0.0085549 | 0.0085549 | 0.0 | 1.23 Comm | 0.019882 | 0.019882 | 0.019882 | 0.0 | 2.87 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.10 Other | | 0.06413 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 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 : 1435095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435095 -384.65826 -384.65826 -31.751839 50.36921 2.8558833 -148.48061 -384.65826 0 1435100 -384.6584 -384.6584 4.2915565 43.149976 70.303855 -100.57916 -384.6584 0 1435200 -384.65845 -384.65845 2.2242267 0.27703026 -0.0081747054 6.4038245 -384.65845 0 1435300 -384.65845 -384.65845 0.97249243 -0.35603903 -0.48300958 3.7565259 -384.65845 0 1435400 -384.65845 -384.65845 -0.15815294 0.66550117 0.78278305 -1.922743 -384.65845 0 1435500 -384.65845 -384.65845 0.010836834 -0.083446731 0.11428195 0.001675278 -384.65845 0 1435600 -384.65845 -384.65845 0.054445851 -0.046473517 -0.023868974 0.23368004 -384.65845 0 1435652 -384.65845 -384.65845 0.029556887 0.077667706 -0.050954852 0.061957808 -384.65845 0 Loop time of 0.620801 on 1 procs for 557 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 = -384.658257123 -384.658452193 -384.658452193 Force two-norm initial, final = 0.130891 9.957e-05 Force max component initial, final = 0.114707 5.9996e-05 Final line search alpha, max atom move = 1 5.9996e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52933 | 0.52933 | 0.52933 | 0.0 | 85.27 Neigh | 0.01702 | 0.01702 | 0.01702 | 0.0 | 2.74 Comm | 0.018126 | 0.018126 | 0.018126 | 0.0 | 2.92 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.10 Other | | 0.05557 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 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 : 1435652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435652 -384.67969 -384.67969 -95.863299 14.911602 -8.8314478 -293.67005 -384.67969 0 1435700 -384.68022 -384.68022 40.260006 66.518185 8.3864148 45.875419 -384.68022 0 1435800 -384.68024 -384.68024 -1.4652639 -1.6718087 -1.3611878 -1.3627952 -384.68024 0 1435900 -384.68024 -384.68024 -0.79552024 -0.17101428 -1.7479412 -0.46760524 -384.68024 0 1436000 -384.68024 -384.68024 0.1774151 0.28691219 -0.17768055 0.42301367 -384.68024 0 1436100 -384.68024 -384.68024 0.04055658 0.031805822 0.053423972 0.036439945 -384.68024 0 1436200 -384.68024 -384.68024 0.019299235 0.039869579 0.0066224963 0.01140563 -384.68024 0 1436300 -384.68024 -384.68024 0.042339537 0.018210501 0.081548141 0.027259968 -384.68024 0 1436400 -384.68024 -384.68024 0.03453162 0.032860193 0.046074756 0.024659913 -384.68024 0 1436500 -384.68024 -384.68024 0.00023973737 0.00082766415 -0.0010289625 0.00092051042 -384.68024 0 1436563 -384.68024 -384.68024 -0.000189105 -0.00032013119 6.6231985e-05 -0.0003134158 -384.68024 0 Loop time of 1.14669 on 1 procs for 911 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 = -384.679687251 -384.680240856 -384.680240856 Force two-norm initial, final = 0.241027 3.51887e-07 Force max component initial, final = 0.226862 2.47267e-07 Final line search alpha, max atom move = 1 2.47267e-07 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97717 | 0.97717 | 0.97717 | 0.0 | 85.22 Neigh | 0.034205 | 0.034205 | 0.034205 | 0.0 | 2.98 Comm | 0.032732 | 0.032732 | 0.032732 | 0.0 | 2.85 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.09 Other | | 0.1014 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 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 : 1436563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436563 -384.70869 -384.70869 -142.62776 9.1359411 -16.72306 -420.29618 -384.70869 0 1436600 -384.70968 -384.70968 54.649704 56.836251 41.137577 65.975283 -384.70968 0 1436700 -384.70974 -384.70974 5.4102973 12.455006 12.000436 -8.2245506 -384.70974 0 1436800 -384.70976 -384.70976 3.1833397 6.3127095 6.3053275 -3.0680178 -384.70976 0 1436900 -384.70976 -384.70976 2.4052018 3.5650257 3.5799742 0.070605424 -384.70976 0 1437000 -384.70976 -384.70976 -0.34862819 0.81160032 -1.5324472 -0.32503772 -384.70976 0 1437100 -384.70976 -384.70976 -0.018323342 -0.036591294 0.00083956439 -0.019218298 -384.70976 0 1437200 -384.70976 -384.70976 -0.0060086675 -0.0081911849 -0.010472342 0.00063752475 -384.70976 0 1437237 -384.70976 -384.70976 0.0022747281 0.0053540186 -0.0018654232 0.003335589 -384.70976 0 Loop time of 0.867645 on 1 procs for 674 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 = -384.708688546 -384.709758197 -384.709758197 Force two-norm initial, final = 0.342387 5.17896e-06 Force max component initial, final = 0.324642 4.13461e-06 Final line search alpha, max atom move = 1 4.13461e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65124 | 0.65124 | 0.65124 | 0.0 | 75.06 Neigh | 0.11661 | 0.11661 | 0.11661 | 0.0 | 13.44 Comm | 0.029333 | 0.029333 | 0.029333 | 0.0 | 3.38 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.08 Other | | 0.06963 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 206 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437237 -384.74497 -384.74497 -162.56145 46.095633 -21.441077 -512.33891 -384.74497 0 1437300 -384.74647 -384.74647 -15.554179 -46.2614 -10.915271 10.514133 -384.74647 0 1437400 -384.74651 -384.74651 -16.792339 -29.583984 -27.998893 7.2058598 -384.74651 0 1437500 -384.74653 -384.74653 -4.6551021 -8.3465747 -8.1208849 2.5021534 -384.74653 0 1437600 -384.74653 -384.74653 1.8287482 2.3282981 2.8122573 0.34568941 -384.74653 0 1437700 -384.74653 -384.74653 -0.19774654 -0.36697674 0.012447483 -0.23871036 -384.74653 0 1437800 -384.74653 -384.74653 -0.040874368 -0.064514793 -0.036052098 -0.022056214 -384.74653 0 1437900 -384.74653 -384.74653 -0.027444757 -0.039213658 -0.011511064 -0.031609549 -384.74653 0 1438000 -384.74653 -384.74653 0.00042797435 -0.0009122746 -0.0011614911 0.0033576888 -384.74653 0 1438100 -384.74653 -384.74653 9.8844642e-05 0.00020002438 0.00014622819 -4.9718647e-05 -384.74653 0 1438200 -384.74653 -384.74653 -3.2065172e-07 -2.4419114e-07 -2.2918101e-07 -4.88583e-07 -384.74653 0 1438267 -384.74653 -384.74653 5.5599819e-09 -7.0663434e-08 1.4852998e-07 -6.1186598e-08 -384.74653 0 Loop time of 1.29684 on 1 procs for 1030 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 = -384.744966063 -384.746531857 -384.746531857 Force two-norm initial, final = 0.418065 1.45567e-10 Force max component initial, final = 0.395662 1.14679e-10 Final line search alpha, max atom move = 1 1.14679e-10 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0318 | 1.0318 | 1.0318 | 0.0 | 79.56 Neigh | 0.11285 | 0.11285 | 0.11285 | 0.0 | 8.70 Comm | 0.040744 | 0.040744 | 0.040744 | 0.0 | 3.14 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.09 Other | | 0.1101 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 194 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438267 -384.78739 -384.78739 -164.94914 99.512552 -24.671194 -569.68878 -384.78739 0 1438300 -384.78919 -384.78919 70.499577 208.81683 46.784263 -44.102364 -384.78919 0 1438400 -384.78932 -384.78932 -0.29588177 -0.56568346 -1.3844434 1.0624816 -384.78932 0 1438500 -384.78932 -384.78932 1.9447171 2.1201697 2.1424087 1.5715728 -384.78932 0 1438600 -384.78932 -384.78932 0.17495628 -0.32794215 0.49274373 0.36006727 -384.78932 0 1438700 -384.78932 -384.78932 -0.20162058 0.0057417949 -0.37475936 -0.23584416 -384.78932 0 1438737 -384.78932 -384.78932 0.056850585 0.043511572 0.055279577 0.071760606 -384.78932 0 Loop time of 0.590656 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 = energy tolerance Energy initial, next-to-last, final = -384.787385664 -384.789321996 -384.789321996 Force two-norm initial, final = 0.469548 0.000119519 Force max component initial, final = 0.439862 5.54155e-05 Final line search alpha, max atom move = 1 5.54155e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47891 | 0.47891 | 0.47891 | 0.0 | 81.08 Neigh | 0.041426 | 0.041426 | 0.041426 | 0.0 | 7.01 Comm | 0.018492 | 0.018492 | 0.018492 | 0.0 | 3.13 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.09 Other | | 0.05119 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 75 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438737 -384.83387 -384.83387 -157.60636 145.30323 -22.02269 -596.09962 -384.83387 0 1438800 -384.836 -384.836 -1.1928545 -2.711327 3.7905001 -4.6577367 -384.836 0 1438900 -384.83604 -384.83604 -2.7905121 0.4512499 -7.065327 -1.7574594 -384.83604 0 1439000 -384.83604 -384.83604 -0.74816691 0.15084062 -0.96138101 -1.4339603 -384.83604 0 1439100 -384.83604 -384.83604 -0.036139262 -0.042648306 -0.090824488 0.02505501 -384.83604 0 1439200 -384.83604 -384.83604 -0.02619035 -0.093818599 0.0076296486 0.0076179016 -384.83604 0 1439300 -384.83604 -384.83604 -0.035798333 0.016609398 -0.027655009 -0.096349386 -384.83604 0 1439351 -384.83604 -384.83604 0.020501657 0.014275011 0.018281998 0.028947963 -384.83604 0 Loop time of 0.722427 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 = -384.833871857 -384.836040888 -384.836040888 Force two-norm initial, final = 0.497729 3.61295e-05 Force max component initial, final = 0.460158 2.23507e-05 Final line search alpha, max atom move = 1 2.23507e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6069 | 0.6069 | 0.6069 | 0.0 | 84.01 Neigh | 0.029147 | 0.029147 | 0.029147 | 0.0 | 4.03 Comm | 0.021424 | 0.021424 | 0.021424 | 0.0 | 2.97 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.09 Other | | 0.06417 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439351 -384.88148 -384.88148 -155.87419 160.88611 -23.324012 -605.18467 -384.88148 0 1439400 -384.88365 -384.88365 22.721138 17.785675 6.2597701 44.117968 -384.88365 0 1439500 -384.88373 -384.88373 -4.2974711 -10.641419 0.77017902 -3.021173 -384.88373 0 1439600 -384.88373 -384.88373 -0.88503782 -0.79030947 -0.22459654 -1.6402074 -384.88373 0 1439700 -384.88373 -384.88373 0.038712354 -0.20956592 0.042045315 0.28365767 -384.88373 0 1439800 -384.88373 -384.88373 -0.069436125 -0.034605751 -0.15937507 -0.014327551 -384.88373 0 1439900 -384.88373 -384.88373 0.0041052309 -0.011134214 -0.085417183 0.10886709 -384.88373 0 1440000 -384.88373 -384.88373 0.0061279687 0.0016736836 0.0050208929 0.01168933 -384.88373 0 1440067 -384.88373 -384.88373 -3.3470868e-05 -0.00039132443 -0.0015669004 0.0018578122 -384.88373 0 Loop time of 0.863307 on 1 procs for 716 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 = -384.881479759 -384.883731711 -384.883731711 Force two-norm initial, final = 0.507351 2.54823e-06 Force max component initial, final = 0.467081 1.43418e-06 Final line search alpha, max atom move = 1 1.43418e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72196 | 0.72196 | 0.72196 | 0.0 | 83.63 Neigh | 0.037406 | 0.037406 | 0.037406 | 0.0 | 4.33 Comm | 0.025717 | 0.025717 | 0.025717 | 0.0 | 2.98 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.09 Other | | 0.0773 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 71 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 : 1440067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440067 -384.92683 -384.92683 -149.2012 153.97302 -23.477054 -578.09957 -384.92683 0 1440100 -384.92871 -384.92871 -26.464724 -53.729567 -1.7060113 -23.958595 -384.92871 0 1440200 -384.92888 -384.92888 -9.0414534 -20.337315 -19.106929 12.319884 -384.92888 0 1440300 -384.92888 -384.92888 -0.87841831 -2.015799 -0.58109764 -0.038358288 -384.92888 0 1440400 -384.92888 -384.92888 0.015575076 0.21989908 -0.058661109 -0.11451274 -384.92888 0 1440500 -384.92888 -384.92888 -0.12433233 0.0060443635 -0.18494187 -0.19409949 -384.92888 0 1440600 -384.92888 -384.92888 -0.025734623 -0.0073762517 -0.085171613 0.015343996 -384.92888 0 1440700 -384.92888 -384.92888 0.027247943 0.046307844 0.021578244 0.013857741 -384.92888 0 1440800 -384.92888 -384.92888 -0.0030022852 0.00081504877 -0.00019150325 -0.0096304012 -384.92888 0 1440900 -384.92888 -384.92888 -8.5172688e-05 -0.00033380312 -0.00047023536 0.00054852042 -384.92888 0 1441000 -384.92888 -384.92888 -1.2350202e-06 -1.0667948e-06 1.091451e-06 -3.7297169e-06 -384.92888 0 1441096 -384.92888 -384.92888 1.2738491e-08 -7.5507702e-09 -4.0215936e-09 4.9787838e-08 -384.92888 0 Loop time of 1.2346 on 1 procs for 1029 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 = -384.926833225 -384.928883566 -384.928883566 Force two-norm initial, final = 0.484057 4.35009e-11 Force max component initial, final = 0.446091 3.84276e-11 Final line search alpha, max atom move = 1 3.84276e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0431 | 1.0431 | 1.0431 | 0.0 | 84.49 Neigh | 0.042134 | 0.042134 | 0.042134 | 0.0 | 3.41 Comm | 0.036616 | 0.036616 | 0.036616 | 0.0 | 2.97 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.0012169 | 0.0012169 | 0.0012169 | 0.0 | 0.10 Other | | 0.1113 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441096 -384.96601 -384.96601 -141.3932 118.14867 -28.60972 -513.71854 -384.96601 0 1441100 -384.96681 -384.96681 -592.43559 -787.32305 -321.80815 -668.17559 -384.96681 0 1441200 -384.96757 -384.96757 1.6423795 -0.28237687 2.7317601 2.4777551 -384.96757 0 1441300 -384.96757 -384.96757 0.25672229 -0.75884994 0.52675745 1.0022593 -384.96757 0 1441400 -384.96757 -384.96757 -0.26165108 -0.32317153 -0.17401922 -0.2877625 -384.96757 0 1441500 -384.96757 -384.96757 -0.028734202 -0.052507453 0.0006345299 -0.034329682 -384.96757 0 1441600 -384.96757 -384.96757 -0.0083361666 -0.0082002784 -0.01264506 -0.0041631616 -384.96757 0 1441700 -384.96757 -384.96757 -0.00023694795 -0.00026369334 -0.00049900868 5.1858186e-05 -384.96757 0 1441800 -384.96757 -384.96757 -4.2462056e-06 0.00031401405 -9.5955217e-05 -0.00023079745 -384.96757 0 1441900 -384.96757 -384.96757 1.5086533e-08 -8.1608903e-08 7.6794017e-08 5.0074486e-08 -384.96757 0 1441984 -384.96757 -384.96757 -5.6060032e-09 -7.0743596e-10 -9.5202651e-09 -6.5903084e-09 -384.96757 0 Loop time of 1.0448 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.966008955 -384.967570563 -384.967570563 Force two-norm initial, final = 0.426259 9.57353e-12 Force max component initial, final = 0.396342 7.34406e-12 Final line search alpha, max atom move = 1 7.34406e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88896 | 0.88896 | 0.88896 | 0.0 | 85.08 Neigh | 0.030842 | 0.030842 | 0.030842 | 0.0 | 2.95 Comm | 0.030356 | 0.030356 | 0.030356 | 0.0 | 2.91 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.09 Other | | 0.09349 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 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 : 1441984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441984 -384.99498 -384.99498 -113.25737 69.594593 -28.523459 -380.84325 -384.99498 0 1442000 -384.99569 -384.99569 -12.865259 -40.130804 -32.361476 33.896503 -384.99569 0 1442100 -384.99583 -384.99583 1.492939 1.6301358 1.9692126 0.87946849 -384.99583 0 1442200 -384.99583 -384.99583 -0.88685786 -1.7939291 -0.032624111 -0.83402041 -384.99583 0 1442300 -384.99583 -384.99583 0.022048768 -0.030181 0.0055639564 0.090763347 -384.99583 0 1442400 -384.99583 -384.99583 -0.00047184107 0.0029892536 -0.0011732855 -0.0032314914 -384.99583 0 1442500 -384.99583 -384.99583 0.00011819552 0.00012164984 0.00011383622 0.00011910049 -384.99583 0 1442600 -384.99583 -384.99583 -5.1455003e-06 -1.1159825e-05 -8.9383485e-06 4.661673e-06 -384.99583 0 1442700 -384.99583 -384.99583 -4.7572095e-08 -3.5138509e-08 -5.4989778e-08 -5.2587998e-08 -384.99583 0 1442784 -384.99583 -384.99583 -2.2515215e-09 6.3287165e-09 -5.3466845e-09 -7.7365966e-09 -384.99583 0 Loop time of 0.927241 on 1 procs for 800 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 = -384.994982294 -384.995830989 -384.995830989 Force two-norm initial, final = 0.313027 9.7624e-12 Force max component initial, final = 0.293777 5.96882e-12 Final line search alpha, max atom move = 1 5.96882e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79694 | 0.79694 | 0.79694 | 0.0 | 85.95 Neigh | 0.018954 | 0.018954 | 0.018954 | 0.0 | 2.04 Comm | 0.026642 | 0.026642 | 0.026642 | 0.0 | 2.87 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.09 Other | | 0.08366 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1442784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442784 -385.01006 -385.01006 -69.1213 13.119655 -21.07359 -199.40997 -385.01006 0 1442800 -385.01025 -385.01025 -3.8163639 15.190776 -34.074294 7.4344264 -385.01025 0 1442900 -385.01028 -385.01028 -0.62932874 -0.26047599 -0.49856769 -1.1289425 -385.01028 0 1443000 -385.01028 -385.01028 -0.20400331 -0.19563819 -0.028314462 -0.38805728 -385.01028 0 1443100 -385.01028 -385.01028 -0.0120437 -0.020223426 -0.0019133497 -0.013994325 -385.01028 0 1443200 -385.01028 -385.01028 -0.0023655516 -0.00093115791 0.0019721266 -0.0081376234 -385.01028 0 1443300 -385.01028 -385.01028 -0.00010154813 7.0582699e-06 6.710533e-07 -0.00031237372 -385.01028 0 1443400 -385.01028 -385.01028 -2.0339429e-06 -8.5436085e-07 -2.5572085e-06 -2.6902594e-06 -385.01028 0 1443454 -385.01028 -385.01028 -2.0149544e-07 9.6248133e-07 -2.0540637e-06 4.8709603e-07 -385.01028 0 Loop time of 0.758761 on 1 procs for 670 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 = -385.010056643 -385.010276684 -385.010276684 Force two-norm initial, final = 0.161786 1.96161e-09 Force max component initial, final = 0.153804 1.5842e-09 Final line search alpha, max atom move = 1 1.5842e-09 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65384 | 0.65384 | 0.65384 | 0.0 | 86.17 Neigh | 0.014166 | 0.014166 | 0.014166 | 0.0 | 1.87 Comm | 0.021639 | 0.021639 | 0.021639 | 0.0 | 2.85 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.10 Other | | 0.06824 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22474 ave 22474 max 22474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22474 Ave neighs/atom = 193.741 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 : 1443454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443454 -385.00914 -385.00914 -11.706505 -43.873287 -6.3665449 15.120316 -385.00914 0 1443500 -385.00917 -385.00917 0.090780658 0.61366315 -0.64377645 0.30245527 -385.00917 0 1443600 -385.00917 -385.00917 -0.12553229 -0.029448977 0.070952732 -0.41810062 -385.00917 0 1443700 -385.00917 -385.00917 -0.088834684 -0.020768125 -0.13124168 -0.11449425 -385.00917 0 1443800 -385.00917 -385.00917 0.14858596 0.1853967 0.10240026 0.15796091 -385.00917 0 1443900 -385.00917 -385.00917 -0.00082066241 -0.0010716846 -0.00096900048 -0.00042130217 -385.00917 0 1444000 -385.00917 -385.00917 -3.5834022e-06 -8.3630597e-06 -1.4645802e-06 -9.2256663e-07 -385.00917 0 1444100 -385.00917 -385.00917 -1.6170681e-06 -1.7301923e-06 -1.6986845e-06 -1.4223275e-06 -385.00917 0 1444200 -385.00917 -385.00917 -9.208137e-08 -2.1804149e-07 -1.8701554e-07 1.2881292e-07 -385.00917 0 1444206 -385.00917 -385.00917 -1.055503e-07 -6.3187747e-08 -9.1177322e-08 -1.6228584e-07 -385.00917 0 Loop time of 0.883117 on 1 procs for 752 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 = -385.009137286 -385.00916768 -385.00916768 Force two-norm initial, final = 0.0407893 1.58054e-10 Force max component initial, final = 0.0338371 1.25158e-10 Final line search alpha, max atom move = 1 1.25158e-10 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77179 | 0.77179 | 0.77179 | 0.0 | 87.39 Neigh | 0.0048385 | 0.0048385 | 0.0048385 | 0.0 | 0.55 Comm | 0.024721 | 0.024721 | 0.024721 | 0.0 | 2.80 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.10 Other | | 0.08075 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 1444206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444206 -384.99266 -384.99266 47.2195 -99.071067 9.2726045 231.45696 -384.99266 0 1444300 -384.99303 -384.99303 1.8822974 3.8168308 -0.34814848 2.1782098 -384.99303 0 1444400 -384.99303 -384.99303 0.80344826 1.2152254 0.99476179 0.20035761 -384.99303 0 1444500 -384.99303 -384.99303 -0.21186626 -0.65454647 -0.3658084 0.38475609 -384.99303 0 1444600 -384.99303 -384.99303 -0.5672139 -0.51790454 -0.8648645 -0.31887266 -384.99303 0 1444700 -384.99303 -384.99303 0.046622851 0.031767263 0.02907151 0.07902978 -384.99303 0 1444800 -384.99303 -384.99303 0.0006648961 -0.00017395844 0.0020055905 0.00016305626 -384.99303 0 1444900 -384.99303 -384.99303 5.4574159e-05 0.0002025339 0.00050341813 -0.00054222956 -384.99303 0 1445000 -384.99303 -384.99303 -2.4828839e-05 -1.829617e-05 -1.7218084e-05 -3.8972262e-05 -384.99303 0 1445100 -384.99303 -384.99303 6.3608364e-09 1.1957351e-08 5.4781418e-08 -4.7656259e-08 -384.99303 0 1445137 -384.99303 -384.99303 -4.0031388e-09 8.2311116e-09 -4.2716715e-09 -1.5968857e-08 -384.99303 0 Loop time of 1.02428 on 1 procs for 931 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 = -384.992663323 -384.993034557 -384.993034557 Force two-norm initial, final = 0.205392 1.92041e-11 Force max component initial, final = 0.178508 1.23142e-11 Final line search alpha, max atom move = 1 1.23142e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8934 | 0.8934 | 0.8934 | 0.0 | 87.22 Neigh | 0.0092795 | 0.0092795 | 0.0092795 | 0.0 | 0.91 Comm | 0.028878 | 0.028878 | 0.028878 | 0.0 | 2.82 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.09 Other | | 0.09159 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 1445137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445137 -384.96344 -384.96344 92.136407 -148.89466 23.419456 401.88443 -384.96344 0 1445200 -384.96442 -384.96442 2.7559278 5.4798272 5.834914 -3.0469577 -384.96442 0 1445300 -384.96444 -384.96444 0.51021016 1.5463634 -0.34378104 0.32804815 -384.96444 0 1445400 -384.96444 -384.96444 0.22438378 0.36843853 0.33323796 -0.028525139 -384.96444 0 1445500 -384.96444 -384.96444 1.0068686 1.0498802 1.1535501 0.81717553 -384.96444 0 1445600 -384.96444 -384.96444 -0.02723373 -0.057386636 -0.012451795 -0.011862757 -384.96444 0 1445700 -384.96444 -384.96444 0.00010981416 -0.00069402977 0.0013091583 -0.00028568601 -384.96444 0 1445800 -384.96444 -384.96444 0.00020145507 0.00024785435 0.00013642907 0.00022008178 -384.96444 0 1445900 -384.96444 -384.96444 2.4931862e-09 2.8922423e-08 -6.3907085e-09 -1.5052156e-08 -384.96444 0 1446000 -384.96444 -384.96444 -1.8553202e-09 2.4706007e-09 -2.870074e-09 -5.1664872e-09 -384.96444 0 1446045 -384.96444 -384.96444 1.2758885e-08 1.3199289e-08 2.1656053e-08 3.4213146e-09 -384.96444 0 Loop time of 1.02549 on 1 procs for 908 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 = -384.963444282 -384.964438431 -384.964438431 Force two-norm initial, final = 0.348753 2.00183e-11 Force max component initial, final = 0.30996 1.67034e-11 Final line search alpha, max atom move = 1 1.67034e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88744 | 0.88744 | 0.88744 | 0.0 | 86.54 Neigh | 0.015739 | 0.015739 | 0.015739 | 0.0 | 1.53 Comm | 0.029163 | 0.029163 | 0.029163 | 0.0 | 2.84 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.10 Other | | 0.09201 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 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 : 1446045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446045 -384.92552 -384.92552 114.88325 -188.32855 34.363826 498.61448 -384.92552 0 1446100 -384.92704 -384.92704 -9.8135273 -27.35578 21.984192 -24.068993 -384.92704 0 1446200 -384.92707 -384.92707 -0.41410985 -0.40279023 -0.78837626 -0.051163076 -384.92707 0 1446300 -384.92707 -384.92707 -0.93246678 -1.7588322 -1.0452983 0.0067301169 -384.92707 0 1446400 -384.92707 -384.92707 -0.22722448 -0.2658211 -0.13826205 -0.27759029 -384.92707 0 1446500 -384.92707 -384.92707 0.14384722 0.26344136 0.48714188 -0.31904158 -384.92707 0 1446600 -384.92707 -384.92707 -0.042803992 0.049909636 -0.085416702 -0.09290491 -384.92707 0 1446700 -384.92707 -384.92707 -0.028422878 -0.036261116 -0.023848835 -0.025158683 -384.92707 0 1446800 -384.92707 -384.92707 -0.00082029787 -0.0051672324 -0.0011013714 0.0038077102 -384.92707 0 1446900 -384.92707 -384.92707 -0.00021655451 -0.00051157722 -0.00030733806 0.00016925177 -384.92707 0 1447000 -384.92707 -384.92707 -2.9042521e-06 -3.0881947e-06 -3.2634027e-06 -2.3611589e-06 -384.92707 0 1447100 -384.92707 -384.92707 -1.202127e-08 -1.8019328e-08 -1.1131884e-07 9.3274358e-08 -384.92707 0 1447139 -384.92707 -384.92707 -8.8996181e-09 -7.2056807e-09 -9.7601779e-09 -9.7329956e-09 -384.92707 0 Loop time of 1.2803 on 1 procs for 1094 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 = -384.925520671 -384.927070277 -384.927070277 Force two-norm initial, final = 0.434199 1.36187e-11 Force max component initial, final = 0.384599 7.52892e-12 Final line search alpha, max atom move = 1 7.52892e-12 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1111 | 1.1111 | 1.1111 | 0.0 | 86.78 Neigh | 0.012939 | 0.012939 | 0.012939 | 0.0 | 1.01 Comm | 0.036329 | 0.036329 | 0.036329 | 0.0 | 2.84 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.0012228 | 0.0012228 | 0.0012228 | 0.0 | 0.10 Other | | 0.1185 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447139 -384.883 -384.883 130.11654 -203.0443 46.137964 547.25596 -384.883 0 1447200 -384.88478 -384.88478 15.468533 3.562176 14.036248 28.807174 -384.88478 0 1447300 -384.8848 -384.8848 -0.31147203 -0.48977911 -0.17865009 -0.26598688 -384.8848 0 1447400 -384.8848 -384.8848 -0.71284481 -1.3499049 -0.12870656 -0.65992297 -384.8848 0 1447500 -384.8848 -384.8848 -0.11178853 -0.13239558 -0.15413787 -0.048832129 -384.8848 0 1447600 -384.8848 -384.8848 0.1190446 -0.049389895 0.11181174 0.29471195 -384.8848 0 1447700 -384.8848 -384.8848 0.050415207 0.017765738 0.015967005 0.11751288 -384.8848 0 1447800 -384.8848 -384.8848 0.040304885 -0.017832469 0.071134325 0.0676128 -384.8848 0 1447900 -384.8848 -384.8848 0.0035059323 0.005075262 0.00096057755 0.0044819575 -384.8848 0 1448000 -384.8848 -384.8848 0.000624494 0.0016664133 -0.0010148463 0.0012219149 -384.8848 0 1448100 -384.8848 -384.8848 0.00030195756 0.00062681739 0.00011183841 0.00016721687 -384.8848 0 1448187 -384.8848 -384.8848 -0.00038858656 -0.00040619915 -0.00010725589 -0.00065230463 -384.8848 0 Loop time of 1.17934 on 1 procs for 1048 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 = -384.882999272 -384.884799874 -384.884799874 Force two-norm initial, final = 0.476719 6.54532e-07 Force max component initial, final = 0.422172 5.03104e-07 Final line search alpha, max atom move = 1 5.03104e-07 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0088 | 1.0088 | 1.0088 | 0.0 | 85.54 Neigh | 0.029875 | 0.029875 | 0.029875 | 0.0 | 2.53 Comm | 0.0341 | 0.0341 | 0.0341 | 0.0 | 2.89 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.10 Other | | 0.1052 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 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 : 1448187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448187 -384.83942 -384.83942 140.39078 -189.82185 53.406644 557.58756 -384.83942 0 1448200 -384.84102 -384.84102 24.738665 34.119978 -43.207282 83.3033 -384.84102 0 1448300 -384.84128 -384.84128 1.8091998 4.4233857 -0.34997362 1.3541873 -384.84128 0 1448400 -384.84128 -384.84128 -1.2189713 -0.19094362 -1.3704154 -2.095555 -384.84128 0 1448500 -384.84128 -384.84128 -0.80872042 -0.40807197 -0.45334545 -1.5647438 -384.84128 0 1448600 -384.84128 -384.84128 0.16172592 0.38927964 -0.22180052 0.31769864 -384.84128 0 1448700 -384.84128 -384.84128 0.047263125 -0.022938557 0.047922506 0.11680543 -384.84128 0 1448800 -384.84128 -384.84128 0.040947577 -0.02713771 0.072570123 0.077410319 -384.84128 0 1448900 -384.84128 -384.84128 0.00077124593 0.002786947 0.0049877158 -0.005460925 -384.84128 0 1449000 -384.84128 -384.84128 0.00026858169 -0.00044238094 -0.00013511754 0.0013832435 -384.84128 0 1449100 -384.84128 -384.84128 3.7669581e-05 5.5517331e-05 2.7015637e-05 3.0475775e-05 -384.84128 0 1449200 -384.84128 -384.84128 -1.2161615e-07 1.3806102e-07 -1.8368253e-07 -3.1922694e-07 -384.84128 0 1449300 -384.84128 -384.84128 3.2452684e-10 1.1526472e-08 -5.0088e-09 -5.5440911e-09 -384.84128 0 1449369 -384.84128 -384.84128 -2.952629e-09 -2.4738314e-09 -1.8952667e-09 -4.4887889e-09 -384.84128 0 Loop time of 1.34861 on 1 procs for 1182 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 = -384.839417463 -384.841281566 -384.841281566 Force two-norm initial, final = 0.481889 4.55268e-12 Force max component initial, final = 0.430196 3.46263e-12 Final line search alpha, max atom move = 1 3.46263e-12 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.149 | 1.149 | 1.149 | 0.0 | 85.20 Neigh | 0.038341 | 0.038341 | 0.038341 | 0.0 | 2.84 Comm | 0.039227 | 0.039227 | 0.039227 | 0.0 | 2.91 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.02 Modify | 0.0012684 | 0.0012684 | 0.0012684 | 0.0 | 0.09 Other | | 0.1205 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 73 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449369 -384.79802 -384.79802 154.90588 -141.52431 55.553945 550.68801 -384.79802 0 1449400 -384.79964 -384.79964 -5.7860836 -10.464703 -8.1113135 1.2177659 -384.79964 0 1449500 -384.79971 -384.79971 0.81717494 3.0667799 3.8035336 -4.4187886 -384.79971 0 1449600 -384.79972 -384.79972 1.0122065 1.9838148 0.18220927 0.87059539 -384.79972 0 1449700 -384.79972 -384.79972 0.78276855 -0.14903039 0.75163907 1.745697 -384.79972 0 1449800 -384.79972 -384.79972 0.061247482 -0.23072206 0.27273082 0.14173369 -384.79972 0 1449900 -384.79972 -384.79972 0.15914128 0.055579864 0.116856 0.30498798 -384.79972 0 1450000 -384.79972 -384.79972 0.0084038236 0.02353614 0.012712048 -0.011036717 -384.79972 0 1450100 -384.79972 -384.79972 0.0075072164 0.0071696809 0.0090919691 0.0062599994 -384.79972 0 1450200 -384.79972 -384.79972 -6.5749102e-06 8.7894215e-05 1.190102e-05 -0.00011951997 -384.79972 0 1450300 -384.79972 -384.79972 4.78693e-07 -1.6046351e-06 6.7796611e-06 -3.7389471e-06 -384.79972 0 1450368 -384.79972 -384.79972 -2.7806139e-07 -3.6861148e-06 5.319487e-06 -2.4675563e-06 -384.79972 0 Loop time of 1.12327 on 1 procs for 999 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.798016021 -384.799717144 -384.799717144 Force two-norm initial, final = 0.465291 5.3636e-09 Force max component initial, final = 0.42494 4.10531e-09 Final line search alpha, max atom move = 1 4.10531e-09 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96575 | 0.96575 | 0.96575 | 0.0 | 85.98 Neigh | 0.022662 | 0.022662 | 0.022662 | 0.0 | 2.02 Comm | 0.032337 | 0.032337 | 0.032337 | 0.0 | 2.88 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.09 Other | | 0.1013 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 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 : 1450368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450368 -384.76118 -384.76118 170.10731 -72.213507 54.972101 527.56333 -384.76118 0 1450400 -384.76254 -384.76254 -4.4009214 19.402577 -11.23732 -21.368021 -384.76254 0 1450500 -384.76264 -384.76264 -1.5670025 -5.9169205 -0.74930189 1.9652148 -384.76264 0 1450600 -384.76264 -384.76264 0.14827381 0.66987921 -0.30249747 0.077439709 -384.76264 0 1450700 -384.76264 -384.76264 0.26998251 0.34450698 0.16327688 0.30216366 -384.76264 0 1450800 -384.76264 -384.76264 -0.040713638 -0.039172374 0.029155078 -0.11212362 -384.76264 0 1450900 -384.76264 -384.76264 -0.00098023318 -0.0077179734 0.027987088 -0.023209814 -384.76264 0 1451000 -384.76264 -384.76264 -0.0031666313 -0.0032294696 0.015833941 -0.022104365 -384.76264 0 1451100 -384.76264 -384.76264 -0.035531021 -0.0036630722 -0.0030592793 -0.099870713 -384.76264 0 1451200 -384.76264 -384.76264 -6.7662109e-05 0.00057835246 0.00029937837 -0.0010807172 -384.76264 0 1451300 -384.76264 -384.76264 6.811192e-05 -2.6128878e-06 -1.3761233e-05 0.00022070988 -384.76264 0 1451400 -384.76264 -384.76264 -3.628732e-06 -2.8269131e-06 -4.6709964e-06 -3.3882865e-06 -384.76264 0 1451500 -384.76264 -384.76264 6.7746755e-08 8.3090799e-08 9.4799979e-09 1.1066947e-07 -384.76264 0 1451577 -384.76264 -384.76264 2.8919562e-09 3.3132916e-09 2.650521e-09 2.712056e-09 -384.76264 0 Loop time of 1.37686 on 1 procs for 1209 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 = -384.761175634 -384.76263988 -384.76263988 Force two-norm initial, final = 0.434903 4.63688e-12 Force max component initial, final = 0.40716 2.55786e-12 Final line search alpha, max atom move = 1 2.55786e-12 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1837 | 1.1837 | 1.1837 | 0.0 | 85.97 Neigh | 0.027377 | 0.027377 | 0.027377 | 0.0 | 1.99 Comm | 0.039631 | 0.039631 | 0.039631 | 0.0 | 2.88 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.02 Modify | 0.0013497 | 0.0013497 | 0.0013497 | 0.0 | 0.10 Other | | 0.1246 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 1451577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451577 -384.73081 -384.73081 165.99131 -17.11861 48.021052 467.07149 -384.73081 0 1451600 -384.73181 -384.73181 -48.787867 -95.159643 31.48884 -82.692798 -384.73181 0 1451700 -384.7319 -384.7319 -0.37207562 -3.605056 -2.6961999 5.1850291 -384.7319 0 1451800 -384.73191 -384.73191 -0.51780139 -0.99793445 -0.038279131 -0.51719059 -384.73191 0 1451900 -384.73191 -384.73191 -0.29703811 0.017073004 -0.41132577 -0.49686155 -384.73191 0 1452000 -384.73191 -384.73191 -0.26606717 -0.29674319 -0.40499254 -0.09646578 -384.73191 0 1452100 -384.73191 -384.73191 -0.043436003 -0.018465433 -0.15301747 0.041174896 -384.73191 0 1452151 -384.73191 -384.73191 0.042344018 0.039792699 0.021647386 0.065591969 -384.73191 0 Loop time of 0.852827 on 1 procs for 574 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 = -384.730811509 -384.731905602 -384.731905602 Force two-norm initial, final = 0.380182 7.60418e-05 Force max component initial, final = 0.360542 5.06286e-05 Final line search alpha, max atom move = 1 5.06286e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68694 | 0.68694 | 0.68694 | 0.0 | 80.55 Neigh | 0.026434 | 0.026434 | 0.026434 | 0.0 | 3.10 Comm | 0.032418 | 0.032418 | 0.032418 | 0.0 | 3.80 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.07 Other | | 0.1063 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 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 : 1452151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452151 -384.708 -384.708 140.7227 3.1229038 39.1353 379.90989 -384.708 0 1452200 -384.70863 -384.70863 -5.3143283 -0.78295578 2.6831959 -17.843225 -384.70863 0 1452300 -384.70865 -384.70865 -4.7860068 -1.8205374 -3.323434 -9.2140491 -384.70865 0 1452400 -384.70865 -384.70865 -1.7999615 0.16585663 -0.41684742 -5.1488936 -384.70865 0 1452500 -384.70865 -384.70865 -0.48089367 0.0094126831 -0.1372365 -1.3148572 -384.70865 0 1452600 -384.70865 -384.70865 -0.31830364 -0.23274505 -0.40953507 -0.3126308 -384.70865 0 1452700 -384.70865 -384.70865 0.13072684 0.021367121 0.23266634 0.13814706 -384.70865 0 1452800 -384.70865 -384.70865 0.0099923567 0.0076434527 0.0061902056 0.016143412 -384.70865 0 1452900 -384.70865 -384.70865 0.0073457938 -0.008393528 0.020425264 0.010005645 -384.70865 0 1453000 -384.70865 -384.70865 4.0813551e-05 -3.0872773e-05 0.00015688906 -3.5756327e-06 -384.70865 0 1453100 -384.70865 -384.70865 -3.0765678e-06 -2.8769959e-06 -3.3278083e-06 -3.0248991e-06 -384.70865 0 1453118 -384.70865 -384.70865 -1.0604643e-06 -1.7100341e-06 -8.8499904e-07 -5.8635984e-07 -384.70865 0 Loop time of 1.19238 on 1 procs for 967 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.707996471 -384.708654978 -384.708654978 Force two-norm initial, final = 0.307355 1.56228e-09 Force max component initial, final = 0.293314 1.32048e-09 Final line search alpha, max atom move = 1 1.32048e-09 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0176 | 1.0176 | 1.0176 | 0.0 | 85.35 Neigh | 0.036151 | 0.036151 | 0.036151 | 0.0 | 3.03 Comm | 0.030716 | 0.030716 | 0.030716 | 0.0 | 2.58 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.08 Other | | 0.1067 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 77 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453118 -384.69317 -384.69317 97.514215 -3.7148591 25.650468 270.60704 -384.69317 0 1453200 -384.69347 -384.69347 -14.367951 -11.406403 -10.868622 -20.828829 -384.69347 0 1453300 -384.69347 -384.69347 -2.7999666 -0.93686533 -1.1318112 -6.3312233 -384.69347 0 1453400 -384.69348 -384.69348 -0.52680766 0.094945372 0.023187088 -1.6985554 -384.69348 0 1453500 -384.69348 -384.69348 -0.91772407 -0.83860305 -0.80633198 -1.1082372 -384.69348 0 1453600 -384.69348 -384.69348 -0.052507232 0.023753796 -0.15848035 -0.022795141 -384.69348 0 1453700 -384.69348 -384.69348 0.0037131166 0.017389252 -0.0023287069 -0.0039211951 -384.69348 0 1453790 -384.69348 -384.69348 5.5910388e-05 1.6121241e-06 8.8589665e-05 7.7529375e-05 -384.69348 0 Loop time of 0.773309 on 1 procs for 672 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 = -384.693169847 -384.693475267 -384.693475267 Force two-norm initial, final = 0.217233 1.31699e-07 Force max component initial, final = 0.208956 6.84157e-08 Final line search alpha, max atom move = 1 6.84157e-08 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67239 | 0.67239 | 0.67239 | 0.0 | 86.95 Neigh | 0.018346 | 0.018346 | 0.018346 | 0.0 | 2.37 Comm | 0.020387 | 0.020387 | 0.020387 | 0.0 | 2.64 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.08 Other | | 0.06142 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453790 -384.68645 -384.68645 58.758595 5.4272626 14.221069 156.62745 -384.68645 0 1453800 -384.68651 -384.68651 -15.802027 -27.719615 -2.8551445 -16.831321 -384.68651 0 1453900 -384.68653 -384.68653 -2.5668324 -4.9787084 -2.728677 0.0068881923 -384.68653 0 1454000 -384.68653 -384.68653 -0.038567046 -0.022467571 0.056983792 -0.15021736 -384.68653 0 1454100 -384.68653 -384.68653 0.051915623 0.097366106 0.056555749 0.0018250132 -384.68653 0 1454200 -384.68653 -384.68653 -0.021948955 -0.0019510214 -0.070934046 0.0070382017 -384.68653 0 1454300 -384.68653 -384.68653 -0.070328155 -0.15294554 0.011102441 -0.069141362 -384.68653 0 1454400 -384.68653 -384.68653 -0.024255749 -0.025385865 -0.00020450503 -0.047176878 -384.68653 0 1454500 -384.68653 -384.68653 0.071444798 0.064732506 0.077395022 0.072206867 -384.68653 0 1454600 -384.68653 -384.68653 0.0036731929 0.0044096173 0.0022706455 0.0043393159 -384.68653 0 1454700 -384.68653 -384.68653 9.3431508e-07 1.0701571e-07 2.1778542e-06 5.1807533e-07 -384.68653 0 1454800 -384.68653 -384.68653 3.0593611e-08 2.0551317e-08 4.5612942e-08 2.5616575e-08 -384.68653 0 1454838 -384.68653 -384.68653 1.4079358e-07 1.2373983e-07 2.2691281e-07 7.1728104e-08 -384.68653 0 Loop time of 1.48753 on 1 procs for 1048 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 = -384.686449396 -384.6865342 -384.6865342 Force two-norm initial, final = 0.124174 2.08309e-10 Force max component initial, final = 0.120958 1.75251e-10 Final line search alpha, max atom move = 1 1.75251e-10 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2816 | 1.2816 | 1.2816 | 0.0 | 86.16 Neigh | 0.017432 | 0.017432 | 0.017432 | 0.0 | 1.17 Comm | 0.044245 | 0.044245 | 0.044245 | 0.0 | 2.97 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.07 Other | | 0.1429 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 1454838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454838 -384.6878 -384.6878 27.690919 33.334479 5.7814334 43.956844 -384.6878 0 1454900 -384.68781 -384.68781 0.6707027 0.97338998 0.49006424 0.54865388 -384.68781 0 1455000 -384.68781 -384.68781 -0.068989996 -0.23894277 -0.14078507 0.17275785 -384.68781 0 1455100 -384.68781 -384.68781 0.043456326 0.066007691 -0.0077752511 0.072136537 -384.68781 0 1455200 -384.68781 -384.68781 0.17700586 0.5689509 -0.6160189 0.57808558 -384.68781 0 1455224 -384.68781 -384.68781 0.10839209 0.13538102 0.035248684 0.15454655 -384.68781 0 Loop time of 0.438129 on 1 procs for 386 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 = -384.6877978 -384.687810186 -384.687810186 Force two-norm initial, final = 0.0444138 0.000166117 Force max component initial, final = 0.0339486 0.000119359 Final line search alpha, max atom move = 1 0.000119359 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3771 | 0.3771 | 0.3771 | 0.0 | 86.07 Neigh | 0.006748 | 0.006748 | 0.006748 | 0.0 | 1.54 Comm | 0.012898 | 0.012898 | 0.012898 | 0.0 | 2.94 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.10 Other | | 0.04087 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 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 : 1455224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455224 -384.69715 -384.69715 -16.35629 40.145407 -4.2806682 -84.933608 -384.69715 0 1455300 -384.69724 -384.69724 -3.2886709 -1.5763083 -6.0678132 -2.2218911 -384.69724 0 1455400 -384.69724 -384.69724 1.0160602 -0.27387094 1.913161 1.4088905 -384.69724 0 1455500 -384.69725 -384.69725 0.33886 0.24800703 0.63143826 0.13713471 -384.69725 0 1455600 -384.69725 -384.69725 -0.3346264 -0.80053906 -0.044719403 -0.15862073 -384.69725 0 1455700 -384.69725 -384.69725 -0.10627777 -0.22860669 -0.12183219 0.031605573 -384.69725 0 1455787 -384.69725 -384.69725 0.028874283 -0.0081505487 0.03879916 0.055974237 -384.69725 0 Loop time of 0.645164 on 1 procs for 563 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 = -384.697145582 -384.697245164 -384.697245164 Force two-norm initial, final = 0.0817405 5.67825e-05 Force max component initial, final = 0.0655974 4.32319e-05 Final line search alpha, max atom move = 1 4.32319e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56159 | 0.56159 | 0.56159 | 0.0 | 87.05 Neigh | 0.0069888 | 0.0069888 | 0.0069888 | 0.0 | 1.08 Comm | 0.018149 | 0.018149 | 0.018149 | 0.0 | 2.81 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.09 Other | | 0.05773 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 1455787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455787 -384.71436 -384.71436 -70.52381 17.430381 -15.356177 -213.64563 -384.71436 0 1455800 -384.71468 -384.71468 -1.8758953 2.6462546 -10.005645 1.731705 -384.71468 0 1455900 -384.71473 -384.71473 -0.57916954 -2.2110547 -0.59880172 1.0723478 -384.71473 0 1456000 -384.71473 -384.71473 -0.45718559 -0.76449545 -0.54527413 -0.061787197 -384.71473 0 1456100 -384.71473 -384.71473 0.36676678 0.3915144 0.24566948 0.46311646 -384.71473 0 1456200 -384.71473 -384.71473 0.0021065321 -0.014464404 -0.017672709 0.038456709 -384.71473 0 1456300 -384.71473 -384.71473 0.0033804526 0.005183462 0.0034869294 0.0014709664 -384.71473 0 1456400 -384.71473 -384.71473 0.0010406059 0.00087822418 0.0016025994 0.00064099405 -384.71473 0 1456500 -384.71473 -384.71473 1.8580391e-06 -0.00010457598 -8.7392408e-05 0.0001975425 -384.71473 0 1456513 -384.71473 -384.71473 9.2740853e-07 -2.6420156e-05 5.3671742e-07 2.8665664e-05 -384.71473 0 Loop time of 1.0389 on 1 procs for 726 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 = -384.714364122 -384.714730558 -384.714730558 Force two-norm initial, final = 0.178606 3.76359e-08 Force max component initial, final = 0.165002 2.21395e-08 Final line search alpha, max atom move = 1 2.21395e-08 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89069 | 0.89069 | 0.89069 | 0.0 | 85.73 Neigh | 0.018759 | 0.018759 | 0.018759 | 0.0 | 1.81 Comm | 0.024154 | 0.024154 | 0.024154 | 0.0 | 2.32 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.07 Other | | 0.1044 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 1456513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456513 -384.73921 -384.73921 -119.12397 7.3039465 -25.105048 -339.57081 -384.73921 0 1456600 -384.73998 -384.73998 -9.3732233 -3.887355 -1.768275 -22.46404 -384.73998 0 1456700 -384.73998 -384.73998 -0.93340523 0.63174837 -1.9821054 -1.4498586 -384.73998 0 1456800 -384.73998 -384.73998 0.22177694 0.43545491 -0.064385782 0.2942617 -384.73998 0 1456900 -384.73998 -384.73998 0.69837515 0.92734232 0.19901597 0.96876717 -384.73998 0 1457000 -384.73998 -384.73998 0.012410003 0.045762305 0.0098769867 -0.018409282 -384.73998 0 1457100 -384.73998 -384.73998 0.0010087811 0.0016572497 3.0639561e-05 0.0013384539 -384.73998 0 1457200 -384.73998 -384.73998 0.00010824213 0.00023781642 5.4844617e-05 3.2065335e-05 -384.73998 0 1457300 -384.73998 -384.73998 1.0081108e-07 9.7448519e-08 8.0227115e-08 1.2475762e-07 -384.73998 0 1457340 -384.73998 -384.73998 -5.2735745e-08 -3.2220883e-08 -6.7881025e-08 -5.8105327e-08 -384.73998 0 Loop time of 0.917192 on 1 procs for 827 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 = -384.739211144 -384.73997998 -384.73997998 Force two-norm initial, final = 0.279333 9.39296e-11 Force max component initial, final = 0.262231 5.24117e-11 Final line search alpha, max atom move = 1 5.24117e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7861 | 0.7861 | 0.7861 | 0.0 | 85.71 Neigh | 0.021533 | 0.021533 | 0.021533 | 0.0 | 2.35 Comm | 0.026645 | 0.026645 | 0.026645 | 0.0 | 2.91 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.09 Other | | 0.08193 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 1457340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457340 -384.77111 -384.77111 -144.62793 35.032687 -33.262853 -435.65364 -384.77111 0 1457400 -384.77224 -384.77224 12.442765 8.1149891 25.597234 3.6160727 -384.77224 0 1457500 -384.7723 -384.7723 2.7307071 -5.1209463 5.2907688 8.0222987 -384.7723 0 1457600 -384.7723 -384.7723 -0.96963941 -1.3625359 0.59947539 -2.1458577 -384.7723 0 1457700 -384.7723 -384.7723 0.23522875 -0.0085492113 0.026547192 0.68768826 -384.7723 0 1457800 -384.7723 -384.7723 -0.017233331 -0.0086224255 -0.022047602 -0.021029966 -384.7723 0 1457900 -384.7723 -384.7723 -0.0099362068 -0.01744073 0.0083767541 -0.020744644 -384.7723 0 1458000 -384.7723 -384.7723 -0.0072792876 0.014835181 -0.013120887 -0.023552157 -384.7723 0 1458100 -384.7723 -384.7723 0.0033656007 0.0039403066 0.0030720728 0.0030844226 -384.7723 0 1458200 -384.7723 -384.7723 9.8739265e-06 8.9287613e-06 -4.166804e-05 6.2361059e-05 -384.7723 0 1458300 -384.7723 -384.7723 1.1004029e-06 2.8648091e-06 6.7745853e-06 -6.3381858e-06 -384.7723 0 1458397 -384.7723 -384.7723 1.0819709e-08 1.357884e-08 1.1162399e-08 7.7178875e-09 -384.7723 0 Loop time of 1.30784 on 1 procs for 1057 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 = -384.771113635 -384.772302439 -384.772302439 Force two-norm initial, final = 0.357639 2.9502e-11 Force max component initial, final = 0.336381 1.04821e-11 Final line search alpha, max atom move = 1 1.04821e-11 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1212 | 1.1212 | 1.1212 | 0.0 | 85.73 Neigh | 0.041247 | 0.041247 | 0.041247 | 0.0 | 3.15 Comm | 0.035938 | 0.035938 | 0.035938 | 0.0 | 2.75 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.0011916 | 0.0011916 | 0.0011916 | 0.0 | 0.09 Other | | 0.1081 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458397 -384.80896 -384.80896 -144.33006 91.479463 -34.890181 -489.57947 -384.80896 0 1458400 -384.80921 -384.80921 110.36481 -282.14491 43.895782 569.34355 -384.80921 0 1458500 -384.8105 -384.8105 1.8880403 2.8028354 4.8550126 -1.9937272 -384.8105 0 1458600 -384.81052 -384.81052 1.4289086 2.0651005 1.9040877 0.31753761 -384.81052 0 1458700 -384.81052 -384.81052 -0.63159285 -0.56374313 -0.77894932 -0.5520861 -384.81052 0 1458800 -384.81052 -384.81052 -0.020367676 -0.025928309 0.020281442 -0.055456161 -384.81052 0 1458900 -384.81052 -384.81052 0.0028510696 0.0021334861 0.0011210407 0.0052986821 -384.81052 0 1458902 -384.81052 -384.81052 -0.0097479743 -0.012554978 -0.0073100113 -0.0093789339 -384.81052 0 Loop time of 0.662619 on 1 procs for 505 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 = -384.808963996 -384.810515958 -384.810515958 Force two-norm initial, final = 0.406519 1.37235e-05 Force max component initial, final = 0.377953 9.68933e-06 Final line search alpha, max atom move = 1 9.68933e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54811 | 0.54811 | 0.54811 | 0.0 | 82.72 Neigh | 0.043299 | 0.043299 | 0.043299 | 0.0 | 6.53 Comm | 0.018825 | 0.018825 | 0.018825 | 0.0 | 2.84 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.08 Other | | 0.05173 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458902 -384.85094 -384.85094 -143.29868 139.09689 -39.144878 -529.84804 -384.85094 0 1459000 -384.85269 -384.85269 -17.91872 -9.0617642 -21.614817 -23.079577 -384.85269 0 1459100 -384.8527 -384.8527 1.8762126 -0.74315914 3.927904 2.443893 -384.8527 0 1459200 -384.8527 -384.8527 1.6722973 0.7283552 4.0182305 0.27030625 -384.8527 0 1459300 -384.8527 -384.8527 0.40700295 1.2317593 -0.26647796 0.25572746 -384.8527 0 1459400 -384.8527 -384.8527 0.51476282 -0.10804691 0.92187212 0.73046324 -384.8527 0 1459500 -384.8527 -384.8527 0.091670672 0.0076368416 0.050888003 0.21648717 -384.8527 0 1459524 -384.8527 -384.8527 0.064617426 -0.026843572 0.085038627 0.13565722 -384.8527 0 Loop time of 0.710898 on 1 procs for 622 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 = -384.850938692 -384.852703595 -384.852703595 Force two-norm initial, final = 0.446082 0.000131501 Force max component initial, final = 0.408963 0.000104726 Final line search alpha, max atom move = 1 0.000104726 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59176 | 0.59176 | 0.59176 | 0.0 | 83.24 Neigh | 0.035125 | 0.035125 | 0.035125 | 0.0 | 4.94 Comm | 0.021408 | 0.021408 | 0.021408 | 0.0 | 3.01 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.09 Other | | 0.06185 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 73 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459524 -384.89424 -384.89424 -138.20208 167.07987 -39.886249 -541.79986 -384.89424 0 1459600 -384.8961 -384.8961 2.5430447 -8.2985584 9.6776109 6.2500816 -384.8961 0 1459700 -384.89613 -384.89613 -0.30039409 -2.0795924 -1.7762337 2.9546439 -384.89613 0 1459800 -384.89614 -384.89614 -0.18993513 -0.11072401 -0.25811272 -0.20096865 -384.89614 0 1459900 -384.89614 -384.89614 -0.014345888 0.13281464 -0.64763034 0.47177804 -384.89614 0 1460000 -384.89614 -384.89614 -0.029018136 -0.031632407 -0.046668835 -0.008753165 -384.89614 0 1460100 -384.89614 -384.89614 0.032859373 0.036794051 0.032226549 0.029557518 -384.89614 0 1460200 -384.89614 -384.89614 -0.00017087641 -0.00026906284 -0.00021483556 -2.8730849e-05 -384.89614 0 1460282 -384.89614 -384.89614 -3.7562013e-06 9.3152906e-06 -2.4334803e-05 3.7509089e-06 -384.89614 0 Loop time of 0.853322 on 1 procs for 758 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 = -384.894242703 -384.896135953 -384.896135953 Force two-norm initial, final = 0.460558 2.04505e-08 Force max component initial, final = 0.418117 1.87769e-08 Final line search alpha, max atom move = 1 1.87769e-08 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71647 | 0.71647 | 0.71647 | 0.0 | 83.96 Neigh | 0.03316 | 0.03316 | 0.03316 | 0.0 | 3.89 Comm | 0.025796 | 0.025796 | 0.025796 | 0.0 | 3.02 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.10 Other | | 0.07696 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 64 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 : 1460282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460282 -384.93557 -384.93557 -127.96196 172.97821 -39.664948 -517.19913 -384.93557 0 1460300 -384.93704 -384.93704 -6.4530112 -38.911312 9.8562987 9.6959798 -384.93704 0 1460400 -384.93725 -384.93725 -1.8763021 -0.296521 -5.560105 0.2277198 -384.93725 0 1460500 -384.93725 -384.93725 -0.4489353 -0.60009078 -0.50019248 -0.24652263 -384.93725 0 1460600 -384.93725 -384.93725 0.10423449 0.19674056 -0.49911487 0.61507777 -384.93725 0 1460700 -384.93725 -384.93725 -0.0020290601 -0.010807735 -0.011879789 0.016600343 -384.93725 0 1460800 -384.93725 -384.93725 0.011128477 0.0012966759 0.0044993001 0.027589454 -384.93725 0 1460900 -384.93725 -384.93725 -0.0024680464 -0.0018383391 -0.002696885 -0.0028689152 -384.93725 0 1461000 -384.93725 -384.93725 3.2415885e-06 2.3465217e-05 -1.5504999e-05 1.7645484e-06 -384.93725 0 1461100 -384.93725 -384.93725 1.4231011e-07 8.23397e-08 1.7228496e-07 1.7230567e-07 -384.93725 0 1461188 -384.93725 -384.93725 3.1370449e-09 2.2134645e-09 -1.0401547e-08 1.7599218e-08 -384.93725 0 Loop time of 1.0818 on 1 procs for 906 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.935572686 -384.937248827 -384.937248827 Force two-norm initial, final = 0.441808 2.69405e-11 Force max component initial, final = 0.399061 1.35822e-11 Final line search alpha, max atom move = 1 1.35822e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93745 | 0.93745 | 0.93745 | 0.0 | 86.66 Neigh | 0.030563 | 0.030563 | 0.030563 | 0.0 | 2.83 Comm | 0.028231 | 0.028231 | 0.028231 | 0.0 | 2.61 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.09 Other | | 0.08446 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 1461188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461188 -384.97067 -384.97067 -110.59876 156.53649 -38.927334 -449.40543 -384.97067 0 1461200 -384.97165 -384.97165 -24.542192 -94.421561 9.5838896 11.211095 -384.97165 0 1461300 -384.97189 -384.97189 9.0297885 3.8087811 7.1339724 16.146612 -384.97189 0 1461400 -384.9719 -384.9719 0.40870541 0.58475996 2.1543117 -1.5129554 -384.9719 0 1461500 -384.9719 -384.9719 -1.0152736 -1.3838727 -0.88328154 -0.77866655 -384.9719 0 1461600 -384.9719 -384.9719 0.036127216 0.021190734 0.086018334 0.0011725813 -384.9719 0 1461700 -384.9719 -384.9719 -0.0054744787 0.00054440847 0.0098047386 -0.026772583 -384.9719 0 1461800 -384.9719 -384.9719 -0.00016201734 0.0026895999 0.0073194957 -0.010495148 -384.9719 0 1461900 -384.9719 -384.9719 6.4996174e-05 -0.0014278416 0.0015475962 7.5233919e-05 -384.9719 0 1462000 -384.9719 -384.9719 4.8408161e-05 -8.6782496e-05 -0.00014168392 0.0003736909 -384.9719 0 1462100 -384.9719 -384.9719 2.7230779e-05 1.7157953e-05 3.4696917e-05 2.9837468e-05 -384.9719 0 1462178 -384.9719 -384.9719 -7.8801117e-08 -8.8059227e-08 -8.8877067e-08 -5.9467058e-08 -384.9719 0 Loop time of 1.25081 on 1 procs for 990 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 = -384.970669684 -384.971901073 -384.971901073 Force two-norm initial, final = 0.38477 1.28175e-10 Force max component initial, final = 0.3467 6.85597e-11 Final line search alpha, max atom move = 1 6.85597e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99414 | 0.99414 | 0.99414 | 0.0 | 79.48 Neigh | 0.07214 | 0.07214 | 0.07214 | 0.0 | 5.77 Comm | 0.030672 | 0.030672 | 0.030672 | 0.0 | 2.45 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.07 Other | | 0.1527 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 Neighbor list builds = 86 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462178 -384.99531 -384.99531 -79.621082 119.02571 -37.106357 -320.78259 -384.99531 0 1462200 -384.99584 -384.99584 -6.7452428 -16.09828 8.7392472 -12.876696 -384.99584 0 1462300 -384.99592 -384.99592 -1.1477236 0.80988763 -2.1824743 -2.0705842 -384.99592 0 1462400 -384.99592 -384.99592 0.5632038 0.81345574 -0.52469225 1.4008479 -384.99592 0 1462500 -384.99592 -384.99592 0.19691613 0.067741448 0.22238757 0.30061936 -384.99592 0 1462600 -384.99592 -384.99592 -0.042241708 -0.083785895 -0.030765421 -0.01217381 -384.99592 0 1462653 -384.99592 -384.99592 0.092427428 0.034542062 0.11774679 0.12499343 -384.99592 0 Loop time of 0.664548 on 1 procs for 475 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 = -384.995310233 -384.995923231 -384.995923231 Force two-norm initial, final = 0.276384 0.000141458 Force max component initial, final = 0.247438 9.64298e-05 Final line search alpha, max atom move = 1 9.64298e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56346 | 0.56346 | 0.56346 | 0.0 | 84.79 Neigh | 0.026946 | 0.026946 | 0.026946 | 0.0 | 4.05 Comm | 0.018268 | 0.018268 | 0.018268 | 0.0 | 2.75 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.07 Other | | 0.05533 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462653 -385.00586 -385.00586 -36.895637 65.124961 -32.729113 -143.08276 -385.00586 0 1462700 -385.00598 -385.00598 -12.48037 -14.515052 -7.8389943 -15.087064 -385.00598 0 1462800 -385.00598 -385.00598 0.12625124 0.25640738 1.147431 -1.0250846 -385.00598 0 1462900 -385.00598 -385.00598 -0.15579799 0.13003805 -0.65109242 0.053660394 -385.00598 0 1463000 -385.00598 -385.00598 0.057367232 -0.068402181 0.10926003 0.13124385 -385.00598 0 1463100 -385.00598 -385.00598 -0.058622453 -0.12963882 -0.065013707 0.018785168 -385.00598 0 1463200 -385.00598 -385.00598 -0.027363107 0.019865737 -0.0035858965 -0.098369161 -385.00598 0 1463300 -385.00598 -385.00598 -0.0031917608 0.0048151521 -0.011726101 -0.0026643333 -385.00598 0 1463400 -385.00598 -385.00598 -0.0075451447 -0.0038995665 0.014265315 -0.033001182 -385.00598 0 1463490 -385.00598 -385.00598 7.5348733e-06 1.7851199e-05 -2.1759503e-05 2.6512924e-05 -385.00598 0 Loop time of 1.01012 on 1 procs for 837 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.005862066 -385.005983815 -385.005983815 Force two-norm initial, final = 0.128249 1.58112e-07 Force max component initial, final = 0.110359 4.01824e-08 Final line search alpha, max atom move = 1 4.01824e-08 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87572 | 0.87572 | 0.87572 | 0.0 | 86.69 Neigh | 0.011402 | 0.011402 | 0.011402 | 0.0 | 1.13 Comm | 0.024769 | 0.024769 | 0.024769 | 0.0 | 2.45 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.08 Other | | 0.09726 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 Neighbor list builds = 27 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 : 1463490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463490 -385.00052 -385.00052 16.700737 6.0212007 -21.664359 65.74537 -385.00052 0 1463500 -385.00057 -385.00057 2.5304349 -14.908712 15.472606 7.0274107 -385.00057 0 1463600 -385.00058 -385.00058 -0.28320458 -1.1021937 0.57755678 -0.32497682 -385.00058 0 1463700 -385.00058 -385.00058 -0.084070504 -0.28317219 -0.22744197 0.25840265 -385.00058 0 1463800 -385.00058 -385.00058 -0.16867747 -0.0098881079 -0.059144713 -0.4369996 -385.00058 0 1463900 -385.00058 -385.00058 -0.072846561 -0.18683965 -0.082053195 0.050353161 -385.00058 0 1464000 -385.00058 -385.00058 -0.0031440975 -0.025033169 -0.063044391 0.078645267 -385.00058 0 1464100 -385.00058 -385.00058 -0.012545604 0.014566302 -0.0034418133 -0.048761299 -385.00058 0 1464200 -385.00058 -385.00058 -0.0091237438 -0.0088169657 -0.0097478151 -0.0088064508 -385.00058 0 1464300 -385.00058 -385.00058 2.7362017e-05 2.9651038e-05 3.5003974e-05 1.743104e-05 -385.00058 0 1464400 -385.00058 -385.00058 1.8799519e-08 2.4542704e-09 6.9691677e-08 -1.574739e-08 -385.00058 0 1464414 -385.00058 -385.00058 1.1167194e-09 1.154197e-09 1.0936083e-09 1.1023528e-09 -385.00058 0 Loop time of 1.24964 on 1 procs for 924 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.000515439 -385.000579801 -385.000579801 Force two-norm initial, final = 0.0610409 5.77608e-12 Force max component initial, final = 0.0507073 1.10019e-12 Final line search alpha, max atom move = 1 1.10019e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1089 | 1.1089 | 1.1089 | 0.0 | 88.74 Neigh | 0.0056181 | 0.0056181 | 0.0056181 | 0.0 | 0.45 Comm | 0.041583 | 0.041583 | 0.041583 | 0.0 | 3.33 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.08 Other | | 0.09236 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 1464414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464414 -384.97995 -384.97995 73.731653 -51.318866 -6.9739301 279.48775 -384.97995 0 1464500 -384.98048 -384.98048 -0.6774783 0.52375408 -4.5382835 1.9820945 -384.98048 0 1464600 -384.98048 -384.98048 -2.677005 -1.4409776 -5.8176405 -0.77239691 -384.98048 0 1464700 -384.98048 -384.98048 0.39637877 0.43164585 0.2601954 0.49729506 -384.98048 0 1464800 -384.98048 -384.98048 -0.01857697 -0.049867067 0.027457931 -0.033321773 -384.98048 0 1464900 -384.98048 -384.98048 -2.524802e-05 -7.0915633e-05 0.00019804143 -0.00020286985 -384.98048 0 1465000 -384.98048 -384.98048 5.1608779e-07 2.4824594e-06 4.9568638e-07 -1.4298824e-06 -384.98048 0 1465100 -384.98048 -384.98048 1.1250217e-08 2.1448385e-08 3.6445471e-08 -2.4143203e-08 -384.98048 0 1465162 -384.98048 -384.98048 -1.0286302e-07 -1.0212044e-07 -1.1910867e-07 -8.7359952e-08 -384.98048 0 Loop time of 0.881649 on 1 procs for 748 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 = -384.979952492 -384.980482607 -384.980482607 Force two-norm initial, final = 0.233556 1.4081e-10 Force max component initial, final = 0.215563 9.18725e-11 Final line search alpha, max atom move = 1 9.18725e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7567 | 0.7567 | 0.7567 | 0.0 | 85.83 Neigh | 0.022804 | 0.022804 | 0.022804 | 0.0 | 2.59 Comm | 0.02229 | 0.02229 | 0.02229 | 0.0 | 2.53 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.09 Other | | 0.07897 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 1465162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465162 -384.94709 -384.94709 113.24101 -110.26493 3.4973096 446.49064 -384.94709 0 1465200 -384.9483 -384.9483 -1.4591152 0.95137276 -1.931308 -3.3974102 -384.9483 0 1465300 -384.94835 -384.94835 -0.93579677 -0.65173585 -3.3384748 1.1828204 -384.94835 0 1465400 -384.94835 -384.94835 -0.65138994 -0.55431759 -0.60805931 -0.79179293 -384.94835 0 1465500 -384.94835 -384.94835 -0.33639884 -0.28854194 -0.31801344 -0.40264115 -384.94835 0 1465600 -384.94835 -384.94835 0.0019323109 -0.019115442 0.067012045 -0.04209967 -384.94835 0 1465700 -384.94835 -384.94835 0.011441616 0.007601208 0.030638144 -0.0039145045 -384.94835 0 1465800 -384.94835 -384.94835 0.017362585 0.03829013 0.025689424 -0.011891799 -384.94835 0 1465900 -384.94835 -384.94835 9.2527601e-06 -0.00053382411 0.00084146043 -0.00027987804 -384.94835 0 1466000 -384.94835 -384.94835 1.2119586e-06 3.6010166e-07 8.3674635e-06 -5.0916894e-06 -384.94835 0 1466100 -384.94835 -384.94835 -1.6577579e-07 -1.4397153e-07 2.9355763e-10 -3.536494e-07 -384.94835 0 1466115 -384.94835 -384.94835 2.7861938e-09 -1.5365073e-08 1.3418757e-08 1.0304897e-08 -384.94835 0 Loop time of 0.97693 on 1 procs for 953 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 = -384.947094985 -384.948347519 -384.948347519 Force two-norm initial, final = 0.375504 2.80842e-11 Force max component initial, final = 0.344392 1.18554e-11 Final line search alpha, max atom move = 1 1.18554e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84536 | 0.84536 | 0.84536 | 0.0 | 86.53 Neigh | 0.016829 | 0.016829 | 0.016829 | 0.0 | 1.72 Comm | 0.0284 | 0.0284 | 0.0284 | 0.0 | 2.91 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.09 Other | | 0.08525 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 1466115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466115 -384.90586 -384.90586 132.66103 -162.66525 10.416091 550.23226 -384.90586 0 1466200 -384.90771 -384.90771 -11.296295 -14.390739 -22.858374 3.3602258 -384.90771 0 1466300 -384.90772 -384.90772 -8.7963022 -16.463722 -16.902588 6.9774032 -384.90772 0 1466400 -384.90773 -384.90773 -4.9008991 -8.1467856 -8.3909425 1.8350307 -384.90773 0 1466500 -384.90773 -384.90773 -0.30378274 0.43497521 0.50172407 -1.8480475 -384.90773 0 1466600 -384.90773 -384.90773 0.073700122 -0.5339701 -0.43674772 1.1918182 -384.90773 0 1466700 -384.90773 -384.90773 0.045497201 0.050112583 0.050396741 0.03598228 -384.90773 0 1466799 -384.90773 -384.90773 -0.030363778 -0.034767491 -0.026443893 -0.02987995 -384.90773 0 Loop time of 1.40623 on 1 procs for 684 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 = -384.905864805 -384.907730561 -384.907730561 Force two-norm initial, final = 0.467955 4.1221e-05 Force max component initial, final = 0.424463 2.68309e-05 Final line search alpha, max atom move = 1 2.68309e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0865 | 1.0865 | 1.0865 | 0.0 | 77.26 Neigh | 0.17144 | 0.17144 | 0.17144 | 0.0 | 12.19 Comm | 0.027907 | 0.027907 | 0.027907 | 0.0 | 1.98 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.01 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.06 Other | | 0.1195 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 194 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466799 -384.86013 -384.86013 141.5536 -192.0354 19.821821 596.87439 -384.86013 0 1466800 -384.86027 -384.86027 -228.18159 -284.935 -218.20919 -181.40056 -384.86027 0 1466900 -384.86227 -384.86227 8.3403955 13.895964 13.208064 -2.0828414 -384.86227 0 1467000 -384.86228 -384.86228 1.6954884 3.8434423 2.9522807 -1.7092578 -384.86228 0 1467100 -384.86228 -384.86228 -0.45030477 -0.033577706 -0.86145192 -0.4558847 -384.86228 0 1467200 -384.86228 -384.86228 -0.066180488 0.074465571 -0.13797652 -0.13503051 -384.86228 0 1467300 -384.86228 -384.86228 -0.057624919 -0.080962535 -0.11118997 0.019277743 -384.86228 0 1467370 -384.86228 -384.86228 -0.041184671 0.016436786 -0.072793482 -0.067197318 -384.86228 0 Loop time of 1.14847 on 1 procs for 571 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.860131752 -384.86227917 -384.86227917 Force two-norm initial, final = 0.511559 8.55407e-05 Force max component initial, final = 0.460507 5.61685e-05 Final line search alpha, max atom move = 1 5.61685e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97151 | 0.97151 | 0.97151 | 0.0 | 84.59 Neigh | 0.031683 | 0.031683 | 0.031683 | 0.0 | 2.76 Comm | 0.036687 | 0.036687 | 0.036687 | 0.0 | 3.19 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.06 Other | | 0.1078 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 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 : 1467370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467370 -384.81332 -384.81332 147.86716 -192.3852 26.805553 609.18114 -384.81332 0 1467400 -384.8154 -384.8154 3.9774194 69.848817 -82.201368 24.28481 -384.8154 0 1467500 -384.81552 -384.81552 1.3633433 1.1826847 1.7593964 1.1479489 -384.81552 0 1467600 -384.81552 -384.81552 -0.49935423 -1.3256219 0.023751482 -0.19619227 -384.81552 0 1467700 -384.81552 -384.81552 -0.2366186 0.0030748668 -0.32433548 -0.38859519 -384.81552 0 1467800 -384.81552 -384.81552 -0.28657338 -0.5457559 -0.38247662 0.068512382 -384.81552 0 1467900 -384.81552 -384.81552 -0.044403201 -0.063682671 0.011231822 -0.080758753 -384.81552 0 1468000 -384.81552 -384.81552 -0.053467878 -0.0237915 -0.001224753 -0.13538738 -384.81552 0 1468100 -384.81552 -384.81552 -0.12108392 -0.17715207 -0.059558672 -0.12654101 -384.81552 0 1468200 -384.81552 -384.81552 0.00025140013 0.00027912961 0.00026539583 0.00020967496 -384.81552 0 1468300 -384.81552 -384.81552 3.8501718e-05 5.17693e-05 2.6905471e-05 3.6830384e-05 -384.81552 0 1468400 -384.81552 -384.81552 -5.3826447e-09 1.6513088e-08 7.7301036e-08 -1.0996206e-07 -384.81552 0 1468482 -384.81552 -384.81552 1.1606013e-08 1.7005548e-08 1.017124e-08 7.6412523e-09 -384.81552 0 Loop time of 2.40182 on 1 procs for 1112 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 = -384.813318957 -384.81552208 -384.81552208 Force two-norm initial, final = 0.521519 1.841e-11 Force max component initial, final = 0.470075 1.31276e-11 Final line search alpha, max atom move = 1 1.31276e-11 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9643 | 1.9643 | 1.9643 | 0.0 | 81.78 Neigh | 0.11671 | 0.11671 | 0.11671 | 0.0 | 4.86 Comm | 0.080212 | 0.080212 | 0.080212 | 0.0 | 3.34 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.0012338 | 0.0012338 | 0.0012338 | 0.0 | 0.05 Other | | 0.2392 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 65 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 : 1468482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468482 -384.84599 -384.84599 -149.31801 -29.946483 4.6375151 -422.64505 -384.84599 0 1468500 -384.84687 -384.84687 -6.7610245 -24.083871 38.074422 -34.273624 -384.84687 0 1468600 -384.84696 -384.84696 7.0084303 3.5828549 16.270631 1.1718054 -384.84696 0 1468700 -384.84697 -384.84697 0.45890634 -0.30185905 0.61536932 1.0632087 -384.84697 0 1468800 -384.84697 -384.84697 -0.032986973 -0.072792268 -0.016802666 -0.0093659844 -384.84697 0 1468900 -384.84697 -384.84697 -0.0018809387 -0.0067012011 -0.0026698052 0.0037281903 -384.84697 0 1469000 -384.84697 -384.84697 -0.00038909314 0.003845114 -0.006734463 0.0017220696 -384.84697 0 1469100 -384.84697 -384.84697 -0.00073538645 -0.002909285 0.00053143998 0.00017168562 -384.84697 0 1469200 -384.84697 -384.84697 1.3737702e-05 1.2305968e-05 1.3777872e-05 1.5129265e-05 -384.84697 0 1469300 -384.84697 -384.84697 8.6057619e-08 1.102939e-07 1.3495894e-07 1.2920016e-08 -384.84697 0 1469351 -384.84697 -384.84697 -1.0290926e-09 1.4330324e-09 -4.3241395e-09 -1.9617065e-10 -384.84697 0 Loop time of 1.19304 on 1 procs for 869 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 = -384.845989568 -384.846972337 -384.846972337 Force two-norm initial, final = 0.343638 6.211e-12 Force max component initial, final = 0.326186 3.33654e-12 Final line search alpha, max atom move = 1 3.33654e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0135 | 1.0135 | 1.0135 | 0.0 | 84.96 Neigh | 0.029855 | 0.029855 | 0.029855 | 0.0 | 2.50 Comm | 0.041009 | 0.041009 | 0.041009 | 0.0 | 3.44 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.08 Other | | 0.1074 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 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 : 1469351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469351 -384.80155 -384.80155 151.76177 -163.36148 47.113462 571.53332 -384.80155 0 1469400 -384.80335 -384.80335 21.606015 -14.369049 24.016115 55.170978 -384.80335 0 1469500 -384.8034 -384.8034 15.071765 6.13577 6.7379876 32.341537 -384.8034 0 1469600 -384.80341 -384.80341 4.6072532 1.5778037 1.7074391 10.536517 -384.80341 0 1469700 -384.80342 -384.80342 1.7442794 3.8741691 3.7723045 -2.4136355 -384.80342 0 1469800 -384.80342 -384.80342 0.26697615 0.24280977 0.54788997 0.010228713 -384.80342 0 1469900 -384.80342 -384.80342 0.16219023 0.072326165 0.073242196 0.34100232 -384.80342 0 1470000 -384.80342 -384.80342 0.00099206287 0.0014450218 -0.00073087229 0.0022620391 -384.80342 0 1470100 -384.80342 -384.80342 4.6282031e-05 0.00017289363 -0.00019804643 0.00016399889 -384.80342 0 1470200 -384.80342 -384.80342 1.4284882e-08 -7.5534932e-07 5.6394437e-07 2.3425959e-07 -384.80342 0 1470300 -384.80342 -384.80342 -4.1741498e-09 -7.3530943e-09 2.3433585e-08 -2.860294e-08 -384.80342 0 1470342 -384.80342 -384.80342 -1.4537491e-09 -1.2140706e-09 -1.8747911e-09 -1.2723858e-09 -384.80342 0 Loop time of 1.26102 on 1 procs for 991 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.801552566 -384.803416892 -384.803416892 Force two-norm initial, final = 0.485942 2.6186e-12 Force max component initial, final = 0.441025 1.44686e-12 Final line search alpha, max atom move = 1 1.44686e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95199 | 0.95199 | 0.95199 | 0.0 | 75.49 Neigh | 0.13038 | 0.13038 | 0.13038 | 0.0 | 10.34 Comm | 0.053817 | 0.053817 | 0.053817 | 0.0 | 4.27 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.08 Other | | 0.1237 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 Neighbor list builds = 200 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470342 -384.76195 -384.76195 167.37498 -99.862386 48.65892 553.32839 -384.76195 0 1470400 -384.76357 -384.76357 6.3308754 -9.6876505 22.141162 6.5391147 -384.76357 0 1470500 -384.7636 -384.7636 -0.74878604 0.76909701 -3.030486 0.015030838 -384.7636 0 1470600 -384.7636 -384.7636 0.34120615 0.293411 0.16621647 0.56399098 -384.7636 0 1470700 -384.7636 -384.7636 -0.10624588 -0.54746124 -0.12887105 0.35759464 -384.7636 0 1470800 -384.7636 -384.7636 -0.14527482 -0.14285327 -0.19381077 -0.099160416 -384.7636 0 1470857 -384.7636 -384.7636 0.019783823 -0.0071429561 0.020072116 0.046422309 -384.7636 0 Loop time of 0.537917 on 1 procs for 515 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 = -384.761948793 -384.7636042 -384.7636042 Force two-norm initial, final = 0.45913 5.02838e-05 Force max component initial, final = 0.427044 3.58233e-05 Final line search alpha, max atom move = 1 3.58233e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45131 | 0.45131 | 0.45131 | 0.0 | 83.90 Neigh | 0.023332 | 0.023332 | 0.023332 | 0.0 | 4.34 Comm | 0.015425 | 0.015425 | 0.015425 | 0.0 | 2.87 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.10 Other | | 0.04719 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 1470857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470857 -384.72831 -384.72831 172.29484 -36.048879 44.575792 508.3576 -384.72831 0 1470900 -384.72958 -384.72958 -2.6715476 -29.891265 9.0538773 12.822744 -384.72958 0 1471000 -384.72962 -384.72962 7.9459739 15.81138 12.836927 -4.8103859 -384.72962 0 1471100 -384.72962 -384.72962 4.2241177 6.8991751 6.0882199 -0.31504175 -384.72962 0 1471200 -384.72962 -384.72962 0.78343216 1.1949879 1.0694468 0.085861776 -384.72962 0 1471300 -384.72963 -384.72963 -0.2138458 -0.68952554 0.075959657 -0.027971508 -384.72963 0 1471400 -384.72963 -384.72963 -0.15610981 -0.44251869 0.0095525565 -0.035363298 -384.72963 0 1471500 -384.72963 -384.72963 -0.014350475 -0.031938418 -0.0020436309 -0.0090693762 -384.72963 0 1471560 -384.72963 -384.72963 -0.0077588987 0.01824279 -0.010384188 -0.031135298 -384.72963 0 Loop time of 0.748408 on 1 procs for 703 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 = -384.728312922 -384.729625087 -384.729625087 Force two-norm initial, final = 0.414818 4.56482e-05 Force max component initial, final = 0.39241 2.4032e-05 Final line search alpha, max atom move = 1 2.4032e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60466 | 0.60466 | 0.60466 | 0.0 | 80.79 Neigh | 0.058903 | 0.058903 | 0.058903 | 0.0 | 7.87 Comm | 0.023077 | 0.023077 | 0.023077 | 0.0 | 3.08 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.09 Other | | 0.06096 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4383 ave 4383 max 4383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 126 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471560 -384.70193 -384.70193 153.86799 -1.9755404 37.804486 425.77502 -384.70193 0 1471600 -384.70275 -384.70275 -38.004188 -44.007163 -72.059765 2.0543621 -384.70275 0 1471700 -384.70278 -384.70278 -12.176704 -19.661647 -18.975676 2.1072107 -384.70278 0 1471800 -384.70279 -384.70279 -4.4752063 -7.1188334 -6.8442784 0.53749293 -384.70279 0 1471900 -384.70279 -384.70279 -0.90714022 -1.3067941 -1.2641535 -0.15047311 -384.70279 0 1472000 -384.7028 -384.7028 0.4095691 0.5945079 0.50649493 0.12770447 -384.7028 0 1472100 -384.7028 -384.7028 0.29581838 0.68504849 0.22686946 -0.024462811 -384.7028 0 1472200 -384.7028 -384.7028 0.071714358 -0.062813875 0.25881903 0.019137916 -384.7028 0 1472300 -384.7028 -384.7028 0.022573236 0.015314398 0.02650182 0.025903489 -384.7028 0 1472400 -384.7028 -384.7028 2.0187366e-05 0.000232858 -2.9309434e-05 -0.00014298647 -384.7028 0 1472500 -384.7028 -384.7028 2.7750861e-05 3.109429e-05 1.587658e-06 5.0570634e-05 -384.7028 0 1472591 -384.7028 -384.7028 -5.053493e-08 1.8779435e-07 -1.5727383e-06 1.2333391e-06 -384.7028 0 Loop time of 1.26205 on 1 procs for 1031 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 = -384.701927234 -384.702795055 -384.702795055 Force two-norm initial, final = 0.344902 1.57955e-09 Force max component initial, final = 0.328726 1.21449e-09 Final line search alpha, max atom move = 1 1.21449e-09 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.033 | 1.033 | 1.033 | 0.0 | 81.85 Neigh | 0.09157 | 0.09157 | 0.09157 | 0.0 | 7.26 Comm | 0.045364 | 0.045364 | 0.045364 | 0.0 | 3.59 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.02 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.08 Other | | 0.09092 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 186 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472591 -384.6834 -384.6834 115.011 -6.2264325 26.027839 325.23158 -384.6834 0 1472600 -384.68376 -384.68376 -126.84132 -212.11111 -59.812354 -108.60051 -384.68376 0 1472700 -384.68386 -384.68386 -3.9527635 -5.7642934 -3.6987838 -2.3952134 -384.68386 0 1472800 -384.68387 -384.68387 -0.34111967 -1.4079417 -0.82306598 1.2076486 -384.68387 0 1472900 -384.68387 -384.68387 -0.16960892 -0.16574511 -0.21816872 -0.12491291 -384.68387 0 1473000 -384.68387 -384.68387 -0.020273357 -0.013049293 -0.019124127 -0.028646651 -384.68387 0 1473100 -384.68387 -384.68387 -0.0068277761 -0.0078287776 -0.0086498319 -0.0040047188 -384.68387 0 1473200 -384.68387 -384.68387 0.00055204394 0.00049167113 0.00016389738 0.0010005633 -384.68387 0 1473300 -384.68387 -384.68387 1.2999161e-07 -2.7020454e-05 -1.2410018e-06 2.8651431e-05 -384.68387 0 1473400 -384.68387 -384.68387 -1.0664611e-08 -2.6739763e-08 -1.6652071e-08 1.1398e-08 -384.68387 0 1473420 -384.68387 -384.68387 -2.7527542e-08 -6.086409e-08 -4.2692494e-08 2.0973958e-08 -384.68387 0 Loop time of 0.931315 on 1 procs for 829 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 = -384.683400382 -384.683866036 -384.683866036 Force two-norm initial, final = 0.261801 6.39208e-11 Force max component initial, final = 0.251141 4.70063e-11 Final line search alpha, max atom move = 1 4.70063e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78408 | 0.78408 | 0.78408 | 0.0 | 84.19 Neigh | 0.045129 | 0.045129 | 0.045129 | 0.0 | 4.85 Comm | 0.024036 | 0.024036 | 0.024036 | 0.0 | 2.58 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.09 Other | | 0.07706 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473420 -384.67297 -384.67297 71.832794 -8.334916 14.821422 209.01188 -384.67297 0 1473500 -384.67314 -384.67314 -0.61916863 -7.2552656 1.7542337 3.643526 -384.67314 0 1473600 -384.67314 -384.67314 1.5571354 1.0629824 0.15897592 3.449448 -384.67314 0 1473700 -384.67314 -384.67314 -0.15849017 -0.37737829 0.029720087 -0.12781232 -384.67314 0 1473800 -384.67314 -384.67314 0.030450143 0.043743242 0.021938868 0.025668321 -384.67314 0 1473900 -384.67314 -384.67314 5.5334506e-05 0.00051873468 0.00086133024 -0.0012140614 -384.67314 0 1474000 -384.67314 -384.67314 2.7316917e-06 6.7509044e-07 1.7806267e-06 5.7393578e-06 -384.67314 0 1474100 -384.67314 -384.67314 -1.5728421e-06 -1.0486563e-06 -2.1704523e-06 -1.4994177e-06 -384.67314 0 1474142 -384.67314 -384.67314 5.8444941e-08 6.9165783e-08 5.0068267e-08 5.6100772e-08 -384.67314 0 Loop time of 0.730755 on 1 procs for 722 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 = -384.672969965 -384.673136993 -384.673136993 Force two-norm initial, final = 0.166618 8.33197e-11 Force max component initial, final = 0.161419 5.34223e-11 Final line search alpha, max atom move = 1 5.34223e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63233 | 0.63233 | 0.63233 | 0.0 | 86.53 Neigh | 0.015605 | 0.015605 | 0.015605 | 0.0 | 2.14 Comm | 0.020205 | 0.020205 | 0.020205 | 0.0 | 2.76 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.09 Other | | 0.0618 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 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 : 1474142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474142 -384.67064 -384.67064 42.757993 19.380161 8.8495515 100.04427 -384.67064 0 1474200 -384.67067 -384.67067 10.13342 11.943924 14.054399 4.4019368 -384.67067 0 1474300 -384.67067 -384.67067 0.00040894841 0.035601629 -0.36252582 0.32815104 -384.67067 0 1474400 -384.67067 -384.67067 0.21742067 0.38905594 0.3472578 -0.084051732 -384.67067 0 1474500 -384.67067 -384.67067 -0.00011700544 0.0017143026 0.00080845971 -0.0028737786 -384.67067 0 1474600 -384.67067 -384.67067 0.0084035349 0.013308203 0.0042878736 0.0076145281 -384.67067 0 1474700 -384.67067 -384.67067 0.0008640997 0.00042660282 0.0018452326 0.00032046369 -384.67067 0 Loop time of 0.556181 on 1 procs for 558 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 = -384.67063895 -384.670667863 -384.670667863 Force two-norm initial, final = 0.0800575 2.08996e-06 Force max component initial, final = 0.0772707 1.42528e-06 Final line search alpha, max atom move = 1 1.42528e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4848 | 0.4848 | 0.4848 | 0.0 | 87.17 Neigh | 0.0068121 | 0.0068121 | 0.0068121 | 0.0 | 1.22 Comm | 0.015291 | 0.015291 | 0.015291 | 0.0 | 2.75 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.10 Other | | 0.0486 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 1474700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474700 -384.67637 -384.67637 10.147784 47.100635 3.4026841 -20.059968 -384.67637 0 1474800 -384.67641 -384.67641 -0.39945616 -0.20300695 1.5843857 -2.5797472 -384.67641 0 1474900 -384.67641 -384.67641 1.0286498 0.80369061 0.77437214 1.5078868 -384.67641 0 1475000 -384.67641 -384.67641 0.067418503 0.071499078 0.045131212 0.08562522 -384.67641 0 1475100 -384.67641 -384.67641 0.16725329 0.024651935 -0.039540557 0.51664849 -384.67641 0 1475200 -384.67641 -384.67641 0.099729348 0.044838707 -0.021272364 0.2756217 -384.67641 0 1475300 -384.67641 -384.67641 0.10987639 0.08576426 0.044103566 0.19976134 -384.67641 0 1475400 -384.67641 -384.67641 0.0068277641 -0.0015854526 0.012100355 0.0099683899 -384.67641 0 1475500 -384.67641 -384.67641 0.0004768545 0.00068082193 0.0002910115 0.00045873006 -384.67641 0 1475600 -384.67641 -384.67641 1.4431069e-06 -7.8032042e-07 1.4664554e-05 -9.5549132e-06 -384.67641 0 1475700 -384.67641 -384.67641 3.7186745e-07 9.5680849e-07 2.8058167e-07 -1.2178782e-07 -384.67641 0 1475800 -384.67641 -384.67641 6.5807399e-09 -1.160476e-09 3.482099e-09 1.7420597e-08 -384.67641 0 Loop time of 1.1734 on 1 procs for 1100 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 = -384.676373378 -384.676409239 -384.676409239 Force two-norm initial, final = 0.0459941 1.55149e-11 Force max component initial, final = 0.0363806 1.34559e-11 Final line search alpha, max atom move = 1 1.34559e-11 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0371 | 1.0371 | 1.0371 | 0.0 | 88.39 Neigh | 0.0087936 | 0.0087936 | 0.0087936 | 0.0 | 0.75 Comm | 0.030105 | 0.030105 | 0.030105 | 0.0 | 2.57 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.02 Modify | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 0.09 Other | | 0.09607 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 1475800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475800 -384.69004 -384.69004 -40.393468 36.646318 -5.4016248 -152.4251 -384.69004 0 1475900 -384.69025 -384.69025 -3.8624196 0.3474155 -1.0487603 -10.885914 -384.69025 0 1476000 -384.69025 -384.69025 -1.5166185 0.039028357 -0.2012834 -4.3876006 -384.69025 0 1476100 -384.69025 -384.69025 -0.78629105 -0.32817028 -0.39872619 -1.6319767 -384.69025 0 1476200 -384.69025 -384.69025 0.44182853 0.61072077 0.45320146 0.26156335 -384.69025 0 1476300 -384.69025 -384.69025 0.002575674 -0.00093860154 -0.00012722884 0.0087928524 -384.69025 0 1476368 -384.69025 -384.69025 -0.022363072 -0.029315486 -0.036843651 -0.0009300792 -384.69025 0 Loop time of 0.638431 on 1 procs for 568 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 = -384.690038718 -384.690254637 -384.690254637 Force two-norm initial, final = 0.131824 3.9665e-05 Force max component initial, final = 0.117734 2.84564e-05 Final line search alpha, max atom move = 1 2.84564e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54004 | 0.54004 | 0.54004 | 0.0 | 84.59 Neigh | 0.027173 | 0.027173 | 0.027173 | 0.0 | 4.26 Comm | 0.018164 | 0.018164 | 0.018164 | 0.0 | 2.85 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.01 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.10 Other | | 0.05234 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 1476368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476368 -384.71147 -384.71147 -98.040856 9.8047923 -16.332533 -287.59483 -384.71147 0 1476400 -384.71201 -384.71201 41.655285 44.957132 29.986894 50.021831 -384.71201 0 1476500 -384.71204 -384.71204 -1.2031876 -3.1922481 1.822083 -2.2393979 -384.71204 0 1476600 -384.71204 -384.71204 -0.8357556 -1.9037494 -0.96855316 0.36503573 -384.71204 0 1476700 -384.71204 -384.71204 -0.76165188 -1.2149992 -1.4240382 0.35408183 -384.71204 0 1476800 -384.71204 -384.71204 0.07843341 -0.11499554 0.28726696 0.063028808 -384.71204 0 1476900 -384.71204 -384.71204 0.025762651 0.032760967 -0.012489872 0.057016857 -384.71204 0 1477000 -384.71204 -384.71204 0.054978932 0.0090370304 0.065810105 0.09008966 -384.71204 0 1477100 -384.71204 -384.71204 -0.0017577016 -0.0017779249 -0.001655412 -0.0018397679 -384.71204 0 1477175 -384.71204 -384.71204 -1.4226157e-05 -7.1406468e-06 -1.5721717e-05 -1.9816108e-05 -384.71204 0 Loop time of 0.812762 on 1 procs for 807 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 = -384.71146583 -384.712039507 -384.712039507 Force two-norm initial, final = 0.237054 2.14325e-08 Force max component initial, final = 0.222126 1.53056e-08 Final line search alpha, max atom move = 1 1.53056e-08 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69733 | 0.69733 | 0.69733 | 0.0 | 85.80 Neigh | 0.022676 | 0.022676 | 0.022676 | 0.0 | 2.79 Comm | 0.023162 | 0.023162 | 0.023162 | 0.0 | 2.85 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.10 Other | | 0.06866 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 1477175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477175 -384.74037 -384.74037 -138.16483 14.990083 -24.076454 -405.40812 -384.74037 0 1477200 -384.7413 -384.7413 21.353636 27.137579 -19.484543 56.407873 -384.7413 0 1477300 -384.74139 -384.74139 5.133527 9.0336475 11.019579 -4.6526457 -384.74139 0 1477400 -384.7414 -384.7414 4.4332935 7.8905578 8.3481821 -2.9388595 -384.7414 0 1477500 -384.7414 -384.7414 1.8719128 2.6195985 2.6747364 0.32140338 -384.7414 0 1477600 -384.7414 -384.7414 -0.0082031677 -0.14732337 0.24382757 -0.1211137 -384.7414 0 1477700 -384.7414 -384.7414 -0.11779387 -0.15956159 -0.049987872 -0.14383216 -384.7414 0 1477800 -384.7414 -384.7414 -0.012626804 -0.0086418378 -0.0083565666 -0.020882009 -384.7414 0 1477900 -384.7414 -384.7414 -1.2896763e-05 0.00017581713 0.00040836826 -0.00062287568 -384.7414 0 1478000 -384.7414 -384.7414 4.0714886e-07 1.2934755e-05 -1.5345777e-05 3.6324687e-06 -384.7414 0 1478100 -384.7414 -384.7414 -3.0173591e-08 1.558311e-07 -3.0476768e-07 5.8415803e-08 -384.7414 0 1478135 -384.7414 -384.7414 5.7601371e-09 8.263425e-09 8.8307718e-09 1.8621446e-10 -384.7414 0 Loop time of 2.09135 on 1 procs for 960 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 = -384.740369827 -384.741401251 -384.741401251 Force two-norm initial, final = 0.331775 1.21186e-11 Force max component initial, final = 0.313078 6.81826e-12 Final line search alpha, max atom move = 1 6.81826e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.773 | 1.773 | 1.773 | 0.0 | 84.78 Neigh | 0.11464 | 0.11464 | 0.11464 | 0.0 | 5.48 Comm | 0.047849 | 0.047849 | 0.047849 | 0.0 | 2.29 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0010831 | 0.0010831 | 0.0010831 | 0.0 | 0.05 Other | | 0.1545 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 194 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478135 -384.77606 -384.77606 -151.97296 57.864217 -30.076951 -483.70614 -384.77606 0 1478200 -384.77748 -384.77748 -19.700045 -36.569931 -13.970133 -8.5600698 -384.77748 0 1478300 -384.7775 -384.7775 2.2365688 3.8850509 3.494454 -0.66979849 -384.7775 0 1478400 -384.7775 -384.7775 0.2574843 0.71277963 -0.4596957 0.51936897 -384.7775 0 1478500 -384.7775 -384.7775 0.078009165 0.03873906 0.0082879946 0.18700044 -384.7775 0 1478600 -384.7775 -384.7775 -0.00014055777 -0.000849158 0.00046098452 -3.3499818e-05 -384.7775 0 1478700 -384.7775 -384.7775 1.8474013e-06 1.6938335e-06 1.6649295e-05 -1.2800924e-05 -384.7775 0 1478789 -384.7775 -384.7775 -7.3751465e-09 -2.1120098e-07 2.5579852e-09 1.8651756e-07 -384.7775 0 Loop time of 0.837564 on 1 procs for 654 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 = -384.776060973 -384.777504981 -384.777504981 Force two-norm initial, final = 0.397301 2.56594e-10 Force max component initial, final = 0.373481 1.63028e-10 Final line search alpha, max atom move = 1 1.63028e-10 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71624 | 0.71624 | 0.71624 | 0.0 | 85.52 Neigh | 0.038087 | 0.038087 | 0.038087 | 0.0 | 4.55 Comm | 0.021307 | 0.021307 | 0.021307 | 0.0 | 2.54 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.08 Other | | 0.06114 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478789 -384.81715 -384.81715 -148.95644 113.84651 -31.108243 -529.60758 -384.81715 0 1478800 -384.81851 -384.81851 -15.390568 -3.0053034 -66.734425 23.568025 -384.81851 0 1478900 -384.8189 -384.8189 6.4352646 14.944462 8.6115124 -4.2501806 -384.8189 0 1479000 -384.81891 -384.81891 1.5622527 3.3550793 3.2366282 -1.9049493 -384.81891 0 1479100 -384.81891 -384.81891 1.877712 2.8714584 2.8120036 -0.050325891 -384.81891 0 1479200 -384.81891 -384.81891 0.12987564 0.21796001 0.29486288 -0.12319597 -384.81891 0 1479300 -384.81891 -384.81891 -0.11194258 -0.20295893 -0.027427638 -0.10544117 -384.81891 0 1479400 -384.81891 -384.81891 -0.13268029 -0.23931621 0.019799532 -0.17852418 -384.81891 0 1479500 -384.81891 -384.81891 -0.1506113 -0.13677022 -0.16148653 -0.15357714 -384.81891 0 1479600 -384.81891 -384.81891 -0.0075657881 -0.023497381 -0.018924398 0.019724415 -384.81891 0 1479700 -384.81891 -384.81891 -0.0031946623 -0.0064630122 0.0004631802 -0.003584155 -384.81891 0 1479800 -384.81891 -384.81891 -0.00027397428 -0.00029486918 -0.00079165952 0.00026460587 -384.81891 0 1479900 -384.81891 -384.81891 -4.0777763e-06 0.00022235359 -0.00019956517 -3.5021748e-05 -384.81891 0 1480000 -384.81891 -384.81891 -1.0147578e-08 -3.2219841e-08 6.2918648e-09 -4.5147584e-09 -384.81891 0 1480019 -384.81891 -384.81891 5.9319063e-09 5.030116e-09 8.3371749e-09 4.428428e-09 -384.81891 0 Loop time of 1.55414 on 1 procs for 1230 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 = -384.81714591 -384.818914744 -384.818914744 Force two-norm initial, final = 0.441034 1.90665e-11 Force max component initial, final = 0.408846 6.43492e-12 Final line search alpha, max atom move = 1 6.43492e-12 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3443 | 1.3443 | 1.3443 | 0.0 | 86.50 Neigh | 0.062608 | 0.062608 | 0.062608 | 0.0 | 4.03 Comm | 0.037868 | 0.037868 | 0.037868 | 0.0 | 2.44 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0012646 | 0.0012646 | 0.0012646 | 0.0 | 0.08 Other | | 0.1079 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4383 ave 4383 max 4383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 124 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480019 -384.8614 -384.8614 -144.83048 153.51627 -33.027996 -554.97973 -384.8614 0 1480100 -384.86329 -384.86329 51.773023 29.57162 40.769548 84.977902 -384.86329 0 1480200 -384.86332 -384.86332 18.026472 11.667339 12.27702 30.135058 -384.86332 0 1480300 -384.86333 -384.86333 4.2782188 2.5293072 2.6165265 7.6888226 -384.86333 0 1480400 -384.86334 -384.86334 -1.2342447 -2.4034935 -1.0936264 -0.20561435 -384.86334 0 1480500 -384.86334 -384.86334 -0.45012484 -0.52778823 -0.1233776 -0.69920868 -384.86334 0 1480600 -384.86334 -384.86334 -0.32414221 -0.15155867 -0.14482661 -0.67604136 -384.86334 0 1480700 -384.86334 -384.86334 -0.081029825 -0.048385516 -0.1657973 -0.028906665 -384.86334 0 1480800 -384.86334 -384.86334 -0.073691593 -0.073306799 -0.16202273 0.014254753 -384.86334 0 1480900 -384.86334 -384.86334 -0.024757086 -0.020790754 -0.0018132828 -0.051667222 -384.86334 0 1481000 -384.86334 -384.86334 -0.026082483 -0.04526658 -0.0086103972 -0.024370472 -384.86334 0 1481088 -384.86334 -384.86334 -0.045710225 -0.013399406 -0.035073193 -0.088658076 -384.86334 0 Loop time of 1.40003 on 1 procs for 1069 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.861399758 -384.863335275 -384.863335275 Force two-norm initial, final = 0.467834 7.48115e-05 Force max component initial, final = 0.42835 6.84427e-05 Final line search alpha, max atom move = 1 6.84427e-05 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0349 | 1.0349 | 1.0349 | 0.0 | 73.92 Neigh | 0.22784 | 0.22784 | 0.22784 | 0.0 | 16.27 Comm | 0.039501 | 0.039501 | 0.039501 | 0.0 | 2.82 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.08 Other | | 0.09653 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 269 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481088 -384.90571 -384.90571 -140.58491 169.57828 -32.989918 -558.3431 -384.90571 0 1481100 -384.90734 -384.90734 17.802802 62.636526 4.7480629 -13.976183 -384.90734 0 1481200 -384.90766 -384.90766 8.9531191 25.69688 -8.0424408 9.2049176 -384.90766 0 1481300 -384.90767 -384.90767 0.38994895 0.97469698 0.92035838 -0.72520851 -384.90767 0 1481400 -384.90767 -384.90767 -0.18537132 -0.22188333 -0.68732955 0.35309892 -384.90767 0 1481500 -384.90767 -384.90767 -0.33991517 -0.26801928 -0.49149189 -0.26023434 -384.90767 0 1481600 -384.90767 -384.90767 -0.25117565 -0.16157778 -0.2860453 -0.30590388 -384.90767 0 1481700 -384.90767 -384.90767 -0.065892482 -0.031110747 -0.079498027 -0.087068671 -384.90767 0 1481800 -384.90767 -384.90767 0.17158252 0.16849666 0.21393102 0.13231988 -384.90767 0 1481900 -384.90767 -384.90767 -0.0029857537 -0.014163527 -6.8379902e-05 0.005274646 -384.90767 0 1481944 -384.90767 -384.90767 -6.0509376e-05 -0.00019900651 -0.00018225584 0.00019973422 -384.90767 0 Loop time of 1.10329 on 1 procs for 856 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 = -384.905713061 -384.907672652 -384.907672652 Force two-norm initial, final = 0.473063 4.05244e-07 Force max component initial, final = 0.430871 1.54168e-07 Final line search alpha, max atom move = 1 1.54168e-07 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93112 | 0.93112 | 0.93112 | 0.0 | 84.40 Neigh | 0.052598 | 0.052598 | 0.052598 | 0.0 | 4.77 Comm | 0.026037 | 0.026037 | 0.026037 | 0.0 | 2.36 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.08 Other | | 0.09249 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 71 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 : 1481944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481944 -384.94648 -384.94648 -129.98796 162.60371 -33.891154 -518.67645 -384.94648 0 1482000 -384.94806 -384.94806 -27.836598 -19.836789 -39.96736 -23.705644 -384.94806 0 1482100 -384.94812 -384.94812 0.66143605 -2.0273498 2.8455237 1.1661342 -384.94812 0 1482200 -384.94812 -384.94812 -1.5932752 -0.65862523 -0.46819388 -3.6530066 -384.94812 0 1482300 -384.94812 -384.94812 0.017990133 0.15777043 -0.012578627 -0.091221407 -384.94812 0 1482400 -384.94812 -384.94812 0.0060034539 0.056198702 0.013303406 -0.051491746 -384.94812 0 1482500 -384.94812 -384.94812 0.0074000767 0.018374945 0.025464392 -0.021639107 -384.94812 0 1482600 -384.94812 -384.94812 0.02104379 0.016650041 0.03278055 0.013700779 -384.94812 0 1482700 -384.94812 -384.94812 -0.00010567693 -0.00023594698 -0.00010189952 2.0815716e-05 -384.94812 0 1482736 -384.94812 -384.94812 2.1151044e-05 -0.00013231442 8.2808164e-07 0.00019493947 -384.94812 0 Loop time of 0.889899 on 1 procs for 792 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 = -384.946480079 -384.94811744 -384.94811744 Force two-norm initial, final = 0.439752 8.47688e-07 Force max component initial, final = 0.40019 2.13303e-07 Final line search alpha, max atom move = 1 2.13303e-07 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76765 | 0.76765 | 0.76765 | 0.0 | 86.26 Neigh | 0.028791 | 0.028791 | 0.028791 | 0.0 | 3.24 Comm | 0.023404 | 0.023404 | 0.023404 | 0.0 | 2.63 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.09 Other | | 0.06911 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482736 -384.97943 -384.97943 -108.81147 132.99932 -34.096869 -425.33685 -384.97943 0 1482800 -384.98051 -384.98051 -3.3769466 -17.098972 -7.8543565 14.822489 -384.98051 0 1482900 -384.98054 -384.98054 -0.17726802 -0.90955082 -0.41059123 0.78833798 -384.98054 0 1483000 -384.98054 -384.98054 0.21305276 0.18265449 0.1303628 0.326141 -384.98054 0 1483100 -384.98054 -384.98054 -0.0072839757 -0.089684656 -0.030549253 0.098381982 -384.98054 0 1483200 -384.98054 -384.98054 -0.00068867478 0.00086455512 0.0009083689 -0.0038389484 -384.98054 0 1483300 -384.98054 -384.98054 6.1867724e-06 -0.0001429408 5.2963162e-05 0.00010853796 -384.98054 0 1483400 -384.98054 -384.98054 -4.8655345e-09 5.5325609e-06 -1.223247e-06 -4.3239104e-06 -384.98054 0 1483500 -384.98054 -384.98054 -3.0861552e-08 8.1226904e-09 5.2798218e-09 -1.0598717e-07 -384.98054 0 1483561 -384.98054 -384.98054 4.8053309e-09 4.4652484e-09 8.6799945e-09 1.2707497e-09 -384.98054 0 Loop time of 0.832245 on 1 procs for 825 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 = -384.97943371 -384.980536427 -384.980536427 Force two-norm initial, final = 0.360078 9.27363e-12 Force max component initial, final = 0.328122 6.69553e-12 Final line search alpha, max atom move = 1 6.69553e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71576 | 0.71576 | 0.71576 | 0.0 | 86.00 Neigh | 0.023001 | 0.023001 | 0.023001 | 0.0 | 2.76 Comm | 0.023235 | 0.023235 | 0.023235 | 0.0 | 2.79 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.10 Other | | 0.06927 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 1483561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483561 -385.00056 -385.00056 -75.566093 84.402629 -32.918319 -278.18259 -385.00056 0 1483600 -385.00097 -385.00097 25.095752 10.614141 54.847221 9.8258931 -385.00097 0 1483700 -385.00101 -385.00101 0.82031645 0.26910305 0.34562337 1.8462229 -385.00101 0 1483800 -385.00101 -385.00101 -0.09585625 2.0114734 -0.16286081 -2.1361814 -385.00101 0 1483900 -385.00101 -385.00101 0.28839788 0.055184752 0.34167068 0.46833822 -385.00101 0 1484000 -385.00101 -385.00101 0.00054555163 0.044659096 0.082051475 -0.12507392 -385.00101 0 1484100 -385.00101 -385.00101 -0.0032732296 -0.0018326365 -0.0015706032 -0.006416449 -385.00101 0 1484200 -385.00101 -385.00101 0.0011305287 0.0016507658 0.0026701265 -0.00092930605 -385.00101 0 1484300 -385.00101 -385.00101 -5.7552038e-06 -3.5299266e-05 -4.5740112e-05 6.3773767e-05 -385.00101 0 1484400 -385.00101 -385.00101 -2.9660524e-08 8.9366904e-09 -8.8958583e-08 -8.9596804e-09 -385.00101 0 1484458 -385.00101 -385.00101 -1.951555e-09 -1.3847982e-09 1.6417751e-09 -6.1116419e-09 -385.00101 0 Loop time of 1.39306 on 1 procs for 897 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 = -385.000560925 -385.001006726 -385.001006726 Force two-norm initial, final = 0.234955 5.59432e-12 Force max component initial, final = 0.214573 4.71476e-12 Final line search alpha, max atom move = 1 4.71476e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1794 | 1.1794 | 1.1794 | 0.0 | 84.66 Neigh | 0.023068 | 0.023068 | 0.023068 | 0.0 | 1.66 Comm | 0.028808 | 0.028808 | 0.028808 | 0.0 | 2.07 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.07 Other | | 0.1606 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 1484458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484458 -385.00672 -385.00672 -28.012415 26.871546 -25.612753 -85.296038 -385.00672 0 1484500 -385.00677 -385.00677 6.8711724 15.03106 0.3960739 5.1863832 -385.00677 0 1484600 -385.00677 -385.00677 0.43216487 0.030413698 0.72035265 0.54572826 -385.00677 0 1484700 -385.00677 -385.00677 -0.049186028 0.16781038 0.240155 -0.55552346 -385.00677 0 1484800 -385.00677 -385.00677 0.019812855 0.04689739 0.010509179 0.0020319969 -385.00677 0 1484900 -385.00677 -385.00677 -0.00076069827 -0.0066130522 0.00083024418 0.0035007132 -385.00677 0 1485000 -385.00677 -385.00677 -5.9571147e-05 -1.3309062e-05 -0.00011637072 -4.9033659e-05 -385.00677 0 1485100 -385.00677 -385.00677 -3.3687199e-05 -1.9002354e-05 -2.4839519e-05 -5.7219722e-05 -385.00677 0 1485200 -385.00677 -385.00677 3.2500733e-07 8.5217499e-08 6.0115784e-07 2.8864665e-07 -385.00677 0 1485300 -385.00677 -385.00677 2.9966711e-10 -9.5219601e-10 3.1773657e-09 -1.3261684e-09 -385.00677 0 1485312 -385.00677 -385.00677 -2.2739351e-09 -5.287617e-09 -3.1660927e-09 1.6319045e-09 -385.00677 0 Loop time of 1.14672 on 1 procs for 854 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 = -385.006715721 -385.0067684 -385.0067684 Force two-norm initial, final = 0.0748593 5.14932e-12 Force max component initial, final = 0.0657873 4.0779e-12 Final line search alpha, max atom move = 1 4.0779e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98911 | 0.98911 | 0.98911 | 0.0 | 86.26 Neigh | 0.0089846 | 0.0089846 | 0.0089846 | 0.0 | 0.78 Comm | 0.025788 | 0.025788 | 0.025788 | 0.0 | 2.25 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.08 Other | | 0.1217 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4383 ave 4383 max 4383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 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 : 1485312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485312 -384.99692 -384.99692 30.520112 -30.384761 -11.104882 133.04998 -384.99692 0 1485400 -384.99708 -384.99708 1.6323338 0.6741933 -4.1403145 8.3631227 -384.99708 0 1485500 -384.99708 -384.99708 0.33288483 0.54059764 0.15494895 0.3031079 -384.99708 0 1485600 -384.99708 -384.99708 -0.046916964 -0.10458618 -0.14928044 0.11311572 -384.99708 0 1485700 -384.99708 -384.99708 0.040663499 0.051107491 0.055202328 0.015680678 -384.99708 0 1485800 -384.99708 -384.99708 0.00032858794 -0.00022475307 0.00071943417 0.00049108273 -384.99708 0 1485859 -384.99708 -384.99708 -9.6204129e-06 1.7379335e-05 -4.7825104e-05 1.58453e-06 -384.99708 0 Loop time of 0.776363 on 1 procs for 547 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 = -384.996921749 -384.997080139 -384.997080139 Force two-norm initial, final = 0.114554 6.78211e-08 Force max component initial, final = 0.102616 3.68868e-08 Final line search alpha, max atom move = 1 3.68868e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66861 | 0.66861 | 0.66861 | 0.0 | 86.12 Neigh | 0.014057 | 0.014057 | 0.014057 | 0.0 | 1.81 Comm | 0.017909 | 0.017909 | 0.017909 | 0.0 | 2.31 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.08 Other | | 0.07504 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4383 ave 4383 max 4383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 1485859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485859 -384.97269 -384.97269 80.512256 -89.096506 2.0054973 328.62778 -384.97269 0 1485900 -384.97338 -384.97338 -19.447526 -53.279456 9.4265238 -14.489644 -384.97338 0 1486000 -384.97341 -384.97341 0.19968798 -0.41394341 -0.61697562 1.629983 -384.97341 0 1486100 -384.97341 -384.97341 -0.33882936 -0.87278351 0.15866999 -0.30237455 -384.97341 0 1486200 -384.97341 -384.97341 -0.077846507 -0.16485521 -0.04283287 -0.025851443 -384.97341 0 1486300 -384.97341 -384.97341 0.24443495 0.065011628 0.35421736 0.31407585 -384.97341 0 1486400 -384.97341 -384.97341 0.15263192 0.2464497 0.013963144 0.19748291 -384.97341 0 1486500 -384.97341 -384.97341 0.11092483 0.16720014 0.099037165 0.066537181 -384.97341 0 1486600 -384.97341 -384.97341 -0.0035162897 0.0055438542 -0.010950969 -0.0051417542 -384.97341 0 1486700 -384.97341 -384.97341 -0.00017878247 -0.00037765734 -0.00048253151 0.00032384144 -384.97341 0 1486800 -384.97341 -384.97341 5.1778495e-06 3.2355754e-05 -1.4558076e-06 -1.5366398e-05 -384.97341 0 1486900 -384.97341 -384.97341 -3.5949799e-08 3.9376604e-08 -7.9229258e-08 -6.7996743e-08 -384.97341 0 1487000 -384.97341 -384.97341 4.5394899e-09 -1.9332731e-08 -3.825665e-08 7.1207851e-08 -384.97341 0 1487002 -384.97341 -384.97341 -2.1916167e-09 4.6264091e-09 -2.0321445e-09 -9.1691148e-09 -384.97341 0 Loop time of 1.34367 on 1 procs for 1143 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.972692588 -384.973407029 -384.973407029 Force two-norm initial, final = 0.278367 1.08665e-11 Force max component initial, final = 0.253465 7.07091e-12 Final line search alpha, max atom move = 1 7.07091e-12 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.157 | 1.157 | 1.157 | 0.0 | 86.11 Neigh | 0.02055 | 0.02055 | 0.02055 | 0.0 | 1.53 Comm | 0.039501 | 0.039501 | 0.039501 | 0.0 | 2.94 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.02 Modify | 0.0012343 | 0.0012343 | 0.0012343 | 0.0 | 0.09 Other | | 0.1252 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4383 ave 4383 max 4383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 1487002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487002 -384.9374 -384.9374 114.34444 -143.5179 11.052528 475.49868 -384.9374 0 1487100 -384.93882 -384.93882 -7.2564867 -8.7070439 3.4598543 -16.52227 -384.93882 0 1487200 -384.93883 -384.93883 0.39854469 -1.0522585 0.3587824 1.8891102 -384.93883 0 1487300 -384.93883 -384.93883 0.21247991 0.22532283 0.19979147 0.21232543 -384.93883 0 1487400 -384.93883 -384.93883 -0.010710004 -0.012665662 -0.0003421132 -0.019122238 -384.93883 0 1487500 -384.93883 -384.93883 3.1528599e-06 -7.2458277e-05 8.2764496e-05 -8.4763892e-07 -384.93883 0 1487600 -384.93883 -384.93883 2.5320356e-07 -2.5172921e-06 4.9857771e-06 -1.7088744e-06 -384.93883 0 1487700 -384.93883 -384.93883 4.2008226e-09 -9.8547855e-09 1.8489368e-08 3.9678852e-09 -384.93883 0 1487768 -384.93883 -384.93883 -1.35788e-07 -6.2026965e-08 -3.0417198e-07 -4.1165041e-08 -384.93883 0 Loop time of 1.06433 on 1 procs for 766 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 = -384.937402928 -384.938833061 -384.938833061 Force two-norm initial, final = 0.404873 2.42514e-10 Force max component initial, final = 0.366771 2.34642e-10 Final line search alpha, max atom move = 1 2.34642e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89836 | 0.89836 | 0.89836 | 0.0 | 84.41 Neigh | 0.056043 | 0.056043 | 0.056043 | 0.0 | 5.27 Comm | 0.025171 | 0.025171 | 0.025171 | 0.0 | 2.36 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.08 Other | | 0.08378 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 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 : 1487768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487768 -384.89516 -384.89516 131.8677 -183.73546 20.420294 558.91828 -384.89516 0 1487800 -384.89696 -384.89696 -2.383385 16.128481 -7.3886806 -15.889956 -384.89696 0 1487900 -384.89705 -384.89705 0.0090909299 -1.4512423 0.42504207 1.053473 -384.89705 0 1488000 -384.89705 -384.89705 -0.66086251 -0.47507181 -1.1598706 -0.34764516 -384.89705 0 1488100 -384.89705 -384.89705 -1.2649076 -1.5786481 -1.4148515 -0.80122319 -384.89705 0 1488200 -384.89705 -384.89705 -0.49621853 -0.56227186 -0.21993591 -0.70644783 -384.89705 0 1488300 -384.89705 -384.89705 -0.012213551 -0.097156147 -0.051534223 0.11204972 -384.89705 0 1488400 -384.89705 -384.89705 -0.0048333642 0.0027929158 -0.0014688188 -0.01582419 -384.89705 0 1488500 -384.89705 -384.89705 1.3128296e-06 1.6787924e-06 -9.3291511e-06 1.1588848e-05 -384.89705 0 1488600 -384.89705 -384.89705 1.4112479e-08 2.0635861e-08 6.7840036e-09 1.4917573e-08 -384.89705 0 1488616 -384.89705 -384.89705 -1.0610142e-08 8.9743179e-09 -5.632329e-08 1.5518547e-08 -384.89705 0 Loop time of 1.06469 on 1 procs for 848 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.895161717 -384.897049165 -384.897049165 Force two-norm initial, final = 0.479698 4.5854e-11 Force max component initial, final = 0.431171 4.34539e-11 Final line search alpha, max atom move = 1 4.34539e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90346 | 0.90346 | 0.90346 | 0.0 | 84.86 Neigh | 0.046992 | 0.046992 | 0.046992 | 0.0 | 4.41 Comm | 0.027977 | 0.027977 | 0.027977 | 0.0 | 2.63 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.09 Other | | 0.08515 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488616 -384.84962 -384.84962 140.564 -198.50133 29.989177 590.20414 -384.84962 0 1488700 -384.85171 -384.85171 -0.062189574 -16.28053 7.2157276 8.8782335 -384.85171 0 1488800 -384.85173 -384.85173 -3.5289198 -5.8411671 -1.1255834 -3.620009 -384.85173 0 1488900 -384.85173 -384.85173 0.18968795 0.62813347 -1.1225121 1.0634425 -384.85173 0 1489000 -384.85173 -384.85173 0.59967142 1.0099499 0.10232691 0.68673747 -384.85173 0 1489100 -384.85173 -384.85173 0.10145746 -0.0092269901 0.095373023 0.21822634 -384.85173 0 1489200 -384.85173 -384.85173 0.045688991 0.10035998 0.029379393 0.0073276055 -384.85173 0 1489300 -384.85173 -384.85173 0.02691079 0.070933323 -0.0015915617 0.011390609 -384.85173 0 1489400 -384.85173 -384.85173 -0.013286408 -0.010169815 -0.025595839 -0.0040935695 -384.85173 0 1489500 -384.85173 -384.85173 -0.0040413383 -0.0013456798 -0.0045144549 -0.0062638803 -384.85173 0 1489600 -384.85173 -384.85173 -2.4111877e-05 -9.2723827e-05 2.1419187e-05 -1.0309913e-06 -384.85173 0 1489700 -384.85173 -384.85173 8.6457551e-08 -1.9648976e-06 4.5985245e-06 -2.3742543e-06 -384.85173 0 1489800 -384.85173 -384.85173 3.2807403e-09 -1.3021659e-08 5.3641918e-08 -3.0778039e-08 -384.85173 0 1489815 -384.85173 -384.85173 6.7009483e-09 8.2517867e-09 4.8009838e-09 7.0500744e-09 -384.85173 0 Loop time of 2.08771 on 1 procs for 1199 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 = -384.849623863 -384.851732011 -384.851732011 Force two-norm initial, final = 0.508282 1.19103e-11 Force max component initial, final = 0.455366 6.3692e-12 Final line search alpha, max atom move = 1 6.3692e-12 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7613 | 1.7613 | 1.7613 | 0.0 | 84.37 Neigh | 0.073551 | 0.073551 | 0.073551 | 0.0 | 3.52 Comm | 0.068974 | 0.068974 | 0.068974 | 0.0 | 3.30 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0012691 | 0.0012691 | 0.0012691 | 0.0 | 0.06 Other | | 0.1824 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489815 -384.80431 -384.80431 150.44829 -180.38262 37.023483 594.70401 -384.80431 0 1489900 -384.80635 -384.80635 18.634089 14.714635 21.041854 20.145777 -384.80635 0 1490000 -384.80636 -384.80636 0.44488752 1.759431 1.0435192 -1.4682876 -384.80636 0 1490100 -384.80636 -384.80636 -0.22364339 -0.13036367 0.059367961 -0.59993445 -384.80636 0 1490200 -384.80636 -384.80636 -0.05864656 -0.15547553 -0.070007756 0.049543601 -384.80636 0 1490300 -384.80636 -384.80636 -0.0028505436 0.010232623 -0.0044278151 -0.014356439 -384.80636 0 1490318 -384.80636 -384.80636 -0.00085697389 -0.0017653122 -0.000331556 -0.00047405343 -384.80636 0 Loop time of 0.758461 on 1 procs for 503 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 = -384.804310507 -384.80635982 -384.80635982 Force two-norm initial, final = 0.507614 4.55493e-06 Force max component initial, final = 0.458909 1.36275e-06 Final line search alpha, max atom move = 1 1.36275e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57658 | 0.57658 | 0.57658 | 0.0 | 76.02 Neigh | 0.060784 | 0.060784 | 0.060784 | 0.0 | 8.01 Comm | 0.017343 | 0.017343 | 0.017343 | 0.0 | 2.29 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.07 Other | | 0.1031 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 52 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 : 1490318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490318 -384.7621 -384.7621 165.04832 -125.47273 41.574803 579.04287 -384.7621 0 1490400 -384.76394 -384.76394 2.6254931 0.091248872 0.63626495 7.1489655 -384.76394 0 1490500 -384.76395 -384.76395 -2.0818212 -5.075195 -1.213899 0.0436304 -384.76395 0 1490600 -384.76395 -384.76395 -0.37425076 -0.16170292 -0.70865637 -0.252393 -384.76395 0 1490700 -384.76395 -384.76395 0.021443364 -0.034575334 0.059121319 0.039784107 -384.76395 0 1490800 -384.76395 -384.76395 -0.0018156966 -0.00017197937 0.0024485732 -0.0077236835 -384.76395 0 1490900 -384.76395 -384.76395 0.0095951568 0.011985481 0.0022683713 0.014531619 -384.76395 0 1491000 -384.76395 -384.76395 -0.004363573 -0.007737736 -0.0036420771 -0.001710906 -384.76395 0 1491100 -384.76395 -384.76395 -1.7401585e-05 -6.9244005e-05 -6.8018479e-05 8.5057727e-05 -384.76395 0 1491102 -384.76395 -384.76395 -2.6189952e-06 -9.2675503e-05 8.817154e-05 -3.3530225e-06 -384.76395 0 Loop time of 1.2616 on 1 procs for 784 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 = -384.76209651 -384.76394834 -384.76394834 Force two-norm initial, final = 0.483656 1.2842e-07 Force max component initial, final = 0.446894 7.15501e-08 Final line search alpha, max atom move = 1 7.15501e-08 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0641 | 1.0641 | 1.0641 | 0.0 | 84.35 Neigh | 0.028389 | 0.028389 | 0.028389 | 0.0 | 2.25 Comm | 0.025424 | 0.025424 | 0.025424 | 0.0 | 2.02 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.07 Other | | 0.1426 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 1491102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491102 -384.72532 -384.72532 173.95184 -59.761732 38.988205 542.62904 -384.72532 0 1491200 -384.72685 -384.72685 -10.007684 -14.348199 -9.2985058 -6.3763474 -384.72685 0 1491300 -384.72685 -384.72685 -3.4872118 -5.5000646 -5.4215009 0.45993005 -384.72685 0 1491400 -384.72685 -384.72685 -2.4104352 -3.1222295 -3.1428327 -0.9662436 -384.72685 0 1491500 -384.72685 -384.72685 -0.5206088 0.59242886 -0.6947923 -1.459463 -384.72685 0 1491600 -384.72685 -384.72685 -0.04407057 -0.044636081 -0.006017937 -0.081557691 -384.72685 0 1491700 -384.72685 -384.72685 -0.0039771045 -0.015948682 -0.024296711 0.028314079 -384.72685 0 1491800 -384.72685 -384.72685 -0.013356884 -0.0010371841 -0.010451574 -0.028581895 -384.72685 0 1491900 -384.72685 -384.72685 0.00056911875 -0.0071590771 0.0039994823 0.004866951 -384.72685 0 1492000 -384.72685 -384.72685 1.6154719e-05 0.00011026152 -0.00027417295 0.00021237559 -384.72685 0 1492100 -384.72685 -384.72685 1.9941921e-07 -9.6509976e-06 2.3260031e-06 7.9232521e-06 -384.72685 0 1492200 -384.72685 -384.72685 1.089048e-07 -2.0780517e-07 3.8456412e-07 1.4995547e-07 -384.72685 0 1492282 -384.72685 -384.72685 1.1878447e-08 1.5043979e-08 6.3738489e-09 1.4217514e-08 -384.72685 0 Loop time of 1.41627 on 1 procs for 1180 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 = -384.725321739 -384.726854155 -384.726854155 Force two-norm initial, final = 0.444538 1.73484e-11 Force max component initial, final = 0.418869 1.16161e-11 Final line search alpha, max atom move = 1 1.16161e-11 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2288 | 1.2288 | 1.2288 | 0.0 | 86.76 Neigh | 0.042464 | 0.042464 | 0.042464 | 0.0 | 3.00 Comm | 0.035859 | 0.035859 | 0.035859 | 0.0 | 2.53 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.02 Modify | 0.0012197 | 0.0012197 | 0.0012197 | 0.0 | 0.09 Other | | 0.1077 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 86 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492282 -384.69548 -384.69548 165.66898 -10.496477 34.556466 472.94694 -384.69548 0 1492300 -384.69645 -384.69645 20.939206 -47.797441 100.71719 9.8978636 -384.69645 0 1492400 -384.69657 -384.69657 3.2545751 5.8077053 4.7164014 -0.76038155 -384.69657 0 1492500 -384.69657 -384.69657 3.2308413 5.2586709 5.6531402 -1.2192872 -384.69657 0 1492600 -384.69657 -384.69657 0.8339632 1.1896272 1.2547446 0.057517784 -384.69657 0 1492700 -384.69657 -384.69657 0.58753077 -1.035975 1.1885434 1.6100239 -384.69657 0 1492800 -384.69657 -384.69657 -0.022887651 -0.036255476 -0.039491125 0.0070836463 -384.69657 0 1492900 -384.69657 -384.69657 -0.0091265988 -0.01527739 -0.006411895 -0.0056905117 -384.69657 0 1492979 -384.69657 -384.69657 0.018289625 0.010503055 0.019371712 0.024994109 -384.69657 0 Loop time of 0.804543 on 1 procs for 697 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 = -384.695478692 -384.696574393 -384.696574393 Force two-norm initial, final = 0.383622 2.68875e-05 Force max component initial, final = 0.36515 1.9296e-05 Final line search alpha, max atom move = 1 1.9296e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68825 | 0.68825 | 0.68825 | 0.0 | 85.55 Neigh | 0.030448 | 0.030448 | 0.030448 | 0.0 | 3.78 Comm | 0.028422 | 0.028422 | 0.028422 | 0.0 | 3.53 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.08 Other | | 0.05664 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 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 : 1492979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492979 -384.67333 -384.67333 130.46269 -7.0496643 23.311587 375.12615 -384.67333 0 1493000 -384.67393 -384.67393 -3.5833287 0.69004003 -2.5514887 -8.8885376 -384.67393 0 1493100 -384.67398 -384.67398 3.2833083 1.5502877 -2.5607677 10.860405 -384.67398 0 1493200 -384.67398 -384.67398 1.6868797 0.24109755 1.4807021 3.3388394 -384.67398 0 1493300 -384.67399 -384.67399 0.43752669 0.0067298416 0.65443566 0.65141456 -384.67399 0 1493400 -384.67399 -384.67399 0.0015790037 0.019215975 -0.040043886 0.025564922 -384.67399 0 1493500 -384.67399 -384.67399 0.0065786848 0.0076723493 0.0032885616 0.0087751434 -384.67399 0 1493600 -384.67399 -384.67399 0.00054681512 0.00023325962 0.00072451085 0.0006826749 -384.67399 0 1493700 -384.67399 -384.67399 2.2480295e-07 1.3145683e-06 -6.5561504e-07 1.5455572e-08 -384.67399 0 1493800 -384.67399 -384.67399 -1.8313891e-08 -9.5403073e-09 -2.902667e-08 -1.6374694e-08 -384.67399 0 1493819 -384.67399 -384.67399 -8.3270425e-08 -1.6299489e-07 -1.2773987e-08 -7.4042403e-08 -384.67399 0 Loop time of 0.953204 on 1 procs for 840 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.673329429 -384.673985095 -384.673985095 Force two-norm initial, final = 0.302535 1.39104e-10 Force max component initial, final = 0.289678 1.2589e-10 Final line search alpha, max atom move = 1 1.2589e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82005 | 0.82005 | 0.82005 | 0.0 | 86.03 Neigh | 0.026516 | 0.026516 | 0.026516 | 0.0 | 2.78 Comm | 0.024626 | 0.024626 | 0.024626 | 0.0 | 2.58 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.08 Other | | 0.08105 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4383 ave 4383 max 4383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 57 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 : 1493819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493819 -384.6592 -384.6592 85.598018 -17.722173 13.49472 261.02151 -384.6592 0 1493900 -384.65948 -384.65948 3.5728234 -0.10690806 5.5098167 5.3155615 -384.65948 0 1494000 -384.65949 -384.65949 2.9679419 4.7690948 4.082361 0.052369712 -384.65949 0 1494100 -384.65949 -384.65949 1.0871897 1.6494646 1.577517 0.034587594 -384.65949 0 1494200 -384.65949 -384.65949 0.095922172 -0.25686523 0.36417004 0.18046171 -384.65949 0 1494300 -384.65949 -384.65949 -0.22262698 0.038787297 -0.45266698 -0.25400126 -384.65949 0 1494400 -384.65949 -384.65949 -0.094326008 -0.054711324 -0.21813978 -0.010126919 -384.65949 0 1494500 -384.65949 -384.65949 -0.078057143 -0.18215465 -0.10080588 0.048789099 -384.65949 0 1494600 -384.65949 -384.65949 -7.8746141e-05 0.0025242929 0.00066565013 -0.0034261815 -384.65949 0 1494700 -384.65949 -384.65949 -7.1051264e-05 -0.00044183031 -0.00052365857 0.00075233509 -384.65949 0 1494800 -384.65949 -384.65949 -0.00076110693 -0.001073001 -0.00058455274 -0.00062576705 -384.65949 0 1494900 -384.65949 -384.65949 0.00020991793 0.00018083894 0.00017562927 0.00027328559 -384.65949 0 1494999 -384.65949 -384.65949 -4.338474e-08 -4.9561721e-08 -4.5476585e-08 -3.5115913e-08 -384.65949 0 Loop time of 1.20109 on 1 procs for 1180 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 = -384.659203744 -384.659487563 -384.659487563 Force two-norm initial, final = 0.20928 6.73896e-11 Force max component initial, final = 0.201597 3.82835e-11 Final line search alpha, max atom move = 1 3.82835e-11 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0353 | 1.0353 | 1.0353 | 0.0 | 86.20 Neigh | 0.026574 | 0.026574 | 0.026574 | 0.0 | 2.21 Comm | 0.033302 | 0.033302 | 0.033302 | 0.0 | 2.77 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.09 Other | | 0.1046 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 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 : 1494999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494999 -384.65318 -384.65318 52.938387 -0.035284876 8.676632 150.17382 -384.65318 0 1495000 -384.65318 -384.65318 -46.596541 -66.929338 -62.657916 -10.202367 -384.65318 0 1495100 -384.65325 -384.65325 0.29980252 0.83712047 0.47234728 -0.4100602 -384.65325 0 1495200 -384.65325 -384.65325 0.17755851 0.16831674 0.15127398 0.2130848 -384.65325 0 1495300 -384.65325 -384.65325 0.20471227 0.32509694 0.33175141 -0.042711543 -384.65325 0 1495400 -384.65325 -384.65325 -0.030200774 -0.036036441 0.014884047 -0.069449929 -384.65325 0 1495435 -384.65325 -384.65325 -0.0025636582 -0.018305864 0.021896291 -0.011281402 -384.65325 0 Loop time of 0.666294 on 1 procs for 436 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.65317614 -384.653251233 -384.653251233 Force two-norm initial, final = 0.118633 2.62826e-05 Force max component initial, final = 0.115997 1.69144e-05 Final line search alpha, max atom move = 1 1.69144e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58203 | 0.58203 | 0.58203 | 0.0 | 87.35 Neigh | 0.012243 | 0.012243 | 0.012243 | 0.0 | 1.84 Comm | 0.012814 | 0.012814 | 0.012814 | 0.0 | 1.92 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.07 Other | | 0.05867 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 1495435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495435 -384.65529 -384.65529 27.578872 39.744092 6.8139878 36.178536 -384.65529 0 1495500 -384.6553 -384.6553 -0.09800224 0.21450999 0.32563299 -0.8341497 -384.6553 0 1495600 -384.6553 -384.6553 1.9285841 2.5112316 1.9384166 1.336104 -384.6553 0 1495700 -384.6553 -384.6553 -0.066367722 -0.09257887 -0.098274623 -0.0082496721 -384.6553 0 1495800 -384.6553 -384.6553 0.085027031 -0.21898937 0.25670058 0.21736988 -384.6553 0 1495900 -384.6553 -384.6553 0.10756093 0.18535501 0.11347431 0.023853466 -384.6553 0 1496000 -384.6553 -384.6553 0.0020086815 -0.032930824 0.046388056 -0.0074311873 -384.6553 0 1496073 -384.6553 -384.6553 -0.094991357 -0.045506245 -0.045764277 -0.19370355 -384.6553 0 Loop time of 1.0259 on 1 procs for 638 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 = -384.655285256 -384.655298092 -384.655298092 Force two-norm initial, final = 0.0437476 0.000166443 Force max component initial, final = 0.0307009 0.00014963 Final line search alpha, max atom move = 1 0.00014963 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93636 | 0.93636 | 0.93636 | 0.0 | 91.27 Neigh | 0.0045888 | 0.0045888 | 0.0045888 | 0.0 | 0.45 Comm | 0.019732 | 0.019732 | 0.019732 | 0.0 | 1.92 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.07 Other | | 0.06437 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496073 -384.66541 -384.66541 -12.030776 52.690898 1.871068 -90.654295 -384.66541 0 1496100 -384.66551 -384.66551 4.9421997 9.1700264 13.005604 -7.3490309 -384.66551 0 1496200 -384.66551 -384.66551 3.1158787 4.5431729 4.7973407 0.007122568 -384.66551 0 1496300 -384.66551 -384.66551 1.3550036 1.874251 1.9967838 0.193976 -384.66551 0 1496400 -384.66551 -384.66551 -0.73899006 -0.55180525 -2.2502907 0.58512578 -384.66551 0 1496500 -384.66551 -384.66551 0.38650077 0.33478421 0.49701416 0.32770394 -384.66551 0 1496600 -384.66551 -384.66551 0.031018286 0.046201245 0.019647609 0.027206005 -384.66551 0 1496700 -384.66551 -384.66551 0.0050779123 -0.0077544802 0.039168251 -0.016180033 -384.66551 0 1496800 -384.66551 -384.66551 0.0048382407 0.0017820881 0.0065879855 0.0061446484 -384.66551 0 1496900 -384.66551 -384.66551 9.3725006e-07 9.2051766e-07 0.00012624257 -0.00012435134 -384.66551 0 1497000 -384.66551 -384.66551 -4.1350935e-07 2.927563e-06 -1.8144929e-06 -2.3535981e-06 -384.66551 0 1497005 -384.66551 -384.66551 -6.631477e-09 -9.1469193e-08 5.3628366e-08 1.7946396e-08 -384.66551 0 Loop time of 1.20203 on 1 procs for 932 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 = -384.665407945 -384.665510969 -384.665510969 Force two-norm initial, final = 0.0893255 3.14206e-10 Force max component initial, final = 0.0700289 8.36695e-11 Final line search alpha, max atom move = 1 8.36695e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0622 | 1.0622 | 1.0622 | 0.0 | 88.37 Neigh | 0.015179 | 0.015179 | 0.015179 | 0.0 | 1.26 Comm | 0.029224 | 0.029224 | 0.029224 | 0.0 | 2.43 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.09 Other | | 0.0942 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 1497005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497005 -384.68334 -384.68334 -68.611755 26.277876 -6.7703635 -225.34278 -384.68334 0 1497100 -384.68372 -384.68372 0.47607361 1.3260934 1.1031473 -1.0010199 -384.68372 0 1497200 -384.68372 -384.68372 2.2996622 2.9493609 2.7519768 1.197649 -384.68372 0 1497300 -384.68372 -384.68372 0.37229481 0.17899521 0.31080827 0.62708095 -384.68372 0 1497400 -384.68372 -384.68372 0.0022366483 0.0018690126 0.0023246951 0.0025162373 -384.68372 0 1497500 -384.68372 -384.68372 0.00015466546 9.8403809e-05 -8.6954679e-05 0.00045254725 -384.68372 0 1497600 -384.68372 -384.68372 2.4062385e-06 1.2823938e-05 -1.0723988e-05 5.1187653e-06 -384.68372 0 1497700 -384.68372 -384.68372 -3.710405e-08 1.6185017e-08 9.4927059e-09 -1.3698987e-07 -384.68372 0 1497800 -384.68372 -384.68372 5.1110638e-09 -6.6443942e-10 3.2718562e-09 1.2725775e-08 -384.68372 0 1497805 -384.68372 -384.68372 -2.8883022e-08 -3.864559e-08 -4.1526006e-08 -6.4774699e-09 -384.68372 0 Loop time of 0.954969 on 1 procs for 800 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.68333829 -384.683717383 -384.683717383 Force two-norm initial, final = 0.187569 4.43256e-11 Force max component initial, final = 0.17407 3.2074e-11 Final line search alpha, max atom move = 1 3.2074e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81422 | 0.81422 | 0.81422 | 0.0 | 85.26 Neigh | 0.033407 | 0.033407 | 0.033407 | 0.0 | 3.50 Comm | 0.026314 | 0.026314 | 0.026314 | 0.0 | 2.76 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.09 Other | | 0.08002 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497805 -384.70891 -384.70891 -123.38401 6.8225342 -15.840554 -361.13401 -384.70891 0 1497900 -384.70972 -384.70972 -10.008172 -18.193019 -19.353642 7.5221436 -384.70972 0 1498000 -384.70973 -384.70973 -5.2462453 -9.4106941 -9.9405072 3.6124654 -384.70973 0 1498100 -384.70974 -384.70974 -2.7120339 -4.3261078 -4.4638038 0.65380971 -384.70974 0 1498200 -384.70974 -384.70974 -0.52224297 -0.75835237 -1.0371381 0.22876159 -384.70974 0 1498300 -384.70974 -384.70974 -0.26996397 -1.9117697 0.097318155 1.0045596 -384.70974 0 1498400 -384.70974 -384.70974 0.016555782 0.037080812 0.079360342 -0.066773809 -384.70974 0 1498500 -384.70974 -384.70974 -0.015826203 -0.011479843 -0.024227509 -0.011771259 -384.70974 0 1498580 -384.70974 -384.70974 -0.0008252296 -0.00084846872 -0.0012415086 -0.00038571144 -384.70974 0 Loop time of 1.26324 on 1 procs for 775 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 = -384.708911551 -384.709738324 -384.709738324 Force two-norm initial, final = 0.295383 1.20096e-06 Force max component initial, final = 0.278937 9.58751e-07 Final line search alpha, max atom move = 1 9.58751e-07 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96945 | 0.96945 | 0.96945 | 0.0 | 76.74 Neigh | 0.15218 | 0.15218 | 0.15218 | 0.0 | 12.05 Comm | 0.047759 | 0.047759 | 0.047759 | 0.0 | 3.78 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.07 Other | | 0.09284 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4383 ave 4383 max 4383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 202 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498580 -384.74184 -384.74184 -152.37741 29.748215 -22.388833 -464.4916 -384.74184 0 1498600 -384.74302 -384.74302 -82.511656 -88.941618 -38.447085 -120.14626 -384.74302 0 1498700 -384.74316 -384.74316 9.0956504 10.917452 8.7311915 7.6383076 -384.74316 0 1498800 -384.74316 -384.74316 0.20371638 0.089770649 0.63736267 -0.11598417 -384.74316 0 1498900 -384.74316 -384.74316 -0.010742331 0.046880839 -0.17515634 0.09604851 -384.74316 0 1499000 -384.74316 -384.74316 -0.058994082 -0.061850341 -0.08591798 -0.029213926 -384.74316 0 1499100 -384.74316 -384.74316 -0.0042783398 -0.00298879 -0.018547108 0.0087008785 -384.74316 0 1499200 -384.74316 -384.74316 -0.0016876064 -0.002665845 -0.0010600773 -0.0013368969 -384.74316 0 1499235 -384.74316 -384.74316 0.0053621735 0.019546718 -0.013103101 0.009642904 -384.74316 0 Loop time of 0.990275 on 1 procs for 655 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 = -384.741843706 -384.74316127 -384.74316127 Force two-norm initial, final = 0.379187 2.01736e-05 Force max component initial, final = 0.358711 1.50915e-05 Final line search alpha, max atom move = 1 1.50915e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80914 | 0.80914 | 0.80914 | 0.0 | 81.71 Neigh | 0.058091 | 0.058091 | 0.058091 | 0.0 | 5.87 Comm | 0.023368 | 0.023368 | 0.023368 | 0.0 | 2.36 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.07 Other | | 0.0988 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4383 ave 4383 max 4383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 81 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499235 -384.78126 -384.78126 -158.70415 80.778389 -26.871875 -530.01897 -384.78126 0 1499300 -384.78294 -384.78294 -10.878464 29.405035 -57.33008 -4.7103461 -384.78294 0 1499400 -384.78297 -384.78297 -0.16498492 -0.10822325 -0.24285517 -0.14387632 -384.78297 0 1499500 -384.78297 -384.78297 0.24478178 0.12686945 0.56291102 0.044564873 -384.78297 0 1499600 -384.78297 -384.78297 0.010132867 0.043210679 0.077069777 -0.089881854 -384.78297 0 1499700 -384.78297 -384.78297 0.06170918 0.0056389935 0.097835856 0.081652692 -384.78297 0 1499800 -384.78297 -384.78297 0.11540384 0.22863642 0.037782504 0.079792591 -384.78297 0 1499900 -384.78297 -384.78297 0.010257673 0.015091913 0.00092748726 0.014753619 -384.78297 0 1500000 -384.78297 -384.78297 0.0028603526 0.0030234667 0.0031445868 0.0024130042 -384.78297 0 1500100 -384.78297 -384.78297 -0.00055109871 -0.00058057242 -0.00081548956 -0.00025723416 -384.78297 0 1500200 -384.78297 -384.78297 1.6208381e-06 -5.6057438e-07 2.2997962e-06 3.1232926e-06 -384.78297 0 1500300 -384.78297 -384.78297 2.0792109e-07 6.7768026e-07 6.2591896e-08 -1.1650889e-07 -384.78297 0 1500355 -384.78297 -384.78297 3.457309e-08 1.2548413e-08 7.436448e-08 1.6806377e-08 -384.78297 0 Loop time of 1.56394 on 1 procs for 1120 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 = -384.781260738 -384.782972 -384.782972 Force two-norm initial, final = 0.436063 6.0251e-11 Force max component initial, final = 0.409238 5.74062e-11 Final line search alpha, max atom move = 1 5.74062e-11 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2769 | 1.2769 | 1.2769 | 0.0 | 81.65 Neigh | 0.053753 | 0.053753 | 0.053753 | 0.0 | 3.44 Comm | 0.046064 | 0.046064 | 0.046064 | 0.0 | 2.95 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.02 Modify | 0.010879 | 0.010879 | 0.010879 | 0.0 | 0.70 Other | | 0.1761 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4383 ave 4383 max 4383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 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 : 1500355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500355 -384.82542 -384.82542 -153.81949 132.73713 -26.357278 -567.83831 -384.82542 0 1500400 -384.82728 -384.82728 33.337091 45.383219 27.03654 27.591515 -384.82728 0 1500500 -384.8274 -384.8274 3.7630757 4.9868074 9.221898 -2.9194783 -384.8274 0 1500600 -384.82741 -384.82741 -0.30635666 -0.036459677 -0.43115695 -0.45145336 -384.82741 0 1500700 -384.82741 -384.82741 -0.26797004 -0.55392517 -0.28263654 0.03265161 -384.82741 0 1500774 -384.82741 -384.82741 0.014272815 0.019111443 0.022776389 0.00093061392 -384.82741 0 Loop time of 0.602734 on 1 procs for 419 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 = -384.825416261 -384.82740566 -384.82740566 Force two-norm initial, final = 0.473718 6.39343e-05 Force max component initial, final = 0.438352 1.75794e-05 Final line search alpha, max atom move = 1 1.75794e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47219 | 0.47219 | 0.47219 | 0.0 | 78.34 Neigh | 0.065479 | 0.065479 | 0.065479 | 0.0 | 10.86 Comm | 0.018344 | 0.018344 | 0.018344 | 0.0 | 3.04 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.08 Other | | 0.04613 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 118 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500774 -384.87167 -384.87167 -150.93606 160.48134 -27.117929 -586.17158 -384.87167 0 1500800 -384.87365 -384.87365 -14.662763 5.5920299 -20.366078 -29.214241 -384.87365 0 1500900 -384.87378 -384.87378 1.5824562 0.75245522 2.5323276 1.4625858 -384.87378 0 1501000 -384.87378 -384.87378 -0.74190621 -0.60257642 -0.75480673 -0.86833549 -384.87378 0 1501100 -384.87378 -384.87378 -0.17532413 -0.33576669 -0.17332015 -0.016885555 -384.87378 0 1501200 -384.87378 -384.87378 0.11004996 0.025225746 0.059042729 0.24588141 -384.87378 0 1501300 -384.87378 -384.87378 0.0029459492 0.0044733538 0.0048270775 -0.00046258362 -384.87378 0 1501400 -384.87378 -384.87378 0.00075484343 0.00052725865 6.9265542e-05 0.0016680061 -384.87378 0 1501500 -384.87378 -384.87378 1.277764e-06 -1.0612279e-06 -1.2165499e-06 6.1110698e-06 -384.87378 0 1501559 -384.87378 -384.87378 -3.4789482e-08 -3.183412e-08 -5.7392798e-08 -1.5141528e-08 -384.87378 0 Loop time of 1.12532 on 1 procs for 785 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 = -384.871670434 -384.873783304 -384.873783304 Force two-norm initial, final = 0.492896 1.04878e-10 Force max component initial, final = 0.452416 4.42896e-11 Final line search alpha, max atom move = 1 4.42896e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94582 | 0.94582 | 0.94582 | 0.0 | 84.05 Neigh | 0.025054 | 0.025054 | 0.025054 | 0.0 | 2.23 Comm | 0.057382 | 0.057382 | 0.057382 | 0.0 | 5.10 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.08 Other | | 0.09606 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 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 : 1501559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501559 -384.91671 -384.91671 -145.3373 164.50917 -26.63733 -573.88375 -384.91671 0 1501600 -384.91865 -384.91865 -18.842349 -38.462557 -4.5677752 -13.496716 -384.91865 0 1501700 -384.91874 -384.91874 -1.2037374 3.4958938 -5.7557364 -1.3513697 -384.91874 0 1501800 -384.91874 -384.91874 -0.28367657 -0.82289185 0.57033849 -0.59847635 -384.91874 0 1501900 -384.91874 -384.91874 0.11024735 0.14697965 -0.033039364 0.21680175 -384.91874 0 1502000 -384.91874 -384.91874 0.07395768 0.11428511 0.23500673 -0.1274188 -384.91874 0 1502100 -384.91874 -384.91874 -0.00042396159 -0.00079112789 0.0083865635 -0.0088673203 -384.91874 0 1502200 -384.91874 -384.91874 9.833091e-05 -0.00024044577 0.00022870885 0.00030672965 -384.91874 0 1502300 -384.91874 -384.91874 -2.9063789e-06 -2.9674376e-06 -2.9226e-06 -2.8290991e-06 -384.91874 0 1502400 -384.91874 -384.91874 6.2361322e-09 6.1100614e-09 9.3303457e-09 3.2679896e-09 -384.91874 0 1502401 -384.91874 -384.91874 -6.0977252e-09 -1.664372e-08 1.1267203e-08 -1.2916659e-08 -384.91874 0 Loop time of 1.07965 on 1 procs for 842 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 = -384.916710208 -384.918740431 -384.918740431 Force two-norm initial, final = 0.483356 1.88982e-11 Force max component initial, final = 0.442852 1.2838e-11 Final line search alpha, max atom move = 1 1.2838e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91513 | 0.91513 | 0.91513 | 0.0 | 84.76 Neigh | 0.038958 | 0.038958 | 0.038958 | 0.0 | 3.61 Comm | 0.028425 | 0.028425 | 0.028425 | 0.0 | 2.63 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.09 Other | | 0.09602 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 73 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502401 -384.95676 -384.95676 -134.77705 142.1751 -30.370563 -516.13569 -384.95676 0 1502500 -384.95836 -384.95836 -10.38538 0.92138157 -9.6968254 -22.380696 -384.95836 0 1502600 -384.95837 -384.95837 3.0097641 4.2475524 1.4672353 3.3145047 -384.95837 0 1502700 -384.95837 -384.95837 0.012877826 0.26474479 -0.44051669 0.21440537 -384.95837 0 1502800 -384.95837 -384.95837 0.015757068 0.064060035 -0.021924531 0.0051356994 -384.95837 0 1502900 -384.95837 -384.95837 0.00063249138 0.00051095996 0.0015432708 -0.0001567566 -384.95837 0 1503000 -384.95837 -384.95837 1.5838551e-05 5.9372554e-05 1.2914774e-05 -2.4771676e-05 -384.95837 0 1503019 -384.95837 -384.95837 -4.4091655e-06 -1.2770511e-05 -9.46933e-07 4.8994745e-07 -384.95837 0 Loop time of 1.00565 on 1 procs for 618 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 = -384.956756727 -384.958366477 -384.958366477 Force two-norm initial, final = 0.432824 9.94624e-09 Force max component initial, final = 0.398219 9.84888e-09 Final line search alpha, max atom move = 1 9.84888e-09 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84322 | 0.84322 | 0.84322 | 0.0 | 83.85 Neigh | 0.040499 | 0.040499 | 0.040499 | 0.0 | 4.03 Comm | 0.041636 | 0.041636 | 0.041636 | 0.0 | 4.14 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.07 Other | | 0.07948 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 Neighbor list builds = 72 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 : 1503019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503019 -384.98766 -384.98766 -110.92787 100.85119 -30.577288 -403.05752 -384.98766 0 1503100 -384.98861 -384.98861 -2.917277 -3.6294643 1.0846565 -6.2070231 -384.98861 0 1503200 -384.98861 -384.98861 -0.19864342 -0.65535326 -0.26164875 0.32107175 -384.98861 0 1503300 -384.98861 -384.98861 0.035611351 -0.48685075 0.32368961 0.2699952 -384.98861 0 1503400 -384.98861 -384.98861 -0.03663432 -0.061598503 -0.01759335 -0.030711106 -384.98861 0 1503500 -384.98861 -384.98861 -0.017679846 -0.0049951012 -0.01485433 -0.033190107 -384.98861 0 1503600 -384.98861 -384.98861 -0.0098656865 0.00036248192 -0.0035545757 -0.026404966 -384.98861 0 1503700 -384.98861 -384.98861 -0.00033727304 -0.0015683857 0.00015970528 0.00039686133 -384.98861 0 1503800 -384.98861 -384.98861 0.00019135768 0.00015595536 3.2808776e-05 0.0003853089 -384.98861 0 1503900 -384.98861 -384.98861 6.8075256e-06 9.9658685e-06 1.3866086e-05 -3.409378e-06 -384.98861 0 1504000 -384.98861 -384.98861 -2.1115312e-07 5.1302915e-07 1.2562939e-07 -1.2721179e-06 -384.98861 0 1504100 -384.98861 -384.98861 -1.3843279e-09 -4.1670484e-09 -2.6005297e-09 2.6145945e-09 -384.98861 0 1504112 -384.98861 -384.98861 -6.2616109e-08 -1.2229123e-07 -2.0497415e-08 -4.5059681e-08 -384.98861 0 Loop time of 1.37654 on 1 procs for 1093 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.987656706 -384.988613862 -384.988613862 Force two-norm initial, final = 0.33572 1.05876e-10 Force max component initial, final = 0.310924 9.43059e-11 Final line search alpha, max atom move = 1 9.43059e-11 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1909 | 1.1909 | 1.1909 | 0.0 | 86.51 Neigh | 0.02496 | 0.02496 | 0.02496 | 0.0 | 1.81 Comm | 0.050621 | 0.050621 | 0.050621 | 0.0 | 3.68 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.0011909 | 0.0011909 | 0.0011909 | 0.0 | 0.09 Other | | 0.1087 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4383 ave 4383 max 4383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 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 : 1504112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504112 -385.00554 -385.00554 -72.667044 46.107944 -27.553018 -236.55606 -385.00554 0 1504200 -385.00585 -385.00585 5.74818 2.7859195 3.5776713 10.880949 -385.00585 0 1504300 -385.00585 -385.00585 1.5356381 4.4183614 -1.6300649 1.8186178 -385.00585 0 1504400 -385.00585 -385.00585 -0.44401082 -0.42955826 -0.22507367 -0.67740054 -385.00585 0 1504500 -385.00585 -385.00585 0.032965342 0.075106047 0.12924516 -0.10545518 -385.00585 0 1504600 -385.00585 -385.00585 0.022323615 -0.030380251 0.059489774 0.037861323 -385.00585 0 1504700 -385.00585 -385.00585 0.0027122613 0.009906994 0.0005685836 -0.0023387938 -385.00585 0 1504800 -385.00585 -385.00585 0.00038600021 0.00042095106 -0.00098687333 0.0017239229 -385.00585 0 1504900 -385.00585 -385.00585 2.8485761e-06 1.6704e-05 -1.2394392e-05 4.2361211e-06 -385.00585 0 1504998 -385.00585 -385.00585 1.1610453e-08 1.5231631e-09 1.668691e-08 1.6621286e-08 -385.00585 0 Loop time of 1.00497 on 1 procs for 886 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 = -385.005544356 -385.005853618 -385.005853618 Force two-norm initial, final = 0.194989 3.38326e-11 Force max component initial, final = 0.18246 1.28703e-11 Final line search alpha, max atom move = 1 1.28703e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86107 | 0.86107 | 0.86107 | 0.0 | 85.68 Neigh | 0.020089 | 0.020089 | 0.020089 | 0.0 | 2.00 Comm | 0.026004 | 0.026004 | 0.026004 | 0.0 | 2.59 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.09 Other | | 0.09676 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4383 ave 4383 max 4383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 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 : 1504998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504998 -385.00785 -385.00785 -20.017617 -11.85443 -15.686271 -32.512151 -385.00785 0 1505000 -385.00785 -385.00785 -5.2505795 -23.966167 -18.445404 26.659833 -385.00785 0 1505100 -385.00787 -385.00787 -0.68350206 -1.9411921 0.007603901 -0.11691804 -385.00787 0 1505200 -385.00787 -385.00787 -0.055458108 0.010243635 -0.18405914 0.0074411851 -385.00787 0 1505300 -385.00787 -385.00787 -0.13632135 -0.04898943 -0.18556935 -0.17440527 -385.00787 0 1505400 -385.00787 -385.00787 0.0098226108 0.021050568 -0.0017659701 0.010183234 -385.00787 0 1505500 -385.00787 -385.00787 4.5254213e-05 3.3013016e-05 4.3976862e-05 5.8772761e-05 -385.00787 0 1505600 -385.00787 -385.00787 1.1857142e-07 3.5455365e-07 -1.8285514e-07 1.8401576e-07 -385.00787 0 1505700 -385.00787 -385.00787 -3.128842e-08 -3.0535773e-08 -2.0037212e-08 -4.3292277e-08 -385.00787 0 1505742 -385.00787 -385.00787 3.5904586e-09 4.7327168e-10 1.3291774e-08 -2.9936696e-09 -385.00787 0 Loop time of 0.916021 on 1 procs for 744 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 = -385.007846461 -385.007871461 -385.007871461 Force two-norm initial, final = 0.0332229 1.11506e-11 Force max component initial, final = 0.0250755 1.02513e-11 Final line search alpha, max atom move = 1 1.02513e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79217 | 0.79217 | 0.79217 | 0.0 | 86.48 Neigh | 0.0087903 | 0.0087903 | 0.0087903 | 0.0 | 0.96 Comm | 0.024087 | 0.024087 | 0.024087 | 0.0 | 2.63 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.09 Other | | 0.08996 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 1505742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505742 -384.99434 -384.99434 39.490807 -68.403293 -0.48077465 187.35649 -384.99434 0 1505800 -384.9946 -384.9946 -0.028917893 2.1212586 -0.028010432 -2.1800019 -384.9946 0 1505900 -384.99461 -384.99461 -0.03399586 -0.55128998 0.42904279 0.020259616 -384.99461 0 1506000 -384.99461 -384.99461 -0.068902528 -0.37914635 -0.088950686 0.26138945 -384.99461 0 1506100 -384.99461 -384.99461 -0.0057470461 -0.014750729 -0.047132165 0.044641755 -384.99461 0 1506200 -384.99461 -384.99461 -2.4845319e-05 -8.038577e-05 -6.5750285e-05 7.1600098e-05 -384.99461 0 1506300 -384.99461 -384.99461 -8.3239887e-06 -1.639564e-05 -2.0993903e-06 -6.4769359e-06 -384.99461 0 1506400 -384.99461 -384.99461 -1.8419862e-06 -2.0316449e-06 -1.4189857e-06 -2.075328e-06 -384.99461 0 1506500 -384.99461 -384.99461 4.6939381e-08 4.8790877e-08 3.7936187e-08 5.409108e-08 -384.99461 0 1506546 -384.99461 -384.99461 1.7112037e-08 9.1575122e-09 1.1961004e-08 3.0217596e-08 -384.99461 0 Loop time of 1.25315 on 1 procs for 804 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 = -384.994342038 -384.99460716 -384.99460716 Force two-norm initial, final = 0.16391 2.62034e-11 Force max component initial, final = 0.144499 2.33029e-11 Final line search alpha, max atom move = 1 2.33029e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0713 | 1.0713 | 1.0713 | 0.0 | 85.49 Neigh | 0.020974 | 0.020974 | 0.020974 | 0.0 | 1.67 Comm | 0.033884 | 0.033884 | 0.033884 | 0.0 | 2.70 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.01658 | 0.01658 | 0.01658 | 0.0 | 1.32 Other | | 0.1103 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1506546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506546 -384.96726 -384.96726 84.262823 -125.04728 11.970626 365.86512 -384.96726 0 1506600 -384.96811 -384.96811 -1.5843083 -4.4147562 -1.991521 1.6533524 -384.96811 0 1506700 -384.96813 -384.96813 -0.75918218 -1.3187658 -0.79450989 -0.16427084 -384.96813 0 1506800 -384.96813 -384.96813 -0.17951189 -0.68346635 -0.56761083 0.71254153 -384.96813 0 1506900 -384.96813 -384.96813 -0.42323608 -0.53862636 -0.071551015 -0.65953086 -384.96813 0 1507000 -384.96813 -384.96813 -0.01278216 -0.017589832 -0.0069393682 -0.013817281 -384.96813 0 1507100 -384.96813 -384.96813 -0.0074831825 -0.0073063982 -0.0027924992 -0.01235065 -384.96813 0 1507200 -384.96813 -384.96813 -0.016615073 -0.028428669 -0.018315779 -0.0031007709 -384.96813 0 1507287 -384.96813 -384.96813 0.00064056729 -0.0015219871 -0.0009475663 0.0043912553 -384.96813 0 Loop time of 0.79436 on 1 procs for 741 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 = -384.967264181 -384.96812695 -384.96812695 Force two-norm initial, final = 0.315013 3.843e-06 Force max component initial, final = 0.282183 3.38629e-06 Final line search alpha, max atom move = 1 3.38629e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66985 | 0.66985 | 0.66985 | 0.0 | 84.33 Neigh | 0.026958 | 0.026958 | 0.026958 | 0.0 | 3.39 Comm | 0.022278 | 0.022278 | 0.022278 | 0.0 | 2.80 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.09 Other | | 0.07441 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 1507287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507287 -384.93036 -384.93036 115.50786 -170.50057 22.679553 494.3446 -384.93036 0 1507300 -384.93164 -384.93164 22.435645 25.977567 -46.613367 87.942736 -384.93164 0 1507400 -384.93187 -384.93187 -0.27878766 1.0376534 -1.7747018 -0.099314627 -384.93187 0 1507500 -384.93187 -384.93187 1.4838848 1.5296012 0.46766651 2.4543868 -384.93187 0 1507600 -384.93187 -384.93187 0.51318318 1.3513875 0.30595267 -0.11779063 -384.93187 0 1507700 -384.93187 -384.93187 -0.30687768 -0.37006679 -0.54128293 -0.0092833306 -384.93187 0 1507800 -384.93187 -384.93187 -0.063834481 -0.0081177734 -0.15300981 -0.030375858 -384.93187 0 1507900 -384.93187 -384.93187 -0.064946113 -0.02569598 -0.072192899 -0.09694946 -384.93187 0 1507941 -384.93187 -384.93187 0.046367098 0.047944125 0.026650959 0.064506211 -384.93187 0 Loop time of 0.715608 on 1 procs for 654 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 = -384.930355356 -384.931868105 -384.931868105 Force two-norm initial, final = 0.425911 8.00601e-05 Force max component initial, final = 0.381308 4.97462e-05 Final line search alpha, max atom move = 1 4.97462e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59861 | 0.59861 | 0.59861 | 0.0 | 83.65 Neigh | 0.032349 | 0.032349 | 0.032349 | 0.0 | 4.52 Comm | 0.02091 | 0.02091 | 0.02091 | 0.0 | 2.92 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.09 Other | | 0.06295 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507941 -384.88777 -384.88777 129.40517 -197.62085 33.182971 552.65338 -384.88777 0 1508000 -384.88959 -384.88959 1.802066 4.0799823 2.9985571 -1.6723413 -384.88959 0 1508100 -384.88962 -384.88962 -0.96277452 -4.5677321 1.6926944 -0.013285826 -384.88962 0 1508200 -384.88962 -384.88962 0.545052 0.87206093 1.2458991 -0.48280402 -384.88962 0 1508300 -384.88962 -384.88962 -0.87041246 -0.75185264 0.066703142 -1.9260879 -384.88962 0 1508400 -384.88962 -384.88962 -0.081996749 -0.040411606 -0.16748011 -0.03809853 -384.88962 0 1508500 -384.88962 -384.88962 -0.050463216 0.020311714 -0.077110725 -0.094590635 -384.88962 0 1508600 -384.88962 -384.88962 -0.020905494 0.0063843345 -0.027696421 -0.041404397 -384.88962 0 1508653 -384.88962 -384.88962 0.016565787 0.0091913317 0.020363111 0.020142919 -384.88962 0 Loop time of 0.894344 on 1 procs for 712 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 = -384.88776572 -384.889624503 -384.889624503 Force two-norm initial, final = 0.478772 2.32791e-05 Force max component initial, final = 0.426338 1.57101e-05 Final line search alpha, max atom move = 1 1.57101e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77478 | 0.77478 | 0.77478 | 0.0 | 86.63 Neigh | 0.01867 | 0.01867 | 0.01867 | 0.0 | 2.09 Comm | 0.022205 | 0.022205 | 0.022205 | 0.0 | 2.48 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.08 Other | | 0.0778 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 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 : 1508653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508653 -384.84311 -384.84311 140.37701 -197.12838 42.689373 575.57004 -384.84311 0 1508700 -384.84504 -384.84504 44.344496 34.132709 63.656668 35.244111 -384.84504 0 1508800 -384.8451 -384.8451 -0.34674199 0.032923058 -0.51604899 -0.55710003 -384.8451 0 1508900 -384.8451 -384.8451 -0.35926702 -0.62973792 -0.34898975 -0.099073367 -384.8451 0 1509000 -384.8451 -384.8451 -0.074485018 -0.007861793 -0.054129745 -0.16146352 -384.8451 0 1509026 -384.8451 -384.8451 -0.0065905742 -0.0027419769 -0.016886933 -0.00014281241 -384.8451 0 Loop time of 0.570827 on 1 procs for 373 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.843108231 -384.845099217 -384.845099217 Force two-norm initial, final = 0.4971 2.72128e-05 Force max component initial, final = 0.444074 1.30302e-05 Final line search alpha, max atom move = 1 1.30302e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45081 | 0.45081 | 0.45081 | 0.0 | 78.98 Neigh | 0.031442 | 0.031442 | 0.031442 | 0.0 | 5.51 Comm | 0.013613 | 0.013613 | 0.013613 | 0.0 | 2.38 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.07 Other | | 0.07447 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509026 -384.87717 -384.87717 -148.86331 -26.192389 7.5431289 -427.94066 -384.87717 0 1509100 -384.87821 -384.87821 -0.71369518 1.1314898 7.4537825 -10.726358 -384.87821 0 1509200 -384.87823 -384.87823 -0.13482006 -0.19194301 0.035484333 -0.2480015 -384.87823 0 1509300 -384.87823 -384.87823 -0.34753581 -0.56202264 -0.42479741 -0.055787366 -384.87823 0 1509400 -384.87823 -384.87823 -0.012970818 -0.049501332 0.0075747346 0.003014143 -384.87823 0 1509500 -384.87823 -384.87823 -0.001107745 -0.0021850314 -0.00051530261 -0.00062290109 -384.87823 0 1509600 -384.87823 -384.87823 -0.00040091391 -0.00048392829 -0.00056016285 -0.00015865059 -384.87823 0 1509602 -384.87823 -384.87823 -0.00010219737 -3.816088e-06 -1.8792334e-05 -0.00028398369 -384.87823 0 Loop time of 0.650233 on 1 procs for 576 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.877166772 -384.878230004 -384.878230004 Force two-norm initial, final = 0.348618 2.54108e-07 Force max component initial, final = 0.330223 2.19157e-07 Final line search alpha, max atom move = 1 2.19157e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52816 | 0.52816 | 0.52816 | 0.0 | 81.23 Neigh | 0.032509 | 0.032509 | 0.032509 | 0.0 | 5.00 Comm | 0.029734 | 0.029734 | 0.029734 | 0.0 | 4.57 Output | 0.0045218 | 0.0045218 | 0.0045218 | 0.0 | 0.70 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.09 Other | | 0.05472 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 1509602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509602 -384.8346 -384.8346 145.36649 -172.00051 66.186759 541.91323 -384.8346 0 1509700 -384.83631 -384.83631 0.82943539 9.244393 -5.1508191 -1.6052678 -384.83631 0 1509800 -384.83632 -384.83632 -0.028005036 -0.093762347 0.84771818 -0.83797094 -384.83632 0 1509900 -384.83632 -384.83632 -0.091954902 -0.77178398 -0.3307751 0.82669436 -384.83632 0 1510000 -384.83632 -384.83632 0.027863424 -0.012298505 0.072682051 0.023206726 -384.83632 0 1510100 -384.83632 -384.83632 0.1214103 0.26766279 0.096583078 -1.495613e-05 -384.83632 0 1510200 -384.83632 -384.83632 0.040843573 -0.0086499093 0.047775949 0.08340468 -384.83632 0 1510300 -384.83632 -384.83632 0.003720973 0.0021778279 0.0047567319 0.0042283593 -384.83632 0 1510400 -384.83632 -384.83632 0.00036151963 0.00094097973 0.00033083256 -0.0001872534 -384.83632 0 1510500 -384.83632 -384.83632 5.0763527e-06 7.6977206e-06 2.4666891e-05 -1.7135554e-05 -384.83632 0 1510600 -384.83632 -384.83632 7.4861197e-08 -5.680516e-07 -7.696709e-08 8.6960228e-07 -384.83632 0 1510601 -384.83632 -384.83632 -7.0052338e-07 -9.2978307e-07 -5.03577e-07 -6.6821007e-07 -384.83632 0 Loop time of 1.40942 on 1 procs for 999 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 = -384.834598455 -384.836322831 -384.836322831 Force two-norm initial, final = 0.466148 9.75458e-10 Force max component initial, final = 0.418102 7.17622e-10 Final line search alpha, max atom move = 1 7.17622e-10 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1868 | 1.1868 | 1.1868 | 0.0 | 84.21 Neigh | 0.030046 | 0.030046 | 0.030046 | 0.0 | 2.13 Comm | 0.034512 | 0.034512 | 0.034512 | 0.0 | 2.45 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.07 Other | | 0.1568 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510601 -384.79593 -384.79593 160.69023 -110.55294 65.31283 527.31079 -384.79593 0 1510700 -384.79743 -384.79743 -17.515691 -11.04444 -23.191176 -18.311458 -384.79743 0 1510800 -384.79743 -384.79743 2.1986763 0.43925272 0.7954863 5.3612899 -384.79743 0 1510900 -384.79743 -384.79743 0.90799059 -0.29338878 -0.15622672 3.1735873 -384.79743 0 1511000 -384.79743 -384.79743 0.23182741 0.28246642 0.47377847 -0.060762674 -384.79743 0 1511100 -384.79743 -384.79743 -0.26762481 -0.16845554 -0.19192411 -0.44249477 -384.79743 0 1511200 -384.79743 -384.79743 -0.068646094 -0.10848802 0.033123553 -0.13057382 -384.79743 0 1511300 -384.79743 -384.79743 -0.048932392 -0.011359321 -0.088493647 -0.046944209 -384.79743 0 1511400 -384.79743 -384.79743 -0.0086827909 -0.0038216801 -0.014042753 -0.0081839396 -384.79743 0 1511500 -384.79743 -384.79743 -0.0011469791 -0.0027244652 0.0010856705 -0.0018021427 -384.79743 0 1511600 -384.79743 -384.79743 -0.00074432436 -4.0442336e-05 -0.0014121054 -0.00078042535 -384.79743 0 1511700 -384.79743 -384.79743 -2.4928486e-05 -2.5781494e-05 -2.5142766e-05 -2.3861197e-05 -384.79743 0 1511800 -384.79743 -384.79743 -1.588424e-08 5.2133727e-09 -6.040017e-08 7.5340754e-09 -384.79743 0 1511840 -384.79743 -384.79743 1.0923173e-08 1.5407366e-08 1.0801085e-08 6.5610685e-09 -384.79743 0 Loop time of 2.06923 on 1 procs for 1239 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 = -384.795926028 -384.797433803 -384.797433803 Force two-norm initial, final = 0.441452 1.85549e-11 Force max component initial, final = 0.406901 1.18928e-11 Final line search alpha, max atom move = 1 1.18928e-11 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7075 | 1.7075 | 1.7075 | 0.0 | 82.52 Neigh | 0.046979 | 0.046979 | 0.046979 | 0.0 | 2.27 Comm | 0.1004 | 0.1004 | 0.1004 | 0.0 | 4.85 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.0012538 | 0.0012538 | 0.0012538 | 0.0 | 0.06 Other | | 0.2128 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511840 -384.76258 -384.76258 170.59151 -41.722613 61.529101 491.96803 -384.76258 0 1511900 -384.76379 -384.76379 -7.8204009 -10.941585 -6.3884767 -6.1311414 -384.76379 0 1512000 -384.76381 -384.76381 1.4404355 2.9956874 2.4927351 -1.1671159 -384.76381 0 1512100 -384.76381 -384.76381 -0.38117399 1.4772189 -1.5089302 -1.1118107 -384.76381 0 1512200 -384.76381 -384.76381 -0.10561369 -0.11263058 0.26799667 -0.47220715 -384.76381 0 1512300 -384.76381 -384.76381 0.014250838 0.067221575 0.028441069 -0.052910131 -384.76381 0 1512400 -384.76381 -384.76381 0.0014846183 0.0027655896 -0.0042596926 0.0059479579 -384.76381 0 1512500 -384.76381 -384.76381 0.0010343978 0.00084155129 0.0014224008 0.00083924135 -384.76381 0 1512600 -384.76381 -384.76381 8.1474772e-06 -2.4130018e-05 7.1392142e-06 4.1433236e-05 -384.76381 0 1512700 -384.76381 -384.76381 -2.1013056e-07 -3.7232158e-07 -1.405187e-07 -1.1755142e-07 -384.76381 0 1512800 -384.76381 -384.76381 -1.0819229e-08 1.1196868e-09 -3.7741159e-09 -2.9803258e-08 -384.76381 0 1512825 -384.76381 -384.76381 6.4250803e-09 1.3156452e-08 8.4158152e-09 -2.2970263e-09 -384.76381 0 Loop time of 1.11852 on 1 procs for 985 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 = -384.762577876 -384.763810114 -384.763810114 Force two-norm initial, final = 0.40333 1.2534e-11 Force max component initial, final = 0.37969 1.01565e-11 Final line search alpha, max atom move = 1 1.01565e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9521 | 0.9521 | 0.9521 | 0.0 | 85.12 Neigh | 0.041016 | 0.041016 | 0.041016 | 0.0 | 3.67 Comm | 0.031461 | 0.031461 | 0.031461 | 0.0 | 2.81 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.09 Other | | 0.09277 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 83 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 : 1512825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512825 -384.73623 -384.73623 155.57017 -0.54510155 51.289319 415.9663 -384.73623 0 1512900 -384.73707 -384.73707 -9.3443529 -11.056031 -8.3159876 -8.66104 -384.73707 0 1513000 -384.73707 -384.73707 0.095173873 -0.030497799 0.17823397 0.13778545 -384.73707 0 1513100 -384.73707 -384.73707 0.16745264 0.082734395 0.49357903 -0.073955509 -384.73707 0 1513200 -384.73707 -384.73707 0.018342841 -0.0071244124 0.0097615102 0.052391424 -384.73707 0 1513300 -384.73707 -384.73707 3.2596405e-05 -5.9642895e-05 -1.6364056e-05 0.00017379617 -384.73707 0 1513400 -384.73707 -384.73707 4.4301917e-06 -1.2575472e-05 -1.6655956e-06 2.7531642e-05 -384.73707 0 1513500 -384.73707 -384.73707 4.4121842e-07 2.8101716e-07 5.3225086e-07 5.1038725e-07 -384.73707 0 1513538 -384.73707 -384.73707 2.3965951e-07 1.7924518e-07 1.8073343e-07 3.5899992e-07 -384.73707 0 Loop time of 1.1917 on 1 procs for 713 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 = -384.736228638 -384.737074809 -384.737074809 Force two-norm initial, final = 0.338114 3.41436e-10 Force max component initial, final = 0.321094 2.77107e-10 Final line search alpha, max atom move = 1 2.77107e-10 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.055 | 1.055 | 1.055 | 0.0 | 88.53 Neigh | 0.022043 | 0.022043 | 0.022043 | 0.0 | 1.85 Comm | 0.021976 | 0.021976 | 0.021976 | 0.0 | 1.84 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.06 Other | | 0.09181 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 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 : 1513538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513538 -384.71771 -384.71771 122.9317 6.8552115 39.315065 322.62482 -384.71771 0 1513600 -384.71814 -384.71814 4.29812 13.906878 13.444012 -14.45653 -384.71814 0 1513700 -384.71815 -384.71815 0.95381042 1.5617641 0.10715759 1.1925095 -384.71815 0 1513800 -384.71815 -384.71815 -2.1654075 -0.14739889 -7.3046853 0.95586179 -384.71815 0 1513900 -384.71815 -384.71815 0.015179385 0.013068797 0.0056821509 0.026787207 -384.71815 0 1514000 -384.71815 -384.71815 0.017291422 0.033335429 0.012232461 0.0063063751 -384.71815 0 1514100 -384.71815 -384.71815 -0.0057706401 -0.0038033548 -0.0089053085 -0.0046032572 -384.71815 0 1514200 -384.71815 -384.71815 -0.00038898547 -0.000786892 -7.3454622e-05 -0.00030660978 -384.71815 0 1514300 -384.71815 -384.71815 -2.0963115e-06 -9.1976509e-07 -1.0035638e-06 -4.3656056e-06 -384.71815 0 1514334 -384.71815 -384.71815 7.9036688e-09 2.0026148e-07 7.4731376e-08 -2.5128184e-07 -384.71815 0 Loop time of 0.903483 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 = -384.717709418 -384.718153002 -384.718153002 Force two-norm initial, final = 0.260632 2.65466e-10 Force max component initial, final = 0.249084 1.93995e-10 Final line search alpha, max atom move = 1 1.93995e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74385 | 0.74385 | 0.74385 | 0.0 | 82.33 Neigh | 0.036705 | 0.036705 | 0.036705 | 0.0 | 4.06 Comm | 0.037643 | 0.037643 | 0.037643 | 0.0 | 4.17 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.09 Other | | 0.08438 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514334 -384.70725 -384.70725 79.60519 5.1051563 24.381079 209.32934 -384.70725 0 1514400 -384.70741 -384.70741 -11.856127 -11.173607 -10.010243 -14.384531 -384.70741 0 1514500 -384.70741 -384.70741 0.052266214 -0.058163125 0.047116241 0.16784553 -384.70741 0 1514600 -384.70741 -384.70741 -0.029684881 -0.013204035 -0.028595017 -0.04725559 -384.70741 0 1514700 -384.70741 -384.70741 0.047159607 0.052183029 0.042863193 0.046432598 -384.70741 0 1514800 -384.70741 -384.70741 8.3490004e-06 6.8777063e-05 -1.8248224e-05 -2.5481838e-05 -384.70741 0 1514890 -384.70741 -384.70741 -1.4581492e-07 -4.5488455e-07 4.9781014e-08 -3.2341218e-08 -384.70741 0 Loop time of 0.591511 on 1 procs for 556 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.707249044 -384.707411068 -384.707411068 Force two-norm initial, final = 0.167411 1.04225e-09 Force max component initial, final = 0.161634 3.51274e-10 Final line search alpha, max atom move = 1 3.51274e-10 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50371 | 0.50371 | 0.50371 | 0.0 | 85.16 Neigh | 0.011752 | 0.011752 | 0.011752 | 0.0 | 1.99 Comm | 0.028255 | 0.028255 | 0.028255 | 0.0 | 4.78 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.09 Other | | 0.0472 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 1514890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514890 -384.70486 -384.70486 42.759597 21.222766 10.406712 96.649311 -384.70486 0 1514900 -384.70487 -384.70487 -8.495128 -14.312885 4.6238642 -15.796363 -384.70487 0 1515000 -384.70488 -384.70488 0.0075397854 0.5703878 -0.58228719 0.034518739 -384.70488 0 1515100 -384.70488 -384.70488 -0.088456859 -0.20847967 -0.011144599 -0.045746313 -384.70488 0 1515200 -384.70488 -384.70488 0.16293718 0.060394366 0.27192128 0.15649588 -384.70488 0 1515300 -384.70488 -384.70488 -0.00030217414 -0.0014093423 0.0001281346 0.00037468524 -384.70488 0 1515400 -384.70488 -384.70488 -1.5377561e-05 -0.00010548695 8.8033948e-06 5.0550873e-05 -384.70488 0 1515500 -384.70488 -384.70488 -2.1900251e-06 -8.1295245e-06 -1.1557389e-06 2.7151882e-06 -384.70488 0 1515556 -384.70488 -384.70488 -1.5509538e-07 -1.0330625e-07 -1.4878995e-07 -2.1318993e-07 -384.70488 0 Loop time of 0.711506 on 1 procs for 666 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 = -384.704856105 -384.704883529 -384.704883529 Force two-norm initial, final = 0.0778393 2.37358e-10 Force max component initial, final = 0.0746344 1.64628e-10 Final line search alpha, max atom move = 1 1.64628e-10 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61657 | 0.61657 | 0.61657 | 0.0 | 86.66 Neigh | 0.00507 | 0.00507 | 0.00507 | 0.0 | 0.71 Comm | 0.032314 | 0.032314 | 0.032314 | 0.0 | 4.54 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.09 Other | | 0.05677 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 1515556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515556 -384.71048 -384.71048 2.1909724 34.675529 -2.5583054 -25.544306 -384.71048 0 1515600 -384.71052 -384.71052 0.15135471 0.43822482 -1.2952772 1.3111165 -384.71052 0 1515700 -384.71052 -384.71052 -0.023816737 -0.74081733 -0.31927944 0.98864655 -384.71052 0 1515800 -384.71052 -384.71052 -0.11206495 -0.19536967 -0.12797131 -0.012853852 -384.71052 0 1515812 -384.71052 -384.71052 -0.10930008 -0.24121834 0.038536264 -0.12521816 -384.71052 0 Loop time of 0.261672 on 1 procs for 256 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.710481723 -384.710522311 -384.710522311 Force two-norm initial, final = 0.0417051 0.000236417 Force max component initial, final = 0.0267783 0.000186277 Final line search alpha, max atom move = 1 0.000186277 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22824 | 0.22824 | 0.22824 | 0.0 | 87.23 Neigh | 0.0019927 | 0.0019927 | 0.0019927 | 0.0 | 0.76 Comm | 0.0075469 | 0.0075469 | 0.0075469 | 0.0 | 2.88 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.09 Other | | 0.02359 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515812 -384.72404 -384.72404 -50.259982 20.964683 -15.909191 -155.83544 -384.72404 0 1515900 -384.72427 -384.72427 -9.3526448 2.8531389 -11.89354 -19.017534 -384.72427 0 1516000 -384.72427 -384.72427 0.39319569 -0.1364564 0.35023099 0.9658125 -384.72427 0 1516100 -384.72427 -384.72427 -0.23069094 -0.27877693 -0.037702023 -0.37559388 -384.72427 0 1516200 -384.72427 -384.72427 0.089166881 0.064336173 0.052061855 0.15110261 -384.72427 0 1516300 -384.72427 -384.72427 -0.010899007 0.0015443915 -0.033703364 -0.0005380489 -384.72427 0 1516400 -384.72427 -384.72427 0.0010042096 0.0023729878 -0.0011721946 0.0018118354 -384.72427 0 1516500 -384.72427 -384.72427 -2.8441899e-05 4.0085761e-05 -0.00020362372 7.8212261e-05 -384.72427 0 1516540 -384.72427 -384.72427 -0.00020008199 -0.00022247777 -0.00016187664 -0.00021589156 -384.72427 0 Loop time of 0.802465 on 1 procs for 728 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 = -384.724044183 -384.724273713 -384.724273713 Force two-norm initial, final = 0.133416 2.87851e-07 Force max component initial, final = 0.120344 1.71794e-07 Final line search alpha, max atom move = 1 1.71794e-07 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67824 | 0.67824 | 0.67824 | 0.0 | 84.52 Neigh | 0.020695 | 0.020695 | 0.020695 | 0.0 | 2.58 Comm | 0.022184 | 0.022184 | 0.022184 | 0.0 | 2.76 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.09 Other | | 0.08046 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 1516540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516540 -384.74534 -384.74534 -101.53936 4.9873632 -27.729945 -281.8755 -384.74534 0 1516600 -384.7459 -384.7459 -3.39131 9.1307016 3.1045886 -22.40922 -384.7459 0 1516700 -384.74591 -384.74591 0.45838601 -0.11898429 0.29108498 1.2030573 -384.74591 0 1516800 -384.74591 -384.74591 -0.029977864 -0.2123935 -0.16679212 0.28925203 -384.74591 0 1516900 -384.74591 -384.74591 -0.25403413 -0.17897846 -0.16146302 -0.42166093 -384.74591 0 1517000 -384.74591 -384.74591 0.010235572 -0.0035905378 0.013387697 0.020909558 -384.74591 0 1517100 -384.74591 -384.74591 0.011952348 0.0017502915 0.034563319 -0.00045656553 -384.74591 0 1517200 -384.74591 -384.74591 0.019612368 0.012728512 0.0074961823 0.038612411 -384.74591 0 1517300 -384.74591 -384.74591 0.0053196736 0.00093404417 0.0084474829 0.0065774937 -384.74591 0 1517400 -384.74591 -384.74591 0.0011421087 -0.00045754086 0.0013614782 0.0025223886 -384.74591 0 1517500 -384.74591 -384.74591 0.00035974941 0.00045289332 0.00020566436 0.00042069057 -384.74591 0 1517600 -384.74591 -384.74591 7.5786651e-06 -0.00053618064 0.00037120452 0.00018771212 -384.74591 0 1517700 -384.74591 -384.74591 -5.9792525e-08 -3.908911e-07 -1.2367082e-07 3.3518434e-07 -384.74591 0 1517724 -384.74591 -384.74591 1.2531996e-09 -5.4417335e-10 -2.1867632e-09 6.4905354e-09 -384.74591 0 Loop time of 1.22486 on 1 procs for 1184 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 = -384.745344062 -384.745906214 -384.745906214 Force two-norm initial, final = 0.233622 1.06944e-11 Force max component initial, final = 0.217664 5.01218e-12 Final line search alpha, max atom move = 1 5.01218e-12 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0522 | 1.0522 | 1.0522 | 0.0 | 85.90 Neigh | 0.028713 | 0.028713 | 0.028713 | 0.0 | 2.34 Comm | 0.035023 | 0.035023 | 0.035023 | 0.0 | 2.86 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.09 Other | | 0.1076 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517724 -384.77385 -384.77385 -134.69518 21.034173 -37.54274 -387.57698 -384.77385 0 1517800 -384.7748 -384.7748 -34.040704 -22.076524 -27.687076 -52.358512 -384.7748 0 1517900 -384.77482 -384.77482 0.24304098 0.12139178 -3.3038084 3.9115395 -384.77482 0 1518000 -384.77482 -384.77482 -0.021760567 -0.00059712916 -0.028090442 -0.03659413 -384.77482 0 1518100 -384.77482 -384.77482 -0.0038884627 -0.021671 0.053383939 -0.043378327 -384.77482 0 1518200 -384.77482 -384.77482 0.00035865025 0.00036839018 0.0002454668 0.00046209376 -384.77482 0 1518300 -384.77482 -384.77482 6.4787622e-06 6.4280133e-06 7.1790958e-06 5.8291774e-06 -384.77482 0 1518400 -384.77482 -384.77482 4.3999104e-07 5.0911612e-07 3.3114477e-07 4.7971222e-07 -384.77482 0 1518476 -384.77482 -384.77482 1.6694135e-09 2.0135771e-08 -4.0818968e-09 -1.1045634e-08 -384.77482 0 Loop time of 0.815699 on 1 procs for 752 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.773845227 -384.774815949 -384.774815949 Force two-norm initial, final = 0.319108 1.85523e-11 Force max component initial, final = 0.299252 1.55438e-11 Final line search alpha, max atom move = 1 1.55438e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67914 | 0.67914 | 0.67914 | 0.0 | 83.26 Neigh | 0.03884 | 0.03884 | 0.03884 | 0.0 | 4.76 Comm | 0.022512 | 0.022512 | 0.022512 | 0.0 | 2.76 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.09 Other | | 0.07432 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 67 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518476 -384.8086 -384.8086 -140.28866 72.377358 -40.872718 -452.37062 -384.8086 0 1518500 -384.80985 -384.80985 9.4852999 43.317265 -21.169362 6.3079965 -384.80985 0 1518600 -384.80995 -384.80995 -1.9018292 -0.81785206 -0.41426747 -4.4733681 -384.80995 0 1518700 -384.80995 -384.80995 -1.0375034 -1.8334035 0.47942345 -1.7585301 -384.80995 0 1518800 -384.80995 -384.80995 0.12367417 0.083353227 0.17871024 0.10895905 -384.80995 0 1518900 -384.80995 -384.80995 -0.045598446 0.060850192 -0.13771921 -0.059926319 -384.80995 0 1519000 -384.80995 -384.80995 -0.016637644 -0.037614108 -0.0062946758 -0.0060041471 -384.80995 0 1519100 -384.80995 -384.80995 -0.001213722 0.00059554361 -0.0012693448 -0.0029673648 -384.80995 0 1519200 -384.80995 -384.80995 -0.00018229325 -0.00022724086 -0.00018139968 -0.00013823922 -384.80995 0 1519300 -384.80995 -384.80995 1.0426279e-07 1.0484315e-07 1.1293449e-07 9.5010741e-08 -384.80995 0 1519364 -384.80995 -384.80995 2.6904256e-09 -4.9720276e-10 8.6443572e-09 -7.5877564e-11 -384.80995 0 Loop time of 1.12451 on 1 procs for 888 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 = -384.808604382 -384.809950824 -384.809950824 Force two-norm initial, final = 0.375233 1.04993e-11 Force max component initial, final = 0.349223 6.67206e-12 Final line search alpha, max atom move = 1 6.67206e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92944 | 0.92944 | 0.92944 | 0.0 | 82.65 Neigh | 0.042558 | 0.042558 | 0.042558 | 0.0 | 3.78 Comm | 0.027421 | 0.027421 | 0.027421 | 0.0 | 2.44 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.08 Other | | 0.124 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519364 -384.84804 -384.84804 -138.87832 125.54757 -46.193882 -495.98864 -384.84804 0 1519400 -384.84944 -384.84944 31.975928 80.468376 31.498967 -16.039561 -384.84944 0 1519500 -384.84962 -384.84962 -0.21156426 -0.16133277 3.5745226 -4.0478826 -384.84962 0 1519600 -384.84963 -384.84963 0.55184007 1.1231361 -0.082839286 0.61522339 -384.84963 0 1519700 -384.84963 -384.84963 0.34068448 0.76552177 0.015977451 0.24055422 -384.84963 0 1519800 -384.84963 -384.84963 0.25126524 0.16688323 -0.047301218 0.63421371 -384.84963 0 1519900 -384.84963 -384.84963 0.025222783 -0.0032483506 0.064726326 0.014190374 -384.84963 0 1520000 -384.84963 -384.84963 0.052327335 -0.019690928 0.12076561 0.055907318 -384.84963 0 1520100 -384.84963 -384.84963 0.013738974 0.013182907 0.012061364 0.015972651 -384.84963 0 1520200 -384.84963 -384.84963 3.6142714e-06 9.218019e-06 1.2378535e-05 -1.075374e-05 -384.84963 0 1520300 -384.84963 -384.84963 3.2750463e-07 -3.8877059e-07 1.3296459e-06 4.1638537e-08 -384.84963 0 1520359 -384.84963 -384.84963 6.0037633e-09 -8.5086419e-09 9.4190444e-09 1.7100887e-08 -384.84963 0 Loop time of 2.02046 on 1 procs for 995 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.848040803 -384.849628925 -384.849628925 Force two-norm initial, final = 0.417841 2.86186e-11 Force max component initial, final = 0.382825 1.32013e-11 Final line search alpha, max atom move = 1 1.32013e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6776 | 1.6776 | 1.6776 | 0.0 | 83.03 Neigh | 0.055356 | 0.055356 | 0.055356 | 0.0 | 2.74 Comm | 0.088629 | 0.088629 | 0.088629 | 0.0 | 4.39 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.05 Other | | 0.1977 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 69 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520359 -384.88968 -384.88968 -135.93809 161.82913 -49.179285 -520.46411 -384.88968 0 1520400 -384.89136 -384.89136 22.759958 23.862167 12.928139 31.489569 -384.89136 0 1520500 -384.89144 -384.89144 8.7713231 2.9298871 13.747085 9.6369977 -384.89144 0 1520600 -384.89144 -384.89144 0.76282216 0.64379169 1.9312943 -0.28661954 -384.89144 0 1520700 -384.89144 -384.89144 0.26025004 0.36389345 0.0516086 0.36524807 -384.89144 0 1520800 -384.89144 -384.89144 0.14014422 0.21097216 -0.12993571 0.33939621 -384.89144 0 1520900 -384.89144 -384.89144 0.036393515 0.053442642 0.065366009 -0.0096281072 -384.89144 0 1521000 -384.89144 -384.89144 0.047019392 0.098744213 0.055455142 -0.01314118 -384.89144 0 1521100 -384.89144 -384.89144 0.034726428 0.065888712 0.023726346 0.014564226 -384.89144 0 1521200 -384.89144 -384.89144 0.0049271751 0.0068223188 -0.00057998025 0.0085391867 -384.89144 0 1521300 -384.89144 -384.89144 0.0013120703 0.00045269582 0.0015964445 0.0018870704 -384.89144 0 1521400 -384.89144 -384.89144 0.00065153614 -6.2925147e-05 0.0012040701 0.00081346349 -384.89144 0 1521500 -384.89144 -384.89144 1.6344398e-06 4.4858504e-06 3.2888988e-06 -2.8714299e-06 -384.89144 0 1521600 -384.89144 -384.89144 -2.2714841e-09 6.9877353e-09 -7.7009474e-09 -6.1012402e-09 -384.89144 0 1521607 -384.89144 -384.89144 5.2806404e-09 5.4599185e-09 4.0893974e-09 6.2926054e-09 -384.89144 0 Loop time of 1.35963 on 1 procs for 1248 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 = -384.88967717 -384.891438729 -384.891438729 Force two-norm initial, final = 0.443854 8.44901e-12 Force max component initial, final = 0.401651 4.85702e-12 Final line search alpha, max atom move = 1 4.85702e-12 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1765 | 1.1765 | 1.1765 | 0.0 | 86.53 Neigh | 0.027456 | 0.027456 | 0.027456 | 0.0 | 2.02 Comm | 0.03798 | 0.03798 | 0.03798 | 0.0 | 2.79 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.02 Modify | 0.0012448 | 0.0012448 | 0.0012448 | 0.0 | 0.09 Other | | 0.1162 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521607 -384.93042 -384.93042 -127.84944 176.28867 -50.137445 -509.69954 -384.93042 0 1521700 -384.93206 -384.93206 52.028136 53.769611 75.136094 27.178705 -384.93206 0 1521800 -384.93207 -384.93207 0.74815794 0.5079614 1.2660063 0.4705061 -384.93207 0 1521900 -384.93207 -384.93207 0.01549346 -0.012366945 -0.21802868 0.276876 -384.93207 0 1521989 -384.93207 -384.93207 0.068325324 0.096519168 0.025462457 0.082994346 -384.93207 0 Loop time of 0.417404 on 1 procs for 382 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 = -384.930421181 -384.932067209 -384.932067209 Force two-norm initial, final = 0.437988 0.000100993 Force max component initial, final = 0.393275 7.44418e-05 Final line search alpha, max atom move = 1 7.44418e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34614 | 0.34614 | 0.34614 | 0.0 | 82.93 Neigh | 0.025289 | 0.025289 | 0.025289 | 0.0 | 6.06 Comm | 0.012037 | 0.012037 | 0.012037 | 0.0 | 2.88 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.09 Other | | 0.03353 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 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 : 1521989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521989 -384.96616 -384.96616 -107.90593 172.52351 -46.944621 -449.29668 -384.96616 0 1522000 -384.96715 -384.96715 159.35687 195.18361 45.621079 237.26593 -384.96715 0 1522100 -384.96744 -384.96744 -0.27866593 0.0055266073 2.2458456 -3.08737 -384.96744 0 1522200 -384.96744 -384.96744 0.13860048 -0.054477695 0.3663023 0.10397684 -384.96744 0 1522300 -384.96744 -384.96744 -0.054940539 -0.10349406 0.043162262 -0.10448982 -384.96744 0 1522400 -384.96744 -384.96744 0.047484967 0.1108613 0.05020102 -0.018607421 -384.96744 0 1522500 -384.96744 -384.96744 0.0072908622 0.017750552 -0.00034177393 0.0044638079 -384.96744 0 1522600 -384.96744 -384.96744 -0.00016657495 -0.00029440521 0.00021680542 -0.00042212504 -384.96744 0 1522669 -384.96744 -384.96744 7.6511106e-07 -8.5965788e-06 1.4866217e-05 -3.9743052e-06 -384.96744 0 Loop time of 0.730069 on 1 procs for 680 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 = -384.966161263 -384.967441884 -384.967441884 Force two-norm initial, final = 0.389769 1.90946e-08 Force max component initial, final = 0.346616 1.14678e-08 Final line search alpha, max atom move = 1 1.14678e-08 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61648 | 0.61648 | 0.61648 | 0.0 | 84.44 Neigh | 0.027386 | 0.027386 | 0.027386 | 0.0 | 3.75 Comm | 0.021612 | 0.021612 | 0.021612 | 0.0 | 2.96 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.09 Other | | 0.0638 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 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 : 1522669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522669 -384.99255 -384.99255 -75.727048 147.26051 -42.658513 -331.78314 -384.99255 0 1522700 -384.99318 -384.99318 18.446089 45.145093 8.8813762 1.3117972 -384.99318 0 1522800 -384.99323 -384.99323 1.3640761 -5.6421772 0.33611128 9.3982941 -384.99323 0 1522900 -384.99323 -384.99323 -0.26521436 -0.045033724 -0.65174302 -0.09886634 -384.99323 0 1523000 -384.99323 -384.99323 -0.39135759 -0.70715984 -0.36306648 -0.10384644 -384.99323 0 1523100 -384.99323 -384.99323 0.090210478 0.077087931 0.053121339 0.14042216 -384.99323 0 1523200 -384.99323 -384.99323 -5.1815995e-05 1.4631307e-05 -0.00021828356 4.8204268e-05 -384.99323 0 1523300 -384.99323 -384.99323 -2.3360013e-06 1.3939924e-06 -8.324941e-07 -7.5695022e-06 -384.99323 0 1523400 -384.99323 -384.99323 3.7819668e-08 2.251758e-07 2.7339951e-07 -3.8511631e-07 -384.99323 0 1523409 -384.99323 -384.99323 -5.4169937e-08 -1.1232268e-07 1.0332164e-08 -6.05193e-08 -384.99323 0 Loop time of 0.773176 on 1 procs for 740 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 = -384.992554338 -384.993229215 -384.993229215 Force two-norm initial, final = 0.293374 1.33889e-10 Force max component initial, final = 0.255923 8.66133e-11 Final line search alpha, max atom move = 1 8.66133e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65557 | 0.65557 | 0.65557 | 0.0 | 84.79 Neigh | 0.027797 | 0.027797 | 0.027797 | 0.0 | 3.60 Comm | 0.022506 | 0.022506 | 0.022506 | 0.0 | 2.91 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.09 Other | | 0.06649 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 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 : 1523409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523409 -385.00552 -385.00552 -35.224767 99.859676 -38.289045 -167.24493 -385.00552 0 1523500 -385.00569 -385.00569 -0.41713082 -2.2726283 -0.723473 1.7447088 -385.00569 0 1523600 -385.00569 -385.00569 -0.050924963 1.6846033 -0.95435995 -0.88301825 -385.00569 0 1523700 -385.00569 -385.00569 0.070039862 0.054629229 0.018944669 0.13654569 -385.00569 0 1523800 -385.00569 -385.00569 -0.016880745 0.046112168 -0.052500661 -0.044253741 -385.00569 0 1523900 -385.00569 -385.00569 -0.00065497136 -0.0014960184 0.0017039141 -0.0021728098 -385.00569 0 1524000 -385.00569 -385.00569 -4.5401839e-05 -5.6526723e-05 -3.377559e-05 -4.5903204e-05 -385.00569 0 1524100 -385.00569 -385.00569 -1.9509733e-05 -3.1692109e-05 -2.3382954e-05 -3.4541374e-06 -385.00569 0 1524155 -385.00569 -385.00569 3.284485e-06 3.6186592e-08 3.4010639e-06 6.4162045e-06 -385.00569 0 Loop time of 0.920061 on 1 procs for 746 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 = -385.005522433 -385.005690425 -385.005690425 Force two-norm initial, final = 0.15803 5.6142e-09 Force max component initial, final = 0.128994 4.94925e-09 Final line search alpha, max atom move = 1 4.94925e-09 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79787 | 0.79787 | 0.79787 | 0.0 | 86.72 Neigh | 0.026206 | 0.026206 | 0.026206 | 0.0 | 2.85 Comm | 0.023384 | 0.023384 | 0.023384 | 0.0 | 2.54 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.08 Other | | 0.07167 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 1524155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524155 -385.00274 -385.00274 16.439776 42.236722 -29.245275 36.327882 -385.00274 0 1524200 -385.00278 -385.00278 -1.8664555 1.2769722 -4.68689 -2.1894487 -385.00278 0 1524300 -385.00278 -385.00278 1.2203148 1.938606 0.35325666 1.3690819 -385.00278 0 1524400 -385.00278 -385.00278 0.060046672 0.51062854 -0.013186232 -0.31730229 -385.00278 0 1524500 -385.00278 -385.00278 -2.4457003e-05 -0.0015134372 -0.0023038317 0.003743898 -385.00278 0 1524600 -385.00278 -385.00278 7.249443e-06 5.8337606e-06 7.972956e-06 7.9416125e-06 -385.00278 0 1524651 -385.00278 -385.00278 -1.3577338e-06 -1.8254112e-06 -9.9447849e-07 -1.2533117e-06 -385.00278 0 Loop time of 0.501661 on 1 procs for 496 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 = -385.002744553 -385.002783022 -385.002783022 Force two-norm initial, final = 0.0535906 1.87475e-09 Force max component initial, final = 0.0325757 1.40784e-09 Final line search alpha, max atom move = 1 1.40784e-09 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43892 | 0.43892 | 0.43892 | 0.0 | 87.49 Neigh | 0.004364 | 0.004364 | 0.004364 | 0.0 | 0.87 Comm | 0.013977 | 0.013977 | 0.013977 | 0.0 | 2.79 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.10 Other | | 0.04383 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22474 ave 22474 max 22474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22474 Ave neighs/atom = 193.741 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 : 1524651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524651 -384.98433 -384.98433 70.611835 -18.072758 -15.612069 245.52033 -384.98433 0 1524700 -384.98475 -384.98475 -0.73144401 -0.46085617 1.18593 -2.9194058 -384.98475 0 1524800 -384.98476 -384.98476 -2.1264784 -2.08432 -1.9089098 -2.3862054 -384.98476 0 1524900 -384.98476 -384.98476 -0.93145374 -1.971864 -0.67755264 -0.14494459 -384.98476 0 1525000 -384.98476 -384.98476 -1.0276439 -1.9208777 0.45724635 -1.6193004 -384.98476 0 1525100 -384.98476 -384.98476 -1.0622693 -1.4214119 -0.97478576 -0.79061031 -384.98476 0 1525200 -384.98476 -384.98476 -0.038140284 0.034567707 -0.088938974 -0.060049587 -384.98476 0 1525300 -384.98476 -384.98476 0.036958604 0.10489686 0.0090213959 -0.0030424425 -384.98476 0 1525400 -384.98476 -384.98476 0.000154051 0.0014119304 -0.00013251865 -0.0008172588 -384.98476 0 1525500 -384.98476 -384.98476 -6.2276614e-06 -0.00022031317 6.888559e-05 0.0001327446 -384.98476 0 1525600 -384.98476 -384.98476 1.1646316e-06 5.7401627e-07 1.2125334e-06 1.707345e-06 -384.98476 0 1525647 -384.98476 -384.98476 2.8907536e-08 2.8556774e-08 3.5746377e-08 2.2419457e-08 -384.98476 0 Loop time of 1.32104 on 1 procs for 996 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 = -384.984330601 -384.984763902 -384.984763902 Force two-norm initial, final = 0.203498 4.87842e-11 Force max component initial, final = 0.189364 2.75727e-11 Final line search alpha, max atom move = 1 2.75727e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1862 | 1.1862 | 1.1862 | 0.0 | 89.79 Neigh | 0.015535 | 0.015535 | 0.015535 | 0.0 | 1.18 Comm | 0.029073 | 0.029073 | 0.029073 | 0.0 | 2.20 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.08 Other | | 0.08908 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 1525647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525647 -384.95281 -384.95281 112.82985 -79.13788 -4.0111109 421.63853 -384.95281 0 1525700 -384.95395 -384.95395 -13.125084 -7.6705732 -19.441384 -12.263297 -384.95395 0 1525800 -384.95397 -384.95397 -0.64246594 -1.0008701 -0.74109327 -0.18543443 -384.95397 0 1525900 -384.95397 -384.95397 1.3533494 1.3528759 1.3872313 1.3199409 -384.95397 0 1526000 -384.95397 -384.95397 -0.052591152 0.1936952 -0.69326571 0.34179705 -384.95397 0 1526100 -384.95397 -384.95397 0.0019633095 -0.0092977513 0.003784605 0.011403075 -384.95397 0 1526200 -384.95397 -384.95397 0.001805091 -0.00012777056 0.0071327454 -0.0015897019 -384.95397 0 1526300 -384.95397 -384.95397 0.00010762998 1.1161103e-05 0.00040988066 -9.8151816e-05 -384.95397 0 1526400 -384.95397 -384.95397 2.0863023e-08 4.4808358e-07 1.4140361e-06 -1.7995306e-06 -384.95397 0 1526453 -384.95397 -384.95397 7.5794745e-09 -6.7836561e-09 1.0209034e-08 1.9313046e-08 -384.95397 0 Loop time of 1.34199 on 1 procs for 806 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.952814154 -384.953972397 -384.953972397 Force two-norm initial, final = 0.350987 1.81738e-11 Force max component initial, final = 0.325221 1.48942e-11 Final line search alpha, max atom move = 1 1.48942e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1949 | 1.1949 | 1.1949 | 0.0 | 89.04 Neigh | 0.020338 | 0.020338 | 0.020338 | 0.0 | 1.52 Comm | 0.02588 | 0.02588 | 0.02588 | 0.0 | 1.93 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.07 Other | | 0.09982 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 Neighbor list builds = 37 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 : 1526453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526453 -384.91204 -384.91204 137.76251 -136.69558 3.140503 546.84261 -384.91204 0 1526500 -384.91384 -384.91384 7.7412695 12.460795 7.400525 3.3624887 -384.91384 0 1526600 -384.91389 -384.91389 -2.7326066 1.9343424 -2.3738749 -7.7582873 -384.91389 0 1526700 -384.9139 -384.9139 -0.25801298 -0.24498746 -0.22454175 -0.30450975 -384.9139 0 1526800 -384.9139 -384.9139 0.28153607 0.2027061 0.29659755 0.34530457 -384.9139 0 1526900 -384.9139 -384.9139 0.010838945 -0.040943368 -0.03646908 0.10992928 -384.9139 0 1527000 -384.9139 -384.9139 0.0083070746 0.010200526 0.00744554 0.007275158 -384.9139 0 1527100 -384.9139 -384.9139 7.7150074e-05 2.9602087e-05 -5.0041257e-05 0.00025188939 -384.9139 0 1527200 -384.9139 -384.9139 -1.6121606e-06 2.7924904e-06 -5.8319954e-06 -1.7969768e-06 -384.9139 0 1527300 -384.9139 -384.9139 3.6101852e-09 3.5021057e-09 -1.4261093e-08 2.1589543e-08 -384.9139 0 1527301 -384.9139 -384.9139 -1.0351321e-08 -9.5713355e-09 -1.1323322e-08 -1.0159304e-08 -384.9139 0 Loop time of 1.18468 on 1 procs for 848 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 = -384.912044477 -384.913896315 -384.913896315 Force two-norm initial, final = 0.460187 1.5625e-11 Force max component initial, final = 0.421846 8.73609e-12 Final line search alpha, max atom move = 1 8.73609e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0254 | 1.0254 | 1.0254 | 0.0 | 86.56 Neigh | 0.032578 | 0.032578 | 0.032578 | 0.0 | 2.75 Comm | 0.043648 | 0.043648 | 0.043648 | 0.0 | 3.68 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.08 Other | | 0.08196 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527301 -384.86588 -384.86588 148.54453 -177.80498 11.760392 611.67818 -384.86588 0 1527400 -384.86813 -384.86813 0.96317995 1.742758 1.5594689 -0.41268706 -384.86813 0 1527500 -384.86813 -384.86813 0.45454908 -0.022329486 0.99507399 0.39090273 -384.86813 0 1527600 -384.86813 -384.86813 0.39879799 0.47694232 -0.0031460803 0.72259772 -384.86813 0 1527700 -384.86813 -384.86813 0.29413955 0.35610147 0.58902001 -0.062702831 -384.86813 0 1527800 -384.86813 -384.86813 0.0080094124 0.0098630418 0.013797759 0.00036743659 -384.86813 0 1527900 -384.86813 -384.86813 0.0033391664 0.00094813054 0.0027476478 0.0063217209 -384.86813 0 1528000 -384.86813 -384.86813 0.00077256513 0.0012437979 -0.00050688495 0.0015807825 -384.86813 0 1528100 -384.86813 -384.86813 -3.7967159e-06 -6.5972193e-06 -3.2070384e-06 -1.5858899e-06 -384.86813 0 1528200 -384.86813 -384.86813 1.7637713e-08 -1.3774404e-07 1.4370715e-07 4.6950033e-08 -384.86813 0 1528231 -384.86813 -384.86813 2.8688213e-09 4.0275381e-09 2.933031e-09 1.6458947e-09 -384.86813 0 Loop time of 1.1585 on 1 procs for 930 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 = -384.865881923 -384.868133415 -384.868133415 Force two-norm initial, final = 0.519805 5.59915e-12 Force max component initial, final = 0.471929 3.10867e-12 Final line search alpha, max atom move = 1 3.10867e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99697 | 0.99697 | 0.99697 | 0.0 | 86.06 Neigh | 0.024568 | 0.024568 | 0.024568 | 0.0 | 2.12 Comm | 0.031365 | 0.031365 | 0.031365 | 0.0 | 2.71 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.09 Other | | 0.1044 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 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 : 1528231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528231 -384.81784 -384.81784 150.37397 -194.42806 17.507895 628.04206 -384.81784 0 1528300 -384.82016 -384.82016 5.9288072 32.188278 -8.1862117 -6.2156447 -384.82016 0 1528400 -384.82019 -384.82019 -3.4493702 -7.2434138 -7.9902935 4.8855967 -384.82019 0 1528500 -384.82019 -384.82019 -2.8768239 -5.068371 -5.1675637 1.6054629 -384.82019 0 1528600 -384.8202 -384.8202 -1.5223404 -0.52225325 0.3208014 -4.3655692 -384.8202 0 1528700 -384.8202 -384.8202 -0.70467129 -0.89321625 -0.049596298 -1.1712013 -384.8202 0 1528800 -384.8202 -384.8202 -0.088708337 -0.24782832 -0.029389474 0.011092778 -384.8202 0 1528900 -384.8202 -384.8202 -0.18603057 -0.51420641 -0.15346819 0.10958289 -384.8202 0 1529000 -384.8202 -384.8202 -0.06423089 -0.10031055 0.0012831051 -0.093665228 -384.8202 0 1529100 -384.8202 -384.8202 -0.13527475 -0.015318094 -0.20146692 -0.18903924 -384.8202 0 1529200 -384.8202 -384.8202 -0.11269852 -0.22995777 -0.04960719 -0.058530606 -384.8202 0 1529300 -384.8202 -384.8202 -0.083935138 -0.085671083 -0.13013993 -0.035994407 -384.8202 0 1529371 -384.8202 -384.8202 0.0027518282 -0.00045771543 0.0057769989 0.0029362012 -384.8202 0 Loop time of 1.48391 on 1 procs for 1140 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 = -384.817836653 -384.820196267 -384.820196267 Force two-norm initial, final = 0.536605 1.16611e-05 Force max component initial, final = 0.484632 4.45838e-06 Final line search alpha, max atom move = 1 4.45838e-06 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2127 | 1.2127 | 1.2127 | 0.0 | 81.73 Neigh | 0.091098 | 0.091098 | 0.091098 | 0.0 | 6.14 Comm | 0.041757 | 0.041757 | 0.041757 | 0.0 | 2.81 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.0012929 | 0.0012929 | 0.0012929 | 0.0 | 0.09 Other | | 0.1368 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 144 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529371 -384.7711 -384.7711 161.72599 -168.93934 27.517579 626.59973 -384.7711 0 1529400 -384.77318 -384.77318 -45.136289 -78.652899 -44.819288 -11.936679 -384.77318 0 1529500 -384.77332 -384.77332 9.1145587 9.5377501 11.287289 6.5186373 -384.77332 0 1529600 -384.77332 -384.77332 2.1129325 3.8496532 3.9200897 -1.4309452 -384.77332 0 1529700 -384.77332 -384.77332 2.2450081 3.3553339 3.3678438 0.011846726 -384.77332 0 1529800 -384.77332 -384.77332 1.6351685 1.5592264 1.9066291 1.4396501 -384.77332 0 1529900 -384.77332 -384.77332 0.11088203 0.044325804 0.1017123 0.18660799 -384.77332 0 1529978 -384.77332 -384.77332 0.024837904 0.060544581 -0.026968883 0.040938013 -384.77332 0 Loop time of 0.867474 on 1 procs for 607 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 = -384.771096968 -384.773324208 -384.773324208 Force two-norm initial, final = 0.529497 9.17903e-05 Force max component initial, final = 0.483597 4.67456e-05 Final line search alpha, max atom move = 1 4.67456e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72141 | 0.72141 | 0.72141 | 0.0 | 83.16 Neigh | 0.059488 | 0.059488 | 0.059488 | 0.0 | 6.86 Comm | 0.023275 | 0.023275 | 0.023275 | 0.0 | 2.68 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.07 Other | | 0.06258 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529978 -384.72843 -384.72843 173.20239 -113.19082 30.402525 602.39547 -384.72843 0 1530000 -384.73023 -384.73023 -24.225027 -25.389503 -21.355656 -25.929924 -384.73023 0 1530100 -384.7304 -384.7304 -5.2159192 -9.2270545 -9.1093489 2.6886459 -384.7304 0 1530200 -384.7304 -384.7304 -3.5611109 -5.7174271 -5.4766321 0.5107265 -384.7304 0 1530300 -384.73041 -384.73041 -0.88598232 -1.2890629 -1.2201404 -0.14874371 -384.73041 0 1530400 -384.73041 -384.73041 0.61536832 0.81727065 0.62652386 0.40231044 -384.73041 0 1530500 -384.73041 -384.73041 -0.06361145 -0.076309736 -0.089700562 -0.024824052 -384.73041 0 1530531 -384.73041 -384.73041 0.026935214 0.045795991 -0.0093355276 0.044345179 -384.73041 0 Loop time of 0.732242 on 1 procs for 553 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 = -384.728426076 -384.73040543 -384.73040543 Force two-norm initial, final = 0.499537 5.09201e-05 Force max component initial, final = 0.465 3.53632e-05 Final line search alpha, max atom move = 1 3.53632e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62545 | 0.62545 | 0.62545 | 0.0 | 85.42 Neigh | 0.026329 | 0.026329 | 0.026329 | 0.0 | 3.60 Comm | 0.018266 | 0.018266 | 0.018266 | 0.0 | 2.49 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.08 Other | | 0.06149 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 49 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 : 1530531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530531 -384.69192 -384.69192 181.42614 -45.953958 31.212826 559.01955 -384.69192 0 1530600 -384.69347 -384.69347 1.4416361 -21.372434 14.555414 11.141928 -384.69347 0 1530700 -384.6935 -384.6935 0.34236659 0.065393239 0.25231009 0.70939643 -384.6935 0 1530800 -384.6935 -384.6935 -0.45670322 0.18231447 -0.4641593 -1.0882648 -384.6935 0 1530900 -384.6935 -384.6935 0.11856141 0.22816037 -0.11452708 0.24205093 -384.6935 0 1531000 -384.6935 -384.6935 0.010723454 0.0044084831 0.026474 0.0012878783 -384.6935 0 1531100 -384.6935 -384.6935 0.010652022 0.016359931 0.01020776 0.0053883748 -384.6935 0 1531200 -384.6935 -384.6935 0.0029958593 0.0045187421 0.000968685 0.0035001509 -384.6935 0 1531219 -384.6935 -384.6935 -0.0068545915 -1.0340533e-06 -0.010715861 -0.0098468794 -384.6935 0 Loop time of 0.775884 on 1 procs for 688 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 = -384.691919821 -384.693496911 -384.693496911 Force two-norm initial, final = 0.455888 1.56972e-05 Force max component initial, final = 0.431603 8.2752e-06 Final line search alpha, max atom move = 1 8.2752e-06 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65472 | 0.65472 | 0.65472 | 0.0 | 84.38 Neigh | 0.029753 | 0.029753 | 0.029753 | 0.0 | 3.83 Comm | 0.022712 | 0.022712 | 0.022712 | 0.0 | 2.93 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.09 Other | | 0.06787 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 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 : 1531219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531219 -384.66271 -384.66271 160.95755 -11.30588 21.893319 472.2852 -384.66271 0 1531300 -384.66382 -384.66382 -7.3316871 -13.00811 -13.190718 4.2037664 -384.66382 0 1531400 -384.66382 -384.66382 -7.2045122 -11.348126 -11.444795 1.1793846 -384.66382 0 1531500 -384.66382 -384.66382 -2.9339998 -3.8576929 -3.8756865 -1.0686201 -384.66382 0 1531600 -384.66382 -384.66382 -0.10705848 -0.094733069 -0.13156917 -0.094873203 -384.66382 0 1531700 -384.66383 -384.66383 -0.075960427 -0.04397619 -0.06701385 -0.11689124 -384.66383 0 1531800 -384.66383 -384.66383 -0.028373969 -0.0087297802 0.022558755 -0.09895088 -384.66383 0 1531900 -384.66383 -384.66383 0.0052400014 0.006673252 0.020343686 -0.011296934 -384.66383 0 1532000 -384.66383 -384.66383 -0.0082828059 -0.0098090798 -0.0075669258 -0.0074724121 -384.66383 0 1532011 -384.66383 -384.66383 0.0029839916 0.003195374 0.0030770434 0.0026795573 -384.66383 0 Loop time of 1.15116 on 1 procs for 792 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 = -384.662709535 -384.663825038 -384.663825038 Force two-norm initial, final = 0.382403 4.11186e-06 Force max component initial, final = 0.364712 2.46814e-06 Final line search alpha, max atom move = 1 2.46814e-06 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95778 | 0.95778 | 0.95778 | 0.0 | 83.20 Neigh | 0.038761 | 0.038761 | 0.038761 | 0.0 | 3.37 Comm | 0.027472 | 0.027472 | 0.027472 | 0.0 | 2.39 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.07 Other | | 0.1261 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 66 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 : 1532011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532011 -384.64129 -384.64129 121.76166 -16.666638 12.264428 369.68718 -384.64129 0 1532100 -384.6419 -384.6419 3.9549657 6.9379281 6.8391337 -1.9121646 -384.6419 0 1532200 -384.64191 -384.64191 3.6312897 5.4505791 5.3960537 0.047236188 -384.64191 0 1532300 -384.64191 -384.64191 0.9433692 1.3900221 1.3620859 0.077999586 -384.64191 0 1532400 -384.64191 -384.64191 -0.34513893 -1.0569103 -0.71230317 0.73379663 -384.64191 0 1532500 -384.64191 -384.64191 -0.06613926 -0.092232918 -0.066593709 -0.039591152 -384.64191 0 1532600 -384.64191 -384.64191 0.00041183455 -0.0013580828 0.0089112273 -0.0063176408 -384.64191 0 1532700 -384.64191 -384.64191 0.00036064177 0.00057104765 0.00034699787 0.00016387978 -384.64191 0 1532705 -384.64191 -384.64191 -1.2311652e-05 -9.8717919e-06 -1.258027e-06 -2.5805138e-05 -384.64191 0 Loop time of 0.857388 on 1 procs for 694 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 = -384.641293166 -384.641913018 -384.641913018 Force two-norm initial, final = 0.297916 5.1111e-08 Force max component initial, final = 0.28554 1.99302e-08 Final line search alpha, max atom move = 1 1.99302e-08 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6997 | 0.6997 | 0.6997 | 0.0 | 81.61 Neigh | 0.047519 | 0.047519 | 0.047519 | 0.0 | 5.54 Comm | 0.02953 | 0.02953 | 0.02953 | 0.0 | 3.44 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.09 Other | | 0.07972 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532705 -384.62778 -384.62778 76.075513 -28.220491 5.2649069 251.18212 -384.62778 0 1532800 -384.62803 -384.62803 3.8390133 1.4659831 1.2889736 8.7620832 -384.62803 0 1532900 -384.62804 -384.62804 -0.38676934 -0.72959259 -0.11450741 -0.31620802 -384.62804 0 1533000 -384.62804 -384.62804 -0.58102017 -0.83130736 -0.41001419 -0.50173896 -384.62804 0 1533100 -384.62804 -384.62804 -0.023340984 -0.089163571 0.05747066 -0.038330041 -384.62804 0 1533200 -384.62804 -384.62804 -0.046593619 -0.02312233 -0.079507435 -0.037151093 -384.62804 0 1533300 -384.62804 -384.62804 -0.0018297595 -0.00083263263 -0.0024899111 -0.0021667348 -384.62804 0 1533400 -384.62804 -384.62804 -0.0020051064 -0.0031130765 0.00024166949 -0.0031439121 -384.62804 0 1533500 -384.62804 -384.62804 -2.9560069e-07 -1.680159e-07 -2.4089778e-07 -4.7788841e-07 -384.62804 0 1533600 -384.62804 -384.62804 -3.1409495e-08 -1.2616542e-08 -1.0464103e-07 2.3029086e-08 -384.62804 0 1533651 -384.62804 -384.62804 -6.4404232e-09 -1.2882059e-08 -6.7873467e-09 3.4813666e-10 -384.62804 0 Loop time of 1.3547 on 1 procs for 946 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.627781677 -384.628036371 -384.628036371 Force two-norm initial, final = 0.20176 1.16635e-11 Force max component initial, final = 0.194035 9.95251e-12 Final line search alpha, max atom move = 1 9.95251e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1428 | 1.1428 | 1.1428 | 0.0 | 84.36 Neigh | 0.031547 | 0.031547 | 0.031547 | 0.0 | 2.33 Comm | 0.030495 | 0.030495 | 0.030495 | 0.0 | 2.25 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.07 Other | | 0.1486 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 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 : 1533651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533651 -384.62239 -384.62239 48.119807 -2.9635581 4.7197445 142.60323 -384.62239 0 1533700 -384.62246 -384.62246 -4.3582632 -5.4276213 -3.0903562 -4.556812 -384.62246 0 1533800 -384.62246 -384.62246 0.18765046 0.33058479 1.0868751 -0.85450852 -384.62246 0 1533900 -384.62246 -384.62246 0.10654779 0.032181862 0.15072942 0.13673208 -384.62246 0 1534000 -384.62246 -384.62246 0.15686214 -0.038962091 0.25601206 0.25353646 -384.62246 0 1534100 -384.62246 -384.62246 0.024439745 0.053821832 0.023624119 -0.0041267175 -384.62246 0 1534200 -384.62246 -384.62246 0.030992388 0.031835409 0.016350577 0.044791178 -384.62246 0 1534300 -384.62246 -384.62246 0.0069739343 0.017347194 0.0044340559 -0.0008594473 -384.62246 0 1534400 -384.62246 -384.62246 0.00078229776 0.013944671 0.0033515351 -0.014949313 -384.62246 0 1534434 -384.62246 -384.62246 0.00058986761 0.0022444043 -0.0033184682 0.0028436667 -384.62246 0 Loop time of 0.793098 on 1 procs for 783 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 = -384.622394179 -384.622461785 -384.622461785 Force two-norm initial, final = 0.112498 3.97519e-06 Force max component initial, final = 0.110169 2.56389e-06 Final line search alpha, max atom move = 1 2.56389e-06 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68445 | 0.68445 | 0.68445 | 0.0 | 86.30 Neigh | 0.015405 | 0.015405 | 0.015405 | 0.0 | 1.94 Comm | 0.023001 | 0.023001 | 0.023001 | 0.0 | 2.90 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.09 Other | | 0.06937 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 32 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 : 1534434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534434 -384.62525 -384.62525 28.969688 46.543132 8.5974131 31.768518 -384.62525 0 1534500 -384.62526 -384.62526 -0.33163386 -0.17432696 -0.3841001 -0.43647453 -384.62526 0 1534600 -384.62526 -384.62526 0.065807533 0.15596957 -0.045685238 0.087138269 -384.62526 0 1534700 -384.62526 -384.62526 0.063445515 0.0090693247 0.082746899 0.098520323 -384.62526 0 1534800 -384.62526 -384.62526 3.7679043e-05 0.003914492 -0.0041758944 0.00037443954 -384.62526 0 1534900 -384.62526 -384.62526 -0.0017136713 -0.0025368732 0.00042017424 -0.003024315 -384.62526 0 1535000 -384.62526 -384.62526 -1.4441461e-06 -7.4586201e-07 3.836856e-05 -4.1955136e-05 -384.62526 0 1535100 -384.62526 -384.62526 8.7112899e-07 1.1312439e-06 8.3639183e-07 6.4575126e-07 -384.62526 0 1535200 -384.62526 -384.62526 -1.1530595e-07 8.0497749e-08 -3.2702414e-07 -9.9391453e-08 -384.62526 0 1535251 -384.62526 -384.62526 1.3247397e-09 3.5830973e-10 1.1182714e-09 2.4976379e-09 -384.62526 0 Loop time of 0.939242 on 1 procs for 817 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 = -384.62525037 -384.62526273 -384.62526273 Force two-norm initial, final = 0.0457299 2.49731e-12 Force max component initial, final = 0.0359593 1.9297e-12 Final line search alpha, max atom move = 1 1.9297e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83478 | 0.83478 | 0.83478 | 0.0 | 88.88 Neigh | 0.0046411 | 0.0046411 | 0.0046411 | 0.0 | 0.49 Comm | 0.023699 | 0.023699 | 0.023699 | 0.0 | 2.52 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.09 Other | | 0.07515 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535251 -384.63613 -384.63613 -6.7720235 64.497285 8.6602248 -93.47358 -384.63613 0 1535300 -384.63623 -384.63623 -1.3142151 4.5801976 1.0476149 -9.5704578 -384.63623 0 1535400 -384.63623 -384.63623 -2.0952111 -0.42728463 -0.55046588 -5.3078829 -384.63623 0 1535500 -384.63623 -384.63623 -0.60805107 0.086540422 0.11069798 -2.0213916 -384.63623 0 1535600 -384.63623 -384.63623 -0.038621397 -0.07266455 -0.07078832 0.027588679 -384.63623 0 1535700 -384.63623 -384.63623 -0.0068100232 -0.043320111 0.042692223 -0.019802181 -384.63623 0 1535707 -384.63623 -384.63623 -0.032480607 -0.027313988 -0.034816403 -0.035311429 -384.63623 0 Loop time of 0.600455 on 1 procs for 456 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.636125285 -384.636232475 -384.636232475 Force two-norm initial, final = 0.0955841 5.6924e-05 Force max component initial, final = 0.0722196 2.72834e-05 Final line search alpha, max atom move = 1 2.72834e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51612 | 0.51612 | 0.51612 | 0.0 | 85.96 Neigh | 0.015861 | 0.015861 | 0.015861 | 0.0 | 2.64 Comm | 0.014235 | 0.014235 | 0.014235 | 0.0 | 2.37 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.08 Other | | 0.05369 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 32 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 : 1535707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535707 -384.6547 -384.6547 -67.250559 35.70258 1.3529391 -238.8072 -384.6547 0 1535800 -384.65509 -384.65509 -10.643985 -4.8853298 -3.9879456 -23.05868 -384.65509 0 1535900 -384.6551 -384.6551 -3.3527679 -1.0255194 -0.55916174 -8.4736224 -384.6551 0 1536000 -384.6551 -384.6551 -0.40796248 0.027889413 0.079394722 -1.3311716 -384.6551 0 1536100 -384.6551 -384.6551 -0.091157189 -0.081486861 -0.14125654 -0.050728162 -384.6551 0 1536200 -384.6551 -384.6551 0.052465639 -0.011980704 0.1294246 0.039953016 -384.6551 0 1536300 -384.6551 -384.6551 0.062592909 -0.076024757 0.16220265 0.10160083 -384.6551 0 1536400 -384.6551 -384.6551 0.057222896 0.093089899 -0.032428357 0.11100715 -384.6551 0 1536500 -384.6551 -384.6551 0.025602015 0.010478431 0.03516949 0.031158123 -384.6551 0 1536600 -384.6551 -384.6551 -0.00036949369 -0.0016278475 -0.001678152 0.0021975184 -384.6551 0 1536700 -384.6551 -384.6551 -2.7083155e-05 -3.537705e-05 -2.4201134e-05 -2.1671281e-05 -384.6551 0 1536800 -384.6551 -384.6551 -3.428747e-07 -3.1444769e-07 -4.5103642e-07 -2.6314e-07 -384.6551 0 1536868 -384.6551 -384.6551 2.2315082e-08 2.2984716e-08 1.1907754e-08 3.2052776e-08 -384.6551 0 Loop time of 1.38589 on 1 procs for 1161 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.654703353 -384.655099293 -384.655099293 Force two-norm initial, final = 0.198596 3.58533e-11 Force max component initial, final = 0.184502 2.47652e-11 Final line search alpha, max atom move = 1 2.47652e-11 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1299 | 1.1299 | 1.1299 | 0.0 | 81.53 Neigh | 0.10602 | 0.10602 | 0.10602 | 0.0 | 7.65 Comm | 0.036497 | 0.036497 | 0.036497 | 0.0 | 2.63 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.0011816 | 0.0011816 | 0.0011816 | 0.0 | 0.09 Other | | 0.1121 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 94 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536868 -384.68087 -384.68087 -131.10948 5.254716 -12.460432 -386.12274 -384.68087 0 1536900 -384.68168 -384.68168 4.7615943 12.912005 4.1192759 -2.7464979 -384.68168 0 1537000 -384.68173 -384.68173 -1.3347764 -1.7516239 0.64499577 -2.8977011 -384.68173 0 1537100 -384.68173 -384.68173 0.22931863 0.77715448 -0.58375673 0.49455813 -384.68173 0 1537200 -384.68173 -384.68173 0.0024422821 0.0075505319 -0.071937828 0.071714142 -384.68173 0 1537277 -384.68173 -384.68173 -0.0036446487 -0.034070756 0.094717928 -0.071581118 -384.68173 0 Loop time of 0.464564 on 1 procs for 409 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 = -384.680868712 -384.681732604 -384.681732604 Force two-norm initial, final = 0.314276 9.6602e-05 Force max component initial, final = 0.298291 7.31584e-05 Final line search alpha, max atom move = 1 7.31584e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37122 | 0.37122 | 0.37122 | 0.0 | 79.91 Neigh | 0.034445 | 0.034445 | 0.034445 | 0.0 | 7.41 Comm | 0.014384 | 0.014384 | 0.014384 | 0.0 | 3.10 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.09 Other | | 0.04399 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537277 -384.71458 -384.71458 -163.91388 22.628057 -18.833687 -495.536 -384.71458 0 1537300 -384.71586 -384.71586 -4.1673088 -0.69102347 -25.634118 13.823215 -384.71586 0 1537400 -384.71601 -384.71601 1.2804829 -1.3778637 0.4066632 4.812649 -384.71601 0 1537500 -384.71601 -384.71601 0.2217506 0.50506189 0.25528817 -0.095098271 -384.71601 0 1537600 -384.71601 -384.71601 0.033291546 0.041108085 -0.065310797 0.12407735 -384.71601 0 1537700 -384.71601 -384.71601 -0.059995788 -0.056997605 -0.09574113 -0.027248628 -384.71601 0 1537800 -384.71601 -384.71601 0.010509359 0.011194962 0.016186421 0.0041466931 -384.71601 0 1537900 -384.71601 -384.71601 0.00073097487 0.0019430644 -0.00071830965 0.00096816986 -384.71601 0 1538000 -384.71601 -384.71601 0.0012311582 0.0018698129 0.0002348898 0.0015887717 -384.71601 0 1538043 -384.71601 -384.71601 -1.1261776e-07 -7.7824602e-08 -2.9735052e-07 3.7321831e-08 -384.71601 0 Loop time of 0.993186 on 1 procs for 766 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 = -384.714577739 -384.716012824 -384.716012824 Force two-norm initial, final = 0.402589 5.29815e-09 Force max component initial, final = 0.382756 1.51213e-09 Final line search alpha, max atom move = 1 1.51213e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78649 | 0.78649 | 0.78649 | 0.0 | 79.19 Neigh | 0.045417 | 0.045417 | 0.045417 | 0.0 | 4.57 Comm | 0.048051 | 0.048051 | 0.048051 | 0.0 | 4.84 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.08 Other | | 0.1123 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538043 -384.75532 -384.75532 -172.80503 73.084438 -21.923256 -569.57628 -384.75532 0 1538100 -384.75715 -384.75715 -55.812182 -65.361216 -72.641079 -29.434251 -384.75715 0 1538200 -384.75721 -384.75721 -6.7509482 -12.195036 -13.029857 4.9720481 -384.75721 0 1538300 -384.75722 -384.75722 -2.8056733 -4.6488602 -4.8521878 1.0840282 -384.75722 0 1538400 -384.75722 -384.75722 -0.21339365 -0.3619533 -0.18629149 -0.091936164 -384.75722 0 1538500 -384.75722 -384.75722 -0.36926407 -1.0580562 -0.10045648 0.050720438 -384.75722 0 1538600 -384.75722 -384.75722 -0.10476547 -0.065817171 -0.2696594 0.02118015 -384.75722 0 1538700 -384.75722 -384.75722 0.018273924 0.054862098 -0.0071543522 0.0071140255 -384.75722 0 1538800 -384.75722 -384.75722 0.034910566 0.033799279 0.027493005 0.043439415 -384.75722 0 1538826 -384.75722 -384.75722 6.5160332e-05 -0.00050554244 -0.00024572216 0.0009467456 -384.75722 0 Loop time of 1.04552 on 1 procs for 783 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 = -384.755323949 -384.757220593 -384.757220593 Force two-norm initial, final = 0.465722 2.93312e-06 Force max component initial, final = 0.439849 7.31215e-07 Final line search alpha, max atom move = 1 7.31215e-07 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77739 | 0.77739 | 0.77739 | 0.0 | 74.35 Neigh | 0.1368 | 0.1368 | 0.1368 | 0.0 | 13.08 Comm | 0.046401 | 0.046401 | 0.046401 | 0.0 | 4.44 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.07 Other | | 0.08401 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 216 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538826 -384.80145 -384.80145 -170.69749 123.55384 -22.236415 -613.40991 -384.80145 0 1538900 -384.80364 -384.80364 32.389956 16.658278 41.889048 38.62254 -384.80364 0 1539000 -384.80367 -384.80367 -8.6633496 -6.3176666 -5.6994957 -13.972887 -384.80367 0 1539100 -384.80368 -384.80368 -3.5307611 -1.8310598 -1.8010895 -6.960134 -384.80368 0 1539200 -384.80368 -384.80368 1.0363469 0.58671632 2.1315517 0.39077271 -384.80368 0 1539300 -384.80368 -384.80368 0.42365248 0.64277057 0.52366952 0.10451734 -384.80368 0 1539400 -384.80368 -384.80368 0.17838793 0.24546923 0.21779495 0.071899609 -384.80368 0 1539500 -384.80368 -384.80368 -0.012784602 -0.039233041 0.0075355714 -0.006656336 -384.80368 0 1539600 -384.80368 -384.80368 -0.069541285 -0.15221861 -0.05174339 -0.0046618547 -384.80368 0 1539700 -384.80368 -384.80368 -0.010228516 -0.026069318 0.0039671487 -0.0085833782 -384.80368 0 1539800 -384.80368 -384.80368 -0.046510231 -0.08210721 -0.084963511 0.027540029 -384.80368 0 1539900 -384.80368 -384.80368 -0.01297151 -0.01375756 -0.013287575 -0.011869395 -384.80368 0 1540000 -384.80368 -384.80368 -0.00056574124 -0.0022846827 -0.0021777623 0.0027652212 -384.80368 0 1540100 -384.80368 -384.80368 -0.0018605908 -0.0011129163 -0.0028582586 -0.0016105975 -384.80368 0 1540200 -384.80368 -384.80368 -0.0018084239 -0.0036772936 0.00059031083 -0.0023382888 -384.80368 0 1540300 -384.80368 -384.80368 -2.3211208e-05 -1.6922887e-05 -3.1233786e-05 -2.1476951e-05 -384.80368 0 1540400 -384.80368 -384.80368 -2.5146367e-08 2.9870983e-09 -5.1035655e-08 -2.7390546e-08 -384.80368 0 1540426 -384.80368 -384.80368 7.8177218e-09 1.1077617e-08 5.940617e-09 6.434931e-09 -384.80368 0 Loop time of 2.3186 on 1 procs for 1600 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 = -384.801452735 -384.803678498 -384.803678498 Force two-norm initial, final = 0.507262 1.35402e-11 Force max component initial, final = 0.473598 8.54929e-12 Final line search alpha, max atom move = 1 8.54929e-12 Iterations, force evaluations = 1600 3200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9339 | 1.9339 | 1.9339 | 0.0 | 83.41 Neigh | 0.14342 | 0.14342 | 0.14342 | 0.0 | 6.19 Comm | 0.057153 | 0.057153 | 0.057153 | 0.0 | 2.47 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.02 Modify | 0.0017781 | 0.0017781 | 0.0017781 | 0.0 | 0.08 Other | | 0.182 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 168 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540426 -384.85047 -384.85047 -163.07492 154.67689 -18.705746 -625.1959 -384.85047 0 1540500 -384.85278 -384.85278 -55.060586 -32.692585 -45.642229 -86.846943 -384.85278 0 1540600 -384.85283 -384.85283 -0.13378381 0.56319742 -1.3055165 0.34096761 -384.85283 0 1540700 -384.85283 -384.85283 0.92988104 0.99863301 2.0969441 -0.305934 -384.85283 0 1540800 -384.85283 -384.85283 0.57751927 0.34471557 0.66255659 0.72528565 -384.85283 0 1540900 -384.85284 -384.85284 0.1654554 0.10725556 0.31828649 0.070824152 -384.85284 0 1541000 -384.85284 -384.85284 0.13956678 0.13802237 0.058969245 0.22170872 -384.85284 0 1541100 -384.85284 -384.85284 0.075236781 0.042616685 0.060022703 0.12307095 -384.85284 0 1541200 -384.85284 -384.85284 0.017281791 0.0052220012 0.04721224 -0.0005888683 -384.85284 0 1541300 -384.85284 -384.85284 0.0014357189 -0.0011520058 0.002207148 0.0032520145 -384.85284 0 1541400 -384.85284 -384.85284 0.00010343585 3.5129866e-05 0.00012182882 0.00015334887 -384.85284 0 1541500 -384.85284 -384.85284 4.6631171e-08 -2.5033748e-06 -4.185634e-06 6.8289023e-06 -384.85284 0 1541600 -384.85284 -384.85284 -1.5064494e-08 -2.1663963e-08 2.3070085e-09 -2.5836528e-08 -384.85284 0 1541610 -384.85284 -384.85284 -1.3310218e-10 1.3954327e-08 4.504722e-09 -1.8858356e-08 -384.85284 0 Loop time of 1.46689 on 1 procs for 1184 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.85046582 -384.852835097 -384.852835097 Force two-norm initial, final = 0.521828 1.85041e-11 Force max component initial, final = 0.482592 1.45601e-11 Final line search alpha, max atom move = 1 1.45601e-11 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2114 | 1.2114 | 1.2114 | 0.0 | 82.59 Neigh | 0.075625 | 0.075625 | 0.075625 | 0.0 | 5.16 Comm | 0.042441 | 0.042441 | 0.042441 | 0.0 | 2.89 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.02 Modify | 0.0013287 | 0.0013287 | 0.0013287 | 0.0 | 0.09 Other | | 0.1358 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 126 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541610 -384.89909 -384.89909 -161.7957 154.93554 -18.778903 -621.54372 -384.89909 0 1541700 -384.90142 -384.90142 -27.116755 -25.857863 -36.370725 -19.121677 -384.90142 0 1541800 -384.90146 -384.90146 5.9919313 4.9470066 5.2367865 7.7920009 -384.90146 0 1541900 -384.90146 -384.90146 -0.1719924 0.22880123 -0.042647347 -0.70213109 -384.90146 0 1542000 -384.90146 -384.90146 -0.010611517 -0.14191923 0.36935657 -0.2592719 -384.90146 0 1542100 -384.90146 -384.90146 -0.018660741 -0.018984409 0.0084683637 -0.045466178 -384.90146 0 1542200 -384.90146 -384.90146 -0.0016482465 0.0031539699 -0.018264303 0.010165594 -384.90146 0 1542300 -384.90146 -384.90146 0.0004944219 0.00075796654 0.00069051378 3.4785381e-05 -384.90146 0 1542364 -384.90146 -384.90146 -6.9350385e-07 4.5149629e-06 -2.3800167e-06 -4.2154578e-06 -384.90146 0 Loop time of 0.873524 on 1 procs for 754 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 = -384.899086185 -384.901460952 -384.901460952 Force two-norm initial, final = 0.518637 9.8959e-09 Force max component initial, final = 0.479681 3.48287e-09 Final line search alpha, max atom move = 1 3.48287e-09 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72414 | 0.72414 | 0.72414 | 0.0 | 82.90 Neigh | 0.044078 | 0.044078 | 0.044078 | 0.0 | 5.05 Comm | 0.026902 | 0.026902 | 0.026902 | 0.0 | 3.08 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.09 Other | | 0.07751 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542364 -384.94389 -384.94389 -158.82672 127.95909 -23.704663 -580.7346 -384.94389 0 1542400 -384.94579 -384.94579 14.920816 44.965892 -66.20503 66.001586 -384.94579 0 1542500 -384.9459 -384.9459 -5.8617063 -7.028446 7.8144247 -18.371098 -384.9459 0 1542600 -384.94591 -384.94591 2.6402588 2.3577077 1.5153585 4.0477102 -384.94591 0 1542700 -384.94591 -384.94591 -0.24422664 0.26580929 -0.3533229 -0.6451663 -384.94591 0 1542800 -384.94591 -384.94591 0.21302849 0.31145321 0.24453722 0.08309503 -384.94591 0 1542900 -384.94591 -384.94591 -0.076686621 -0.25689006 -0.10497686 0.13180705 -384.94591 0 1543000 -384.94591 -384.94591 -0.0011268237 0.045457629 -0.025355178 -0.023482922 -384.94591 0 1543100 -384.94591 -384.94591 0.00029454362 -4.7221121e-05 0.00041249198 0.00051836001 -384.94591 0 1543200 -384.94591 -384.94591 0.00015302027 8.8536403e-05 0.00027663384 9.3890572e-05 -384.94591 0 1543300 -384.94591 -384.94591 4.3055676e-08 1.8686447e-07 9.065686e-08 -1.483543e-07 -384.94591 0 1543400 -384.94591 -384.94591 9.677318e-09 1.309778e-08 5.7046766e-09 1.0229498e-08 -384.94591 0 1543426 -384.94591 -384.94591 -6.3175833e-09 -7.3392962e-09 -2.0677678e-09 -9.5456859e-09 -384.94591 0 Loop time of 1.32656 on 1 procs for 1062 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 = -384.94389361 -384.945908949 -384.945908949 Force two-norm initial, final = 0.481181 1.07223e-11 Force max component initial, final = 0.448096 7.36711e-12 Final line search alpha, max atom move = 1 7.36711e-12 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1067 | 1.1067 | 1.1067 | 0.0 | 83.42 Neigh | 0.055687 | 0.055687 | 0.055687 | 0.0 | 4.20 Comm | 0.040404 | 0.040404 | 0.040404 | 0.0 | 3.05 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.0012002 | 0.0012002 | 0.0012002 | 0.0 | 0.09 Other | | 0.1224 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 Neighbor list builds = 103 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543426 -384.98086 -384.98086 -141.29183 82.293423 -26.811014 -479.3579 -384.98086 0 1543500 -384.98223 -384.98223 -12.141701 -40.839835 11.389761 -6.9750282 -384.98223 0 1543600 -384.98225 -384.98225 -1.0421101 -0.47706626 -2.1337337 -0.51553032 -384.98225 0 1543700 -384.98225 -384.98225 0.75107771 0.95800252 0.58143035 0.71380026 -384.98225 0 1543767 -384.98225 -384.98225 0.11296621 0.15927677 0.13882608 0.040795769 -384.98225 0 Loop time of 0.423375 on 1 procs for 341 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 = -384.980861657 -384.982248454 -384.982248454 Force two-norm initial, final = 0.393436 0.00017197 Force max component initial, final = 0.369806 0.00012283 Final line search alpha, max atom move = 1 0.00012283 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35084 | 0.35084 | 0.35084 | 0.0 | 82.87 Neigh | 0.020898 | 0.020898 | 0.020898 | 0.0 | 4.94 Comm | 0.012802 | 0.012802 | 0.012802 | 0.0 | 3.02 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.10 Other | | 0.03836 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 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 : 1543767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543767 -385.00598 -385.00598 -106.63584 27.998182 -21.835191 -326.0705 -385.00598 0 1543800 -385.00654 -385.00654 -15.35384 -8.7205062 -24.193002 -13.148012 -385.00654 0 1543900 -385.00659 -385.00659 -0.26098415 -1.4805742 -0.12163017 0.81925191 -385.00659 0 1544000 -385.00659 -385.00659 -0.18405329 -0.38406853 -0.034445718 -0.13364564 -385.00659 0 1544100 -385.00659 -385.00659 -0.16176313 -0.27620479 -0.11299827 -0.096086325 -385.00659 0 1544200 -385.00659 -385.00659 0.0038013174 -0.02423735 0.028507992 0.00713331 -385.00659 0 1544300 -385.00659 -385.00659 0.014064688 0.02639192 0.043433141 -0.027630998 -385.00659 0 1544400 -385.00659 -385.00659 0.0049456117 0.0079336981 0.019162754 -0.012259617 -385.00659 0 1544500 -385.00659 -385.00659 -0.0033926012 -0.0034476185 -0.0033209765 -0.0034092085 -385.00659 0 1544564 -385.00659 -385.00659 -1.9566754e-07 6.0243959e-05 5.3544093e-05 -0.00011437505 -385.00659 0 Loop time of 0.922982 on 1 procs for 797 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 = -385.005983764 -385.006593128 -385.006593128 Force two-norm initial, final = 0.26466 1.0823e-07 Force max component initial, final = 0.251509 8.82321e-08 Final line search alpha, max atom move = 1 8.82321e-08 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7877 | 0.7877 | 0.7877 | 0.0 | 85.34 Neigh | 0.021089 | 0.021089 | 0.021089 | 0.0 | 2.28 Comm | 0.027322 | 0.027322 | 0.027322 | 0.0 | 2.96 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.10 Other | | 0.08582 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 1544564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544564 -385.01593 -385.01593 -54.409769 -28.897491 -9.2725408 -125.05928 -385.01593 0 1544600 -385.01602 -385.01602 -6.5334242 -3.9930802 0.77579201 -16.382984 -385.01602 0 1544700 -385.01603 -385.01603 -0.2043252 0.38412393 -2.7582609 1.7611613 -385.01603 0 1544800 -385.01603 -385.01603 -0.7577737 -2.3198916 -0.33549266 0.38206311 -385.01603 0 1544900 -385.01603 -385.01603 0.011489864 -0.05594202 0.10102253 -0.010610918 -385.01603 0 1545000 -385.01603 -385.01603 -0.0050963487 0.0032450842 -0.012243563 -0.0062905671 -385.01603 0 1545100 -385.01603 -385.01603 -0.00029011006 0.00067162509 -0.0013147183 -0.00022723696 -385.01603 0 1545200 -385.01603 -385.01603 -1.0610745e-05 2.2590639e-05 -4.8950252e-05 -5.472621e-06 -385.01603 0 1545300 -385.01603 -385.01603 1.7516038e-09 1.2206594e-06 -1.1669683e-06 -4.8436304e-08 -385.01603 0 1545372 -385.01603 -385.01603 1.0005632e-08 1.4888993e-08 3.8941284e-09 1.1233774e-08 -385.01603 0 Loop time of 0.820107 on 1 procs for 808 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 = -385.015929458 -385.016027585 -385.016027585 Force two-norm initial, final = 0.103753 1.55553e-11 Force max component initial, final = 0.0964525 1.14824e-11 Final line search alpha, max atom move = 1 1.14824e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70606 | 0.70606 | 0.70606 | 0.0 | 86.09 Neigh | 0.015405 | 0.015405 | 0.015405 | 0.0 | 1.88 Comm | 0.024 | 0.024 | 0.024 | 0.0 | 2.93 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.09 Other | | 0.07371 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 1545372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545372 -385.00958 -385.00958 7.7989349 -84.103329 7.8392106 99.660923 -385.00958 0 1545400 -385.00967 -385.00967 -7.0681527 -11.628945 -4.7126939 -4.8628192 -385.00967 0 1545500 -385.00968 -385.00968 0.15072885 -0.2073142 0.11615748 0.54334325 -385.00968 0 1545600 -385.00968 -385.00968 0.0074777565 -0.021796177 0.11370374 -0.069474291 -385.00968 0 1545700 -385.00968 -385.00968 -0.04005455 0.0008413118 -0.048452622 -0.07255234 -385.00968 0 1545800 -385.00968 -385.00968 0.0011687547 0.00035625921 0.00014003117 0.0030099738 -385.00968 0 1545900 -385.00968 -385.00968 6.5777384e-05 5.962366e-05 5.0114163e-05 8.7594329e-05 -385.00968 0 1546000 -385.00968 -385.00968 2.3908789e-05 1.1220169e-05 3.9143873e-05 2.1362325e-05 -385.00968 0 1546100 -385.00968 -385.00968 -6.3771761e-09 -9.1064812e-09 1.1638078e-08 -2.1663125e-08 -385.00968 0 1546195 -385.00968 -385.00968 -4.9839379e-10 6.3152508e-10 -1.1377983e-09 -9.8890817e-10 -385.00968 0 Loop time of 0.834167 on 1 procs for 823 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 = -385.009575033 -385.0096767 -385.0096767 Force two-norm initial, final = 0.10647 2.03699e-12 Force max component initial, final = 0.0768598 8.77462e-13 Final line search alpha, max atom move = 1 8.77462e-13 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73161 | 0.73161 | 0.73161 | 0.0 | 87.71 Neigh | 0.0025105 | 0.0025105 | 0.0025105 | 0.0 | 0.30 Comm | 0.023596 | 0.023596 | 0.023596 | 0.0 | 2.83 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.10 Other | | 0.07551 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1546195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546195 -384.98846 -384.98846 61.547763 -136.09462 24.547733 296.19018 -384.98846 0 1546200 -384.98888 -384.98888 -103.88957 -64.724843 -131.50618 -115.43769 -384.98888 0 1546300 -384.98902 -384.98902 0.023535197 1.7744274 0.47227318 -2.1760949 -384.98902 0 1546400 -384.98903 -384.98903 -0.77961591 -2.0082417 -0.42056979 0.089963743 -384.98903 0 1546500 -384.98903 -384.98903 0.11493753 0.13805716 0.18821067 0.018544767 -384.98903 0 1546600 -384.98903 -384.98903 0.020693591 0.024431428 0.017118373 0.020530972 -384.98903 0 1546700 -384.98903 -384.98903 5.8646947e-05 0.00020445081 0.00026792126 -0.00029643123 -384.98903 0 1546800 -384.98903 -384.98903 -3.008776e-06 3.0233644e-06 -2.0778503e-06 -9.9718421e-06 -384.98903 0 1546900 -384.98903 -384.98903 3.3077895e-08 3.1324299e-08 3.5481587e-08 3.2427798e-08 -384.98903 0 1547000 -384.98903 -384.98903 4.132827e-08 3.0967412e-08 3.7307525e-08 5.5709872e-08 -384.98903 0 1547052 -384.98903 -384.98903 7.2104994e-09 9.7497793e-09 5.9940591e-09 5.8876598e-09 -384.98903 0 Loop time of 0.946549 on 1 procs for 857 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 = -384.988460952 -384.989026945 -384.989026945 Force two-norm initial, final = 0.265008 1.04919e-11 Force max component initial, final = 0.228427 7.5211e-12 Final line search alpha, max atom move = 1 7.5211e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80975 | 0.80975 | 0.80975 | 0.0 | 85.55 Neigh | 0.02146 | 0.02146 | 0.02146 | 0.0 | 2.27 Comm | 0.027895 | 0.027895 | 0.027895 | 0.0 | 2.95 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.09 Other | | 0.08636 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 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 : 1547052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547052 -384.95615 -384.95615 98.524937 -177.42128 40.092638 432.90345 -384.95615 0 1547100 -384.95729 -384.95729 1.3292053 -14.109781 60.499607 -42.40221 -384.95729 0 1547200 -384.95732 -384.95732 -1.1265246 1.2236192 -3.8339051 -0.76928793 -384.95732 0 1547300 -384.95732 -384.95732 0.77331821 0.39687335 0.92343797 0.99964332 -384.95732 0 1547400 -384.95732 -384.95732 -0.13952781 0.18931297 -0.4494927 -0.15840368 -384.95732 0 1547500 -384.95732 -384.95732 -0.069015165 -0.079452066 -0.061265891 -0.066327538 -384.95732 0 1547600 -384.95732 -384.95732 -0.00018542754 0.00039436165 5.0282541e-05 -0.0010009268 -384.95732 0 1547654 -384.95732 -384.95732 0.00073251135 0.00079116662 0.00077509434 0.0006312731 -384.95732 0 Loop time of 0.67841 on 1 procs for 602 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 = -384.956148854 -384.957316807 -384.957316807 Force two-norm initial, final = 0.380794 9.87151e-07 Force max component initial, final = 0.333879 6.10407e-07 Final line search alpha, max atom move = 1 6.10407e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57643 | 0.57643 | 0.57643 | 0.0 | 84.97 Neigh | 0.019476 | 0.019476 | 0.019476 | 0.0 | 2.87 Comm | 0.020177 | 0.020177 | 0.020177 | 0.0 | 2.97 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.09 Other | | 0.06156 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 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 : 1547654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547654 -384.9169 -384.9169 121.33584 -202.1443 52.818594 513.33321 -384.9169 0 1547700 -384.91846 -384.91846 3.6560738 -5.117482 -2.9246703 19.010374 -384.91846 0 1547800 -384.91851 -384.91851 -5.0740682 -5.4502689 -4.2045799 -5.5673558 -384.91851 0 1547900 -384.91851 -384.91851 0.15464025 0.54228365 -1.0370604 0.95869747 -384.91851 0 1548000 -384.91851 -384.91851 -0.092747823 -0.11539108 -0.11745722 -0.045395166 -384.91851 0 1548100 -384.91851 -384.91851 -0.089614408 -0.03141666 -0.051840045 -0.18558652 -384.91851 0 1548200 -384.91851 -384.91851 0.00064072364 0.00073877717 0.00021948117 0.00096391258 -384.91851 0 1548300 -384.91851 -384.91851 -6.2802568e-05 -7.6741723e-05 -4.778883e-05 -6.3877151e-05 -384.91851 0 1548400 -384.91851 -384.91851 2.7465646e-07 3.491548e-07 2.5002826e-07 2.247863e-07 -384.91851 0 1548462 -384.91851 -384.91851 2.1422338e-09 8.6122102e-09 2.5809025e-09 -4.7664113e-09 -384.91851 0 Loop time of 0.926066 on 1 procs for 808 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 = -384.916902793 -384.918511692 -384.918511692 Force two-norm initial, final = 0.45045 1.69462e-11 Force max component initial, final = 0.395952 6.6455e-12 Final line search alpha, max atom move = 1 6.6455e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78379 | 0.78379 | 0.78379 | 0.0 | 84.64 Neigh | 0.027659 | 0.027659 | 0.027659 | 0.0 | 2.99 Comm | 0.027902 | 0.027902 | 0.027902 | 0.0 | 3.01 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.09 Other | | 0.08568 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 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 : 1548462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548462 -384.8747 -384.8747 132.6798 -201.95742 62.985965 537.01086 -384.8747 0 1548500 -384.87638 -384.87638 7.4775378 15.664489 0.1503135 6.6178107 -384.87638 0 1548600 -384.87644 -384.87644 0.55696712 -1.092093 2.5609862 0.20200819 -384.87644 0 1548700 -384.87644 -384.87644 0.63535393 0.70128824 0.62419293 0.58058064 -384.87644 0 1548800 -384.87644 -384.87644 -0.13351155 -0.098665405 -0.33339031 0.031521072 -384.87644 0 1548900 -384.87644 -384.87644 -0.44936836 -0.84178347 0.058239359 -0.56456098 -384.87644 0 1548985 -384.87644 -384.87644 0.040976464 0.010961103 0.050130463 0.061837825 -384.87644 0 Loop time of 0.601146 on 1 procs for 523 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 = -384.87469935 -384.876440311 -384.876440311 Force two-norm initial, final = 0.469763 8.61224e-05 Force max component initial, final = 0.414268 4.76945e-05 Final line search alpha, max atom move = 1 4.76945e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49512 | 0.49512 | 0.49512 | 0.0 | 82.36 Neigh | 0.033802 | 0.033802 | 0.033802 | 0.0 | 5.62 Comm | 0.018613 | 0.018613 | 0.018613 | 0.0 | 3.10 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.10 Other | | 0.05289 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548985 -384.90963 -384.90963 -142.52373 -22.437687 17.321614 -422.45512 -384.90963 0 1549000 -384.91055 -384.91055 27.796465 40.121006 19.570317 23.698073 -384.91055 0 1549100 -384.9107 -384.9107 4.8374789 3.9066476 3.7655758 6.8402133 -384.9107 0 1549200 -384.9107 -384.9107 0.55507109 0.29367757 0.37251734 0.99901836 -384.9107 0 1549300 -384.9107 -384.9107 0.2102569 0.40358116 -0.096081637 0.32327117 -384.9107 0 1549400 -384.9107 -384.9107 0.049124421 0.009457846 0.037704977 0.10021044 -384.9107 0 1549500 -384.9107 -384.9107 0.037394731 0.0098152935 0.018536454 0.083832445 -384.9107 0 1549600 -384.9107 -384.9107 0.0091517952 0.0095933846 -0.00037657378 0.018238575 -384.9107 0 1549686 -384.9107 -384.9107 0.0089732176 0.003127383 0.019886761 0.0039055087 -384.9107 0 Loop time of 0.849099 on 1 procs for 701 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 = -384.90962812 -384.910701066 -384.910701066 Force two-norm initial, final = 0.345119 1.96915e-05 Force max component initial, final = 0.325938 1.53398e-05 Final line search alpha, max atom move = 1 1.53398e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69964 | 0.69964 | 0.69964 | 0.0 | 82.40 Neigh | 0.045813 | 0.045813 | 0.045813 | 0.0 | 5.40 Comm | 0.02582 | 0.02582 | 0.02582 | 0.0 | 3.04 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.09 Other | | 0.0769 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549686 -384.86911 -384.86911 138.9574 -180.25008 89.955652 507.16663 -384.86911 0 1549700 -384.87043 -384.87043 -78.564543 -24.768405 -70.586031 -140.33919 -384.87043 0 1549800 -384.87063 -384.87063 15.658294 20.926494 24.427857 1.6205306 -384.87063 0 1549900 -384.87064 -384.87064 -0.47976465 0.12142062 -0.1241929 -1.4365217 -384.87064 0 1550000 -384.87064 -384.87064 -0.24743513 -0.19944741 -0.060728266 -0.48212972 -384.87064 0 1550099 -384.87064 -384.87064 -0.03518409 0.010242488 -0.068117977 -0.047676781 -384.87064 0 Loop time of 0.4857 on 1 procs for 413 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 = -384.869111306 -384.87064014 -384.87064014 Force two-norm initial, final = 0.443699 9.83911e-05 Force max component initial, final = 0.39124 5.25513e-05 Final line search alpha, max atom move = 1 5.25513e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38325 | 0.38325 | 0.38325 | 0.0 | 78.91 Neigh | 0.045466 | 0.045466 | 0.045466 | 0.0 | 9.36 Comm | 0.015666 | 0.015666 | 0.015666 | 0.0 | 3.23 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.01 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.09 Other | | 0.0408 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550099 -384.83147 -384.83147 153.25437 -121.73545 84.977834 496.52072 -384.83147 0 1550100 -384.83155 -384.83155 -190.11881 -271.67598 -185.22088 -113.45956 -384.83155 0 1550200 -384.83285 -384.83285 -1.2586512 -6.3541151 -3.1311538 5.7093154 -384.83285 0 1550300 -384.83286 -384.83286 0.46458962 2.9358169 -2.1292776 0.58722954 -384.83286 0 1550400 -384.83286 -384.83286 0.48423122 -0.20167946 0.66594216 0.98843097 -384.83286 0 1550500 -384.83286 -384.83286 -0.032052243 0.059829265 0.27651687 -0.43250286 -384.83286 0 1550600 -384.83286 -384.83286 -0.0043893592 -0.0077803616 0.002012569 -0.0074002849 -384.83286 0 1550700 -384.83286 -384.83286 -0.013485462 -0.022352708 0.00061008491 -0.018713765 -384.83286 0 1550800 -384.83286 -384.83286 -0.00032404815 -0.0004440453 0.00070549259 -0.0012335917 -384.83286 0 1550900 -384.83286 -384.83286 6.0135414e-07 -6.6384526e-06 9.0685235e-06 -6.2600843e-07 -384.83286 0 1551000 -384.83286 -384.83286 8.9170383e-09 1.43976e-07 -1.4292964e-07 2.5704759e-08 -384.83286 0 1551040 -384.83286 -384.83286 -1.476979e-08 -2.9468872e-09 4.0939307e-08 -8.2301791e-08 -384.83286 0 Loop time of 1.04619 on 1 procs for 941 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 = -384.831465948 -384.832858132 -384.832858132 Force two-norm initial, final = 0.421239 7.34736e-11 Force max component initial, final = 0.38308 6.3491e-11 Final line search alpha, max atom move = 1 6.3491e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87924 | 0.87924 | 0.87924 | 0.0 | 84.04 Neigh | 0.040384 | 0.040384 | 0.040384 | 0.0 | 3.86 Comm | 0.031439 | 0.031439 | 0.031439 | 0.0 | 3.01 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.09 Other | | 0.09394 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 Neighbor list builds = 80 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 : 1551040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551040 -384.79864 -384.79864 164.34298 -50.083515 78.17275 464.9397 -384.79864 0 1551100 -384.79974 -384.79974 -10.259612 -26.963157 5.0562806 -8.8719585 -384.79974 0 1551200 -384.79976 -384.79976 -2.364079 -3.8392059 -3.1215359 -0.13149527 -384.79976 0 1551300 -384.79976 -384.79976 0.20926798 -0.16656554 0.1566707 0.63769877 -384.79976 0 1551400 -384.79976 -384.79976 -0.030902891 -0.028633629 -0.035512209 -0.028562835 -384.79976 0 1551500 -384.79976 -384.79976 0.00030522971 0.00061984508 0.0030471221 -0.002751278 -384.79976 0 1551600 -384.79976 -384.79976 8.0538391e-05 -9.8727719e-05 0.0016277358 -0.0012873929 -384.79976 0 1551630 -384.79976 -384.79976 0.00053948679 0.0014371451 0.00016658541 1.4729881e-05 -384.79976 0 Loop time of 0.66197 on 1 procs for 590 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 = -384.798635627 -384.79975964 -384.79975964 Force two-norm initial, final = 0.384194 1.25351e-06 Force max component initial, final = 0.358774 1.10926e-06 Final line search alpha, max atom move = 1 1.10926e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56344 | 0.56344 | 0.56344 | 0.0 | 85.12 Neigh | 0.017725 | 0.017725 | 0.017725 | 0.0 | 2.68 Comm | 0.019551 | 0.019551 | 0.019551 | 0.0 | 2.95 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.10 Other | | 0.0605 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 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 : 1551630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551630 -384.77236 -384.77236 158.72893 2.0758917 67.691678 406.41921 -384.77236 0 1551700 -384.77315 -384.77315 11.235008 4.1264047 10.093033 19.485586 -384.77315 0 1551800 -384.77316 -384.77316 0.36188033 1.0882953 -1.9974123 1.994758 -384.77316 0 1551900 -384.77316 -384.77316 -0.063966345 -0.063820299 -0.068598183 -0.059480552 -384.77316 0 1552000 -384.77316 -384.77316 -0.0014574753 -0.0019343642 0.0055285237 -0.0079665854 -384.77316 0 1552100 -384.77316 -384.77316 -2.0148733e-06 -1.1174671e-05 9.4276685e-06 -4.2976172e-06 -384.77316 0 1552200 -384.77316 -384.77316 -2.1029236e-07 8.5598445e-08 -2.0717164e-07 -5.0930388e-07 -384.77316 0 1552258 -384.77316 -384.77316 -4.04155e-09 -1.2684963e-08 1.3955993e-09 -8.3528671e-10 -384.77316 0 Loop time of 0.700701 on 1 procs for 628 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 = -384.772363598 -384.773162221 -384.773162221 Force two-norm initial, final = 0.332143 1.14087e-11 Force max component initial, final = 0.313668 9.79202e-12 Final line search alpha, max atom move = 1 9.79202e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59386 | 0.59386 | 0.59386 | 0.0 | 84.75 Neigh | 0.022177 | 0.022177 | 0.022177 | 0.0 | 3.16 Comm | 0.020859 | 0.020859 | 0.020859 | 0.0 | 2.98 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.10 Other | | 0.06299 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 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 : 1552258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552258 -384.7538 -384.7538 129.10883 18.698361 51.501032 317.12708 -384.7538 0 1552300 -384.75422 -384.75422 2.4520488 3.9534346 -4.7166757 8.1193874 -384.75422 0 1552400 -384.75424 -384.75424 -3.596555 -0.033723947 -3.5801407 -7.1758002 -384.75424 0 1552500 -384.75424 -384.75424 0.61437953 1.0308876 0.77057883 0.041672203 -384.75424 0 1552600 -384.75424 -384.75424 1.2542642 1.8250097 0.83434341 1.1034394 -384.75424 0 1552700 -384.75424 -384.75424 0.0020669816 -0.0025432062 -0.0027460283 0.011490179 -384.75424 0 1552800 -384.75424 -384.75424 0.0011614572 0.0011572466 0.0017031725 0.00062395246 -384.75424 0 1552900 -384.75424 -384.75424 5.8578979e-05 0.00029697845 -0.00017023947 4.8997949e-05 -384.75424 0 1553000 -384.75424 -384.75424 4.6875869e-07 -4.502919e-07 1.1367721e-06 7.1979592e-07 -384.75424 0 1553100 -384.75424 -384.75424 9.761166e-08 1.281291e-07 5.6565597e-08 1.0814029e-07 -384.75424 0 1553140 -384.75424 -384.75424 3.3878398e-09 5.6084528e-09 1.1613667e-09 3.3937e-09 -384.75424 0 Loop time of 0.996576 on 1 procs for 882 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 = -384.753800815 -384.754239571 -384.754239571 Force two-norm initial, final = 0.257852 5.99596e-12 Force max component initial, final = 0.244796 4.3299e-12 Final line search alpha, max atom move = 1 4.3299e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84414 | 0.84414 | 0.84414 | 0.0 | 84.70 Neigh | 0.031598 | 0.031598 | 0.031598 | 0.0 | 3.17 Comm | 0.029759 | 0.029759 | 0.029759 | 0.0 | 2.99 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.09 Other | | 0.08996 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 1553140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553140 -384.74331 -384.74331 84.530806 18.075887 31.687459 203.82907 -384.74331 0 1553200 -384.74346 -384.74346 -8.4310063 -3.4542433 -20.104316 -1.7344597 -384.74346 0 1553300 -384.74347 -384.74347 0.27206104 0.33457232 -0.72729055 1.2089014 -384.74347 0 1553400 -384.74347 -384.74347 0.029347507 0.030413253 0.027624969 0.030004299 -384.74347 0 1553500 -384.74347 -384.74347 0.030697415 0.022275878 0.043932793 0.025883573 -384.74347 0 1553600 -384.74347 -384.74347 -0.0060841419 -0.039269301 -0.00076766608 0.021784541 -384.74347 0 1553700 -384.74347 -384.74347 0.00019913671 -0.0023728513 0.0018797851 0.0010904763 -384.74347 0 1553800 -384.74347 -384.74347 5.3887352e-05 0.00099942608 -0.00054314647 -0.00029461755 -384.74347 0 1553815 -384.74347 -384.74347 0.00045906928 -0.0010163952 0.0001825666 0.0022110364 -384.74347 0 Loop time of 0.744897 on 1 procs for 675 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 = -384.743306863 -384.743465278 -384.743465278 Force two-norm initial, final = 0.164275 2.07396e-06 Force max component initial, final = 0.157361 1.70694e-06 Final line search alpha, max atom move = 1 1.70694e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63731 | 0.63731 | 0.63731 | 0.0 | 85.56 Neigh | 0.017621 | 0.017621 | 0.017621 | 0.0 | 2.37 Comm | 0.021845 | 0.021845 | 0.021845 | 0.0 | 2.93 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.10 Other | | 0.06723 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 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 : 1553815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553815 -384.74084 -384.74084 41.7951 21.908107 11.105596 92.371599 -384.74084 0 1553900 -384.74087 -384.74087 0.0068823724 1.5252182 -1.0890163 -0.41555481 -384.74087 0 1554000 -384.74087 -384.74087 0.07457614 0.050146597 0.090177825 0.083403998 -384.74087 0 1554100 -384.74087 -384.74087 0.012701496 0.080084493 -0.013898 -0.028082006 -384.74087 0 1554200 -384.74087 -384.74087 -0.001741464 -0.0015988776 -0.0014018153 -0.002223699 -384.74087 0 1554300 -384.74087 -384.74087 1.254275e-05 -0.00016654349 -1.493936e-06 0.00020566568 -384.74087 0 1554400 -384.74087 -384.74087 -5.893503e-07 -5.994994e-06 -6.3190582e-06 1.0546001e-05 -384.74087 0 1554500 -384.74087 -384.74087 -4.8151678e-07 -2.0472519e-06 -1.3674102e-06 1.9701118e-06 -384.74087 0 1554600 -384.74087 -384.74087 -4.6520968e-09 -6.0158531e-09 3.6135151e-09 -1.1553952e-08 -384.74087 0 1554647 -384.74087 -384.74087 1.2531055e-08 2.218515e-09 2.1449359e-08 1.392529e-08 -384.74087 0 Loop time of 0.962328 on 1 procs for 832 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 = -384.740844886 -384.740869013 -384.740869013 Force two-norm initial, final = 0.0747718 2.25122e-11 Force max component initial, final = 0.0713197 1.65619e-11 Final line search alpha, max atom move = 1 1.65619e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83663 | 0.83663 | 0.83663 | 0.0 | 86.94 Neigh | 0.0070086 | 0.0070086 | 0.0070086 | 0.0 | 0.73 Comm | 0.027476 | 0.027476 | 0.027476 | 0.0 | 2.86 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.10 Other | | 0.09011 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 1554647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554647 -384.74636 -384.74636 -7.2641141 20.797338 -9.7604358 -32.829244 -384.74636 0 1554700 -384.7464 -384.7464 3.7493875 2.0001249 2.761146 6.4868916 -384.7464 0 1554800 -384.7464 -384.7464 -1.3151538 -0.4314425 -0.006008698 -3.5080101 -384.7464 0 1554900 -384.7464 -384.7464 -0.473894 -0.078152707 -0.24045134 -1.1030779 -384.7464 0 1555000 -384.7464 -384.7464 0.50328209 0.20668565 0.060543374 1.2426173 -384.7464 0 1555100 -384.7464 -384.7464 0.016719935 0.0060446432 0.02349854 0.02061662 -384.7464 0 1555200 -384.7464 -384.7464 0.019013802 0.016334611 0.019766206 0.02094059 -384.7464 0 1555275 -384.7464 -384.7464 0.0015288094 0.00092571819 0.0022814251 0.0013792849 -384.7464 0 Loop time of 0.702779 on 1 procs for 628 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 = -384.746358157 -384.746403909 -384.746403909 Force two-norm initial, final = 0.0408853 2.1852e-06 Force max component initial, final = 0.0253483 1.76155e-06 Final line search alpha, max atom move = 1 1.76155e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61373 | 0.61373 | 0.61373 | 0.0 | 87.33 Neigh | 0.0033889 | 0.0033889 | 0.0033889 | 0.0 | 0.48 Comm | 0.019943 | 0.019943 | 0.019943 | 0.0 | 2.84 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.10 Other | | 0.06491 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 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 : 1555275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555275 -384.75976 -384.75976 -59.235385 5.8142738 -27.346682 -156.17375 -384.75976 0 1555300 -384.75998 -384.75998 6.0532298 8.967609 4.3655312 4.8265493 -384.75998 0 1555400 -384.75999 -384.75999 5.8718359 5.6579281 4.7869391 7.1706406 -384.75999 0 1555500 -384.76 -384.76 0.42627547 1.1080854 0.48942884 -0.31868782 -384.76 0 1555600 -384.76 -384.76 0.64823177 1.3415159 0.39913382 0.20404557 -384.76 0 1555700 -384.76 -384.76 0.0018454015 0.00062435219 0.0035320276 0.0013798247 -384.76 0 1555800 -384.76 -384.76 0.002801392 0.0016473342 0.0041903819 0.0025664599 -384.76 0 1555900 -384.76 -384.76 0.00020364555 0.0002739194 0.00010713473 0.00022988253 -384.76 0 1556000 -384.76 -384.76 2.1586735e-07 -2.8698635e-06 3.5696634e-07 3.1604992e-06 -384.76 0 1556065 -384.76 -384.76 -1.0746872e-09 2.8659564e-09 -8.4190873e-10 -5.2481091e-09 -384.76 0 Loop time of 0.902769 on 1 procs for 790 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 = -384.759764534 -384.759995893 -384.759995893 Force two-norm initial, final = 0.134142 8.2618e-12 Force max component initial, final = 0.120585 4.05221e-12 Final line search alpha, max atom move = 1 4.05221e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76942 | 0.76942 | 0.76942 | 0.0 | 85.23 Neigh | 0.023907 | 0.023907 | 0.023907 | 0.0 | 2.65 Comm | 0.026529 | 0.026529 | 0.026529 | 0.0 | 2.94 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.09 Other | | 0.0819 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556065 -384.78075 -384.78075 -103.61224 2.0433445 -40.555423 -272.32465 -384.78075 0 1556100 -384.78127 -384.78127 -40.52619 -35.76164 -32.818794 -52.998137 -384.78127 0 1556200 -384.78129 -384.78129 -4.1954163 -3.1031934 -1.2313674 -8.2516882 -384.78129 0 1556300 -384.7813 -384.7813 -0.34259168 -0.41698994 -0.30443627 -0.30634883 -384.7813 0 1556400 -384.7813 -384.7813 -0.18644661 -0.32497788 -0.15515607 -0.079205878 -384.7813 0 1556500 -384.7813 -384.7813 0.064438011 0.07006257 0.087102809 0.036148655 -384.7813 0 1556600 -384.7813 -384.7813 0.027998684 0.092030417 0.066272441 -0.074306806 -384.7813 0 1556700 -384.7813 -384.7813 0.01296722 0.019063598 0.012383344 0.007454717 -384.7813 0 1556800 -384.7813 -384.7813 0.001857227 0.0039841538 -0.00024994709 0.0018374741 -384.7813 0 1556900 -384.7813 -384.7813 7.992306e-06 0.00041146355 6.5132648e-05 -0.00045261928 -384.7813 0 1557000 -384.7813 -384.7813 -2.7791508e-05 -2.426347e-05 -5.2765205e-05 -6.3458493e-06 -384.7813 0 1557100 -384.7813 -384.7813 2.396179e-06 1.5938154e-06 3.256217e-06 2.3385046e-06 -384.7813 0 1557200 -384.7813 -384.7813 2.4478836e-07 2.5122152e-07 2.8904952e-07 1.9409403e-07 -384.7813 0 1557289 -384.7813 -384.7813 -1.5360335e-08 7.4853091e-10 -1.1075971e-08 -3.5753566e-08 -384.7813 0 Loop time of 1.34323 on 1 procs for 1224 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 = -384.780745561 -384.78129592 -384.78129592 Force two-norm initial, final = 0.227584 2.93462e-11 Force max component initial, final = 0.210252 2.76048e-11 Final line search alpha, max atom move = 1 2.76048e-11 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1505 | 1.1505 | 1.1505 | 0.0 | 85.65 Neigh | 0.031367 | 0.031367 | 0.031367 | 0.0 | 2.34 Comm | 0.038977 | 0.038977 | 0.038977 | 0.0 | 2.90 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.0014436 | 0.0014436 | 0.0014436 | 0.0 | 0.11 Other | | 0.1207 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557289 -384.8086 -384.8086 -127.99647 31.566103 -50.043605 -365.51191 -384.8086 0 1557300 -384.80937 -384.80937 47.294369 -4.4179394 80.758768 65.542278 -384.80937 0 1557400 -384.80951 -384.80951 -8.397759 -19.657479 3.9619451 -9.4977431 -384.80951 0 1557500 -384.80952 -384.80952 -0.72743528 -1.6052021 0.19591652 -0.77302027 -384.80952 0 1557600 -384.80952 -384.80952 0.32858355 0.15830925 0.89615621 -0.068714823 -384.80952 0 1557700 -384.80952 -384.80952 -0.060210511 -0.10718722 -0.057679518 -0.015764792 -384.80952 0 1557800 -384.80952 -384.80952 -0.00089118522 -0.0017903332 -0.002817549 0.0019343265 -384.80952 0 1557900 -384.80952 -384.80952 -0.0014597219 -0.0016828476 -0.0069656442 0.0042693261 -384.80952 0 1558000 -384.80952 -384.80952 1.5178537e-05 7.5266477e-05 9.6775753e-05 -0.00012650662 -384.80952 0 1558100 -384.80952 -384.80952 -5.4164732e-07 7.992912e-06 -1.2136936e-05 2.519082e-06 -384.80952 0 1558130 -384.80952 -384.80952 4.7300711e-08 5.3357189e-08 4.262113e-08 4.5923814e-08 -384.80952 0 Loop time of 0.994113 on 1 procs for 841 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 = -384.808598812 -384.809517232 -384.809517232 Force two-norm initial, final = 0.303652 8.40457e-11 Force max component initial, final = 0.282162 4.11811e-11 Final line search alpha, max atom move = 1 4.11811e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84186 | 0.84186 | 0.84186 | 0.0 | 84.68 Neigh | 0.031605 | 0.031605 | 0.031605 | 0.0 | 3.18 Comm | 0.029474 | 0.029474 | 0.029474 | 0.0 | 2.96 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.10 Other | | 0.09003 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 58 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 : 1558130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558130 -384.84215 -384.84215 -133.34926 85.057365 -58.096114 -427.00902 -384.84215 0 1558200 -384.84335 -384.84335 -9.621335 -6.0795851 -12.889927 -9.8944928 -384.84335 0 1558300 -384.84337 -384.84337 0.70725998 0.70269583 1.4229669 -0.0038827682 -384.84337 0 1558400 -384.84337 -384.84337 0.21228258 0.59587976 0.15611772 -0.11514973 -384.84337 0 1558500 -384.84337 -384.84337 -0.11415259 -0.24137157 -0.073340928 -0.027745283 -384.84337 0 1558600 -384.84337 -384.84337 -0.018305636 -0.0074514181 0.0016360496 -0.049101539 -384.84337 0 1558700 -384.84337 -384.84337 -0.014773337 -0.031775617 -0.0043574629 -0.0081869318 -384.84337 0 1558800 -384.84337 -384.84337 -0.0017383086 -0.0027287859 -0.0028017958 0.00031565579 -384.84337 0 1558900 -384.84337 -384.84337 -3.7757997e-05 1.0460142e-05 -8.4988976e-05 -3.8745158e-05 -384.84337 0 1559000 -384.84337 -384.84337 -5.4073616e-07 -3.7680217e-07 -6.9485282e-07 -5.505535e-07 -384.84337 0 1559031 -384.84337 -384.84337 -2.9386099e-08 -2.2762246e-08 -3.9182272e-08 -2.6213779e-08 -384.84337 0 Loop time of 1.05465 on 1 procs for 901 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 = -384.842148174 -384.843366123 -384.843366123 Force two-norm initial, final = 0.358529 4.39521e-11 Force max component initial, final = 0.329583 3.02379e-11 Final line search alpha, max atom move = 1 3.02379e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89271 | 0.89271 | 0.89271 | 0.0 | 84.65 Neigh | 0.034623 | 0.034623 | 0.034623 | 0.0 | 3.28 Comm | 0.03093 | 0.03093 | 0.03093 | 0.0 | 2.93 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.09 Other | | 0.09523 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 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 : 1559031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559031 -384.87954 -384.87954 -134.07208 136.56378 -66.500162 -472.27984 -384.87954 0 1559100 -384.881 -384.881 32.328892 10.372525 50.777971 35.836179 -384.881 0 1559200 -384.88103 -384.88103 -0.73484192 -2.9659919 1.2119005 -0.4504343 -384.88103 0 1559300 -384.88103 -384.88103 -0.69208856 -0.76074269 -0.73110287 -0.58442014 -384.88103 0 1559400 -384.88103 -384.88103 -0.17970687 -0.0097461943 -0.27347265 -0.25590176 -384.88103 0 1559500 -384.88103 -384.88103 -0.1636153 -0.25277604 0.030274978 -0.26834483 -384.88103 0 1559600 -384.88103 -384.88103 -0.050191294 -0.12416938 -0.015643245 -0.010761257 -384.88103 0 1559700 -384.88103 -384.88103 -0.036520497 -0.046029511 0.0048468695 -0.068378849 -384.88103 0 1559800 -384.88103 -384.88103 -0.00014222979 -0.00022518287 8.162281e-05 -0.00028312931 -384.88103 0 1559900 -384.88103 -384.88103 -6.9469989e-06 -3.4146172e-05 -8.7440665e-05 0.00010074584 -384.88103 0 1560000 -384.88103 -384.88103 -3.1294924e-06 -3.936451e-06 -2.4258012e-06 -3.026225e-06 -384.88103 0 1560098 -384.88103 -384.88103 -1.9575634e-09 -8.7485133e-09 -6.9314116e-09 9.8072346e-09 -384.88103 0 Loop time of 1.22863 on 1 procs for 1067 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.879540782 -384.881026332 -384.881026332 Force two-norm initial, final = 0.403289 2.3858e-11 Force max component initial, final = 0.364468 7.56958e-12 Final line search alpha, max atom move = 1 7.56958e-12 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0587 | 1.0587 | 1.0587 | 0.0 | 86.17 Neigh | 0.021562 | 0.021562 | 0.021562 | 0.0 | 1.75 Comm | 0.035115 | 0.035115 | 0.035115 | 0.0 | 2.86 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.0011573 | 0.0011573 | 0.0011573 | 0.0 | 0.09 Other | | 0.1119 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 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 : 1560098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560098 -384.91838 -384.91838 -127.25659 170.55274 -70.730935 -481.59159 -384.91838 0 1560100 -384.9185 -384.9185 -61.992574 -108.79613 -94.67185 17.49026 -384.9185 0 1560200 -384.91993 -384.91993 2.1450378 0.31309409 3.5116608 2.6103585 -384.91993 0 1560300 -384.91993 -384.91993 2.4297207 2.8109916 1.0476329 3.4305377 -384.91993 0 1560400 -384.91993 -384.91993 -0.31874571 -0.61433738 -0.23041319 -0.11148657 -384.91993 0 1560500 -384.91993 -384.91993 -0.057625792 -0.10440794 -0.14214737 0.073677943 -384.91993 0 1560600 -384.91993 -384.91993 -0.0012127895 0.04464768 0.030935653 -0.079221702 -384.91993 0 1560700 -384.91993 -384.91993 -0.002055415 -0.0019283446 -0.0029919318 -0.0012459687 -384.91993 0 1560800 -384.91993 -384.91993 -5.5168277e-05 -4.566201e-05 -4.787955e-05 -7.1963271e-05 -384.91993 0 1560819 -384.91993 -384.91993 -1.1007122e-07 -3.750678e-06 6.6407343e-06 -3.22027e-06 -384.91993 0 Loop time of 0.851063 on 1 procs for 721 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 = -384.91838214 -384.919927506 -384.919927506 Force two-norm initial, final = 0.41775 1.92128e-08 Force max component initial, final = 0.37159 5.12337e-09 Final line search alpha, max atom move = 1 5.12337e-09 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71778 | 0.71778 | 0.71778 | 0.0 | 84.34 Neigh | 0.031511 | 0.031511 | 0.031511 | 0.0 | 3.70 Comm | 0.025025 | 0.025025 | 0.025025 | 0.0 | 2.94 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.10 Other | | 0.07576 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560819 -384.95514 -384.95514 -114.50897 183.3954 -71.469272 -455.45305 -384.95514 0 1560900 -384.95648 -384.95648 -16.197048 -9.0375706 -10.724063 -28.829509 -384.95648 0 1561000 -384.9565 -384.9565 -0.12461979 -0.88309663 1.3416935 -0.83245625 -384.9565 0 1561100 -384.9565 -384.9565 1.3926935 0.776606 1.8259519 1.5755226 -384.9565 0 1561200 -384.9565 -384.9565 -0.12572013 -0.15721231 0.005236811 -0.22518491 -384.9565 0 1561300 -384.9565 -384.9565 0.0011663978 0.0032860476 0.003803037 -0.0035898911 -384.9565 0 1561400 -384.9565 -384.9565 0.0004782908 0.00029638966 0.0011718889 -3.3406186e-05 -384.9565 0 1561500 -384.9565 -384.9565 3.6234037e-05 2.9128874e-05 4.364095e-05 3.5932287e-05 -384.9565 0 1561600 -384.9565 -384.9565 1.0248578e-08 -1.4169563e-08 -4.1353737e-08 8.6269035e-08 -384.9565 0 1561700 -384.9565 -384.9565 3.6831468e-09 6.0221485e-10 5.2378931e-09 5.2093324e-09 -384.9565 0 1561721 -384.9565 -384.9565 -1.585904e-09 -1.5141461e-09 -1.6150909e-09 -1.6284751e-09 -384.9565 0 Loop time of 1.07386 on 1 procs for 902 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 = -384.955140717 -384.956504447 -384.956504447 Force two-norm initial, final = 0.400409 2.52521e-12 Force max component initial, final = 0.351367 1.25656e-12 Final line search alpha, max atom move = 1 1.25656e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90051 | 0.90051 | 0.90051 | 0.0 | 83.86 Neigh | 0.044841 | 0.044841 | 0.044841 | 0.0 | 4.18 Comm | 0.031888 | 0.031888 | 0.031888 | 0.0 | 2.97 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.09 Other | | 0.09545 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561721 -384.98555 -384.98555 -84.529607 183.01187 -64.171857 -372.42883 -384.98555 0 1561800 -384.98644 -384.98644 -19.392146 -36.010303 -25.17003 3.0038958 -384.98644 0 1561900 -384.98644 -384.98644 1.1949749 1.0936714 0.95926174 1.5319914 -384.98644 0 1562000 -384.98645 -384.98645 -0.17816041 -0.51305374 0.127634 -0.14906149 -384.98645 0 1562100 -384.98645 -384.98645 0.03739211 0.086705027 0.1244557 -0.098984395 -384.98645 0 1562200 -384.98645 -384.98645 0.0020138529 0.0055636788 -0.011489019 0.011966899 -384.98645 0 1562300 -384.98645 -384.98645 0.0003420095 0.0017992297 0.00077090252 -0.0015441037 -384.98645 0 1562400 -384.98645 -384.98645 1.029892e-06 -3.1309937e-05 2.8535773e-05 5.8638393e-06 -384.98645 0 1562500 -384.98645 -384.98645 -4.4298081e-09 -1.7033299e-07 1.997743e-07 -4.2730732e-08 -384.98645 0 1562518 -384.98645 -384.98645 3.9426366e-08 1.201867e-08 3.9841845e-08 6.6418584e-08 -384.98645 0 Loop time of 0.908814 on 1 procs for 797 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 = -384.985550806 -384.986445352 -384.986445352 Force two-norm initial, final = 0.337465 6.07365e-11 Force max component initial, final = 0.287273 5.12415e-11 Final line search alpha, max atom move = 1 5.12415e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77243 | 0.77243 | 0.77243 | 0.0 | 84.99 Neigh | 0.028982 | 0.028982 | 0.028982 | 0.0 | 3.19 Comm | 0.026323 | 0.026323 | 0.026323 | 0.0 | 2.90 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.09 Other | | 0.0801 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 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 : 1562518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562518 -385.00495 -385.00495 -43.126367 159.88258 -55.46759 -233.79409 -385.00495 0 1562600 -385.00529 -385.00529 -2.2595765 -2.0350691 -2.0960158 -2.6476447 -385.00529 0 1562700 -385.0053 -385.0053 0.41181144 1.859828 -0.14739336 -0.4770003 -385.0053 0 1562800 -385.0053 -385.0053 -0.65285683 -0.22709344 -1.3675986 -0.36387844 -385.0053 0 1562900 -385.0053 -385.0053 -0.030626415 0.11187681 -0.34600489 0.14224883 -385.0053 0 1563000 -385.0053 -385.0053 -0.041579214 -0.099095312 -0.022861846 -0.0027804844 -385.0053 0 1563100 -385.0053 -385.0053 0.014688548 0.010959308 -0.0077321309 0.040838466 -385.0053 0 1563200 -385.0053 -385.0053 0.022514401 -0.0036635328 0.0079027412 0.063303995 -385.0053 0 1563300 -385.0053 -385.0053 -0.00013952348 -3.5173299e-05 -0.00012021333 -0.0002631838 -385.0053 0 1563400 -385.0053 -385.0053 -6.7680707e-06 -2.2006864e-05 3.7346504e-05 -3.5643852e-05 -385.0053 0 1563500 -385.0053 -385.0053 -1.1700959e-07 1.6072511e-08 -1.3305803e-07 -2.3404325e-07 -385.0053 0 1563590 -385.0053 -385.0053 -1.3119661e-09 -1.5044914e-08 -2.9363472e-09 1.4045363e-08 -385.0053 0 Loop time of 1.27254 on 1 procs for 1072 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.004947613 -385.005296773 -385.005296773 Force two-norm initial, final = 0.23017 2.86533e-11 Force max component initial, final = 0.180318 1.16006e-11 Final line search alpha, max atom move = 1 1.16006e-11 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1037 | 1.1037 | 1.1037 | 0.0 | 86.73 Neigh | 0.01335 | 0.01335 | 0.01335 | 0.0 | 1.05 Comm | 0.03591 | 0.03591 | 0.03591 | 0.0 | 2.82 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 0.10 Other | | 0.1181 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 1563590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563590 -385.00965 -385.00965 7.0881921 115.58936 -44.696899 -49.627888 -385.00965 0 1563600 -385.00967 -385.00967 -41.233918 -50.557147 -41.918621 -31.225987 -385.00967 0 1563700 -385.00968 -385.00968 -0.49505474 -1.1651189 2.4685527 -2.788598 -385.00968 0 1563800 -385.00968 -385.00968 -0.079660996 0.081373868 -0.068020353 -0.2523365 -385.00968 0 1563900 -385.00968 -385.00968 0.023654065 -0.17595902 0.045894402 0.20102681 -385.00968 0 1563990 -385.00968 -385.00968 0.0060064624 0.0083961047 0.010112183 -0.00048890073 -385.00968 0 Loop time of 0.452345 on 1 procs for 400 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 = -385.009646304 -385.009680619 -385.009680619 Force two-norm initial, final = 0.104212 1.52101e-05 Force max component initial, final = 0.0891468 7.79952e-06 Final line search alpha, max atom move = 1 7.79952e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39341 | 0.39341 | 0.39341 | 0.0 | 86.97 Neigh | 0.0049019 | 0.0049019 | 0.0049019 | 0.0 | 1.08 Comm | 0.012705 | 0.012705 | 0.012705 | 0.0 | 2.81 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.02 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.10 Other | | 0.04082 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 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 : 1563990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563990 -384.99813 -384.99813 59.579549 56.350799 -33.148797 155.53665 -384.99813 0 1564000 -384.9983 -384.9983 -72.61622 -78.604718 -48.726262 -90.51768 -384.9983 0 1564100 -384.99833 -384.99833 0.11988756 -0.46415427 -1.0072466 1.8310635 -384.99833 0 1564200 -384.99833 -384.99833 0.51635184 0.11512493 1.4911435 -0.057212933 -384.99833 0 1564300 -384.99833 -384.99833 0.038749709 0.13085902 0.070924657 -0.085534545 -384.99833 0 1564400 -384.99833 -384.99833 -0.0064426272 -0.034174592 -0.027579104 0.042425815 -384.99833 0 1564500 -384.99833 -384.99833 0.00010223343 0.00035566065 -9.3951351e-05 4.4990981e-05 -384.99833 0 1564521 -384.99833 -384.99833 2.1996035e-05 -1.5853041e-05 -3.2258624e-05 0.00011409977 -384.99833 0 Loop time of 0.644584 on 1 procs for 531 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 = -384.998134146 -384.998333155 -384.998333155 Force two-norm initial, final = 0.138908 1.75307e-07 Force max component initial, final = 0.119957 8.79951e-08 Final line search alpha, max atom move = 1 8.79951e-08 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55265 | 0.55265 | 0.55265 | 0.0 | 85.74 Neigh | 0.013014 | 0.013014 | 0.013014 | 0.0 | 2.02 Comm | 0.018594 | 0.018594 | 0.018594 | 0.0 | 2.88 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.09 Other | | 0.05958 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 1564521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564521 -384.9716 -384.9716 109.75621 -5.7784772 -18.90992 353.95703 -384.9716 0 1564600 -384.97243 -384.97243 -3.9133764 -4.0871556 2.6203721 -10.273346 -384.97243 0 1564700 -384.97244 -384.97244 -0.47256194 -0.48282829 0.90967458 -1.8445321 -384.97244 0 1564800 -384.97244 -384.97244 0.036647867 0.15772417 -0.12216364 0.074383076 -384.97244 0 1564900 -384.97244 -384.97244 -0.011955623 0.029064867 -0.065168977 0.00023724129 -384.97244 0 1565000 -384.97244 -384.97244 -0.00043331175 -0.0012906096 -0.00041061655 0.00040129086 -384.97244 0 1565100 -384.97244 -384.97244 -1.8727637e-05 -1.6432275e-05 -2.6031077e-05 -1.371956e-05 -384.97244 0 1565200 -384.97244 -384.97244 -2.3125551e-08 -4.740483e-09 -5.4388158e-08 -1.0248014e-08 -384.97244 0 1565251 -384.97244 -384.97244 -1.4574299e-08 5.2401083e-09 -3.3686758e-08 -1.5276246e-08 -384.97244 0 Loop time of 0.867161 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 = -384.971604322 -384.972440528 -384.972440528 Force two-norm initial, final = 0.291014 3.17367e-11 Force max component initial, final = 0.273003 2.59857e-11 Final line search alpha, max atom move = 1 2.59857e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73749 | 0.73749 | 0.73749 | 0.0 | 85.05 Neigh | 0.025434 | 0.025434 | 0.025434 | 0.0 | 2.93 Comm | 0.02513 | 0.02513 | 0.02513 | 0.0 | 2.90 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.09 Other | | 0.07814 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 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 : 1565251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565251 -384.93341 -384.93341 146.38154 -68.419973 -7.500301 515.0649 -384.93341 0 1565300 -384.93504 -384.93504 1.5681156 28.468695 -45.239077 21.474729 -384.93504 0 1565400 -384.93509 -384.93509 2.4577144 0.77986666 3.6545239 2.9387525 -384.93509 0 1565500 -384.93509 -384.93509 -0.11377771 -0.40451096 0.34404215 -0.28086433 -384.93509 0 1565600 -384.93509 -384.93509 -0.43247268 -0.73678918 -0.36209097 -0.19853789 -384.93509 0 1565700 -384.93509 -384.93509 0.1036776 0.16236538 0.14599588 0.0026715241 -384.93509 0 1565800 -384.93509 -384.93509 0.0075120062 0.0037043017 0.0186663 0.00016541678 -384.93509 0 1565900 -384.93509 -384.93509 -0.0030253853 -0.0038771937 -0.0068703461 0.0016713838 -384.93509 0 1566000 -384.93509 -384.93509 -2.2132188e-06 -0.00034558854 0.00033966973 -7.2084336e-07 -384.93509 0 1566100 -384.93509 -384.93509 -1.8377826e-08 2.2421789e-07 -4.4860838e-07 1.6925701e-07 -384.93509 0 1566200 -384.93509 -384.93509 -3.9343491e-09 -5.4913769e-08 -1.0188262e-07 1.4499334e-07 -384.93509 0 1566228 -384.93509 -384.93509 2.4718353e-08 2.9820733e-08 4.4409194e-08 -7.4869178e-11 -384.93509 0 Loop time of 1.12228 on 1 procs for 977 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 = -384.933407454 -384.935090426 -384.935090426 Force two-norm initial, final = 0.425187 4.20384e-11 Force max component initial, final = 0.397306 3.42613e-11 Final line search alpha, max atom move = 1 3.42613e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96378 | 0.96378 | 0.96378 | 0.0 | 85.88 Neigh | 0.024612 | 0.024612 | 0.024612 | 0.0 | 2.19 Comm | 0.032275 | 0.032275 | 0.032275 | 0.0 | 2.88 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.10 Other | | 0.1003 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 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 : 1566228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566228 -384.88772 -384.88772 162.66477 -127.71452 -0.64581321 616.35465 -384.88772 0 1566300 -384.88996 -384.88996 17.961143 20.587682 21.323769 11.971978 -384.88996 0 1566400 -384.89 -384.89 5.3679732 12.205333 12.446747 -8.5481605 -384.89 0 1566500 -384.89001 -384.89001 2.3570894 4.3141111 4.2578041 -1.5006471 -384.89001 0 1566600 -384.89001 -384.89001 -0.26623247 -0.35077221 -0.2923579 -0.1555673 -384.89001 0 1566700 -384.89001 -384.89001 0.046451424 -0.14908941 -0.038837761 0.32728145 -384.89001 0 1566800 -384.89001 -384.89001 0.039026987 0.018273708 0.059804925 0.039002328 -384.89001 0 1566837 -384.89001 -384.89001 0.044507311 0.050891173 0.033144938 0.049485822 -384.89001 0 Loop time of 0.860571 on 1 procs for 609 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 = -384.887717859 -384.890008814 -384.890008814 Force two-norm initial, final = 0.514435 6.05764e-05 Force max component initial, final = 0.475514 3.9278e-05 Final line search alpha, max atom move = 1 3.9278e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63211 | 0.63211 | 0.63211 | 0.0 | 73.45 Neigh | 0.12962 | 0.12962 | 0.12962 | 0.0 | 15.06 Comm | 0.029512 | 0.029512 | 0.029512 | 0.0 | 3.43 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.09 Other | | 0.06843 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 226 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566837 -384.83816 -384.83816 162.2703 -173.1787 4.368017 655.62158 -384.83816 0 1566900 -384.84073 -384.84073 8.0398398 7.867923 6.2686412 9.9829553 -384.84073 0 1567000 -384.84075 -384.84075 0.24723999 -0.90793527 1.6074159 0.042239375 -384.84075 0 1567100 -384.84075 -384.84075 0.24390458 0.35309651 -0.066038941 0.44465619 -384.84075 0 1567200 -384.84075 -384.84075 0.63368165 -0.10841482 1.9403353 0.069124448 -384.84075 0 1567300 -384.84075 -384.84075 0.19215136 0.45551991 0.14477122 -0.023837061 -384.84075 0 1567400 -384.84075 -384.84075 0.025679667 0.029456003 0.050245357 -0.0026623579 -384.84075 0 1567500 -384.84075 -384.84075 0.015081726 0.032209418 0.020170924 -0.0071351629 -384.84075 0 1567600 -384.84075 -384.84075 -0.023660231 -0.012663665 -0.050951121 -0.0073659064 -384.84075 0 1567700 -384.84075 -384.84075 -0.00025667156 -0.0012676122 0.0012852439 -0.00078764634 -384.84075 0 1567800 -384.84075 -384.84075 -3.1777418e-06 -2.4193641e-06 -4.2289586e-06 -2.8849029e-06 -384.84075 0 1567900 -384.84075 -384.84075 -2.0908175e-09 -6.3409735e-08 9.4813241e-09 4.7655959e-08 -384.84075 0 1567935 -384.84075 -384.84075 6.5175764e-09 8.5816442e-09 7.4853978e-09 3.4856872e-09 -384.84075 0 Loop time of 1.27782 on 1 procs for 1098 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 = -384.838158665 -384.840754325 -384.840754325 Force two-norm initial, final = 0.553799 9.73798e-12 Force max component initial, final = 0.505891 6.62467e-12 Final line search alpha, max atom move = 1 6.62467e-12 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0975 | 1.0975 | 1.0975 | 0.0 | 85.89 Neigh | 0.026447 | 0.026447 | 0.026447 | 0.0 | 2.07 Comm | 0.036707 | 0.036707 | 0.036707 | 0.0 | 2.87 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 0.09 Other | | 0.1158 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 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 : 1567935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567935 -384.78799 -384.78799 165.53636 -186.05174 12.289273 670.37155 -384.78799 0 1568000 -384.79053 -384.79053 -22.555229 -28.831543 -29.492349 -9.3417948 -384.79053 0 1568100 -384.79057 -384.79057 -3.2023167 -6.8510229 -7.0259064 4.2699792 -384.79057 0 1568200 -384.79058 -384.79058 -3.2450506 -5.5247181 -5.593393 1.3829594 -384.79058 0 1568300 -384.79058 -384.79058 -0.074708563 0.037712097 -0.20293112 -0.058906664 -384.79058 0 1568400 -384.79058 -384.79058 -0.24923735 -0.67426609 0.028445469 -0.10189144 -384.79058 0 1568500 -384.79058 -384.79058 -0.12539792 0.064935847 -0.12273439 -0.31839522 -384.79058 0 1568600 -384.79058 -384.79058 -0.060898948 -0.12928689 -0.018490918 -0.03491903 -384.79058 0 1568700 -384.79058 -384.79058 -0.0043327542 -0.014745088 -0.0081748741 0.0099217 -384.79058 0 1568800 -384.79058 -384.79058 -0.0031799905 0.0012162052 -0.0083706249 -0.0023855518 -384.79058 0 1568900 -384.79058 -384.79058 -0.0018347841 -0.00073311232 -0.0025098511 -0.0022613888 -384.79058 0 1569000 -384.79058 -384.79058 6.3739277e-06 -1.5925946e-05 -1.3080702e-05 4.8128431e-05 -384.79058 0 1569098 -384.79058 -384.79058 -2.9543683e-08 -3.6291354e-08 -2.8973065e-08 -2.3366631e-08 -384.79058 0 Loop time of 1.42553 on 1 procs for 1163 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 = -384.787986185 -384.790579657 -384.790579657 Force two-norm initial, final = 0.567757 4.58639e-11 Force max component initial, final = 0.517367 2.80203e-11 Final line search alpha, max atom move = 1 2.80203e-11 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1493 | 1.1493 | 1.1493 | 0.0 | 80.62 Neigh | 0.10739 | 0.10739 | 0.10739 | 0.0 | 7.53 Comm | 0.044473 | 0.044473 | 0.044473 | 0.0 | 3.12 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.0013416 | 0.0013416 | 0.0013416 | 0.0 | 0.09 Other | | 0.1229 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 Neighbor list builds = 202 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569098 -384.74017 -384.74017 171.32292 -160.45859 20.314745 654.11261 -384.74017 0 1569100 -384.74037 -384.74037 35.341916 97.655619 93.585597 -85.215467 -384.74037 0 1569200 -384.74258 -384.74258 1.4705628 0.59379988 5.9209227 -2.1030341 -384.74258 0 1569300 -384.74259 -384.74259 0.064835966 0.36858629 -0.36291657 0.18883818 -384.74259 0 1569400 -384.74259 -384.74259 -0.51479658 -0.79045292 -0.21660728 -0.53732953 -384.74259 0 1569500 -384.74259 -384.74259 0.021858485 0.042028663 0.040845289 -0.017298498 -384.74259 0 1569600 -384.74259 -384.74259 0.017501102 0.013391068 0.02025677 0.018855467 -384.74259 0 1569700 -384.74259 -384.74259 0.0051249527 -0.016387539 0.014448628 0.01731377 -384.74259 0 1569800 -384.74259 -384.74259 0.010568494 0.012825882 0.0078882759 0.010991324 -384.74259 0 1569900 -384.74259 -384.74259 -1.866005e-06 -2.089368e-05 -3.6388331e-06 1.8934498e-05 -384.74259 0 1570000 -384.74259 -384.74259 -2.888225e-07 7.2318471e-07 -6.0008051e-07 -9.895717e-07 -384.74259 0 1570030 -384.74259 -384.74259 1.4980352e-07 1.4519771e-07 1.4320043e-07 1.6101243e-07 -384.74259 0 Loop time of 1.10539 on 1 procs for 932 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 = -384.740173608 -384.742585965 -384.742585965 Force two-norm initial, final = 0.549045 2.01518e-10 Force max component initial, final = 0.504907 1.24264e-10 Final line search alpha, max atom move = 1 1.24264e-10 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94036 | 0.94036 | 0.94036 | 0.0 | 85.07 Neigh | 0.032566 | 0.032566 | 0.032566 | 0.0 | 2.95 Comm | 0.03221 | 0.03221 | 0.03221 | 0.0 | 2.91 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 0.10 Other | | 0.09896 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 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 : 1570030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570030 -384.69734 -384.69734 185.25727 -98.865262 27.645866 626.99121 -384.69734 0 1570100 -384.69935 -384.69935 -22.329106 -29.28552 -28.422194 -9.2796026 -384.69935 0 1570200 -384.6994 -384.6994 -7.4447161 -12.654194 -13.596968 3.9170137 -384.6994 0 1570300 -384.6994 -384.6994 -3.3438493 -5.2901721 -5.7191278 0.97775209 -384.6994 0 1570400 -384.69941 -384.69941 -0.085118084 -0.11156819 -0.21647222 0.07268616 -384.69941 0 1570500 -384.69941 -384.69941 -0.35756398 -1.2354304 -0.10293408 0.26567254 -384.69941 0 1570600 -384.69941 -384.69941 -0.56136817 -0.69460152 -0.33812539 -0.65137759 -384.69941 0 1570700 -384.69941 -384.69941 0.14097679 0.097194688 0.10445884 0.22127685 -384.69941 0 1570800 -384.69941 -384.69941 -0.094078733 -0.040774058 -0.10735137 -0.13411077 -384.69941 0 1570900 -384.69941 -384.69941 -0.10391757 -0.016458953 -0.10826168 -0.18703207 -384.69941 0 1571000 -384.69941 -384.69941 -0.047816798 -0.015347476 -0.055427008 -0.072675909 -384.69941 0 1571100 -384.69941 -384.69941 0.0068008702 -0.0096701922 0.011312142 0.01876066 -384.69941 0 1571200 -384.69941 -384.69941 -0.0043886458 -0.0032021874 -0.0051646977 -0.0047990521 -384.69941 0 1571300 -384.69941 -384.69941 1.782406e-06 -3.0959726e-05 8.1578193e-06 2.8149124e-05 -384.69941 0 1571400 -384.69941 -384.69941 7.8420515e-08 1.0862465e-07 5.9654363e-08 6.6982529e-08 -384.69941 0 1571471 -384.69941 -384.69941 -3.1427073e-09 -2.1098529e-09 4.692837e-09 -1.2011106e-08 -384.69941 0 Loop time of 1.76805 on 1 procs for 1441 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 = -384.697339679 -384.699405758 -384.699405758 Force two-norm initial, final = 0.516653 1.48878e-11 Force max component initial, final = 0.484071 9.27197e-12 Final line search alpha, max atom move = 1 9.27197e-12 Iterations, force evaluations = 1441 2882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4529 | 1.4529 | 1.4529 | 0.0 | 82.18 Neigh | 0.10425 | 0.10425 | 0.10425 | 0.0 | 5.90 Comm | 0.053928 | 0.053928 | 0.053928 | 0.0 | 3.05 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.02 Modify | 0.001652 | 0.001652 | 0.001652 | 0.0 | 0.09 Other | | 0.155 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 194 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571471 -384.66124 -384.66124 184.10999 -39.356049 25.106432 566.57958 -384.66124 0 1571500 -384.66278 -384.66278 -5.0535597 31.219905 -13.115571 -33.265013 -384.66278 0 1571600 -384.66288 -384.66288 -1.0349123 -3.1968274 0.069771063 0.022319453 -384.66288 0 1571700 -384.66288 -384.66288 0.3977091 -1.0796456 -1.0477451 3.320518 -384.66288 0 1571800 -384.66289 -384.66289 0.059426105 0.041318455 0.072062109 0.064897751 -384.66289 0 1571900 -384.66289 -384.66289 0.013540596 -0.13150862 0.013595208 0.1585352 -384.66289 0 1571924 -384.66289 -384.66289 -0.0013625384 -0.0047701138 0.028575294 -0.027892795 -384.66289 0 Loop time of 0.54699 on 1 procs for 453 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 = -384.661241945 -384.662885239 -384.662885239 Force two-norm initial, final = 0.461078 3.15228e-05 Force max component initial, final = 0.43752 2.20714e-05 Final line search alpha, max atom move = 1 2.20714e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44434 | 0.44434 | 0.44434 | 0.0 | 81.23 Neigh | 0.038518 | 0.038518 | 0.038518 | 0.0 | 7.04 Comm | 0.016908 | 0.016908 | 0.016908 | 0.0 | 3.09 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.09 Other | | 0.04663 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571924 -384.63278 -384.63278 158.97877 -12.774097 16.395509 473.31489 -384.63278 0 1572000 -384.63385 -384.63385 12.209952 6.5236238 6.092862 24.013371 -384.63385 0 1572100 -384.63387 -384.63387 3.4645622 0.51357145 0.28475847 9.5953568 -384.63387 0 1572200 -384.63387 -384.63387 1.2111149 -0.54425245 -0.64842143 4.8260187 -384.63387 0 1572300 -384.63387 -384.63387 0.42788622 0.44181647 0.31161935 0.53022285 -384.63387 0 1572400 -384.63387 -384.63387 -0.0030238423 -0.031301468 0.012493533 0.0097364077 -384.63387 0 1572500 -384.63387 -384.63387 0.0035074696 0.005776996 -0.014480859 0.019226272 -384.63387 0 1572600 -384.63387 -384.63387 0.0042049174 0.0147861 -0.0050471594 0.0028758118 -384.63387 0 1572700 -384.63387 -384.63387 -0.0040140795 -0.0019722966 -0.0058182264 -0.0042517153 -384.63387 0 1572800 -384.63387 -384.63387 -0.00020072884 0.00011225953 -0.00051740122 -0.00019704484 -384.63387 0 1572851 -384.63387 -384.63387 0.00010697255 0.00015180805 7.2144894e-05 9.696471e-05 -384.63387 0 Loop time of 1.10835 on 1 procs for 927 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 = -384.632780376 -384.633867949 -384.633867949 Force two-norm initial, final = 0.382858 1.5239e-07 Force max component initial, final = 0.365583 1.17281e-07 Final line search alpha, max atom move = 1 1.17281e-07 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91099 | 0.91099 | 0.91099 | 0.0 | 82.19 Neigh | 0.066215 | 0.066215 | 0.066215 | 0.0 | 5.97 Comm | 0.033687 | 0.033687 | 0.033687 | 0.0 | 3.04 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.10 Other | | 0.09622 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 120 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572851 -384.61199 -384.61199 114.87839 -24.750516 6.5467323 362.83897 -384.61199 0 1572900 -384.61256 -384.61256 -5.8084448 -6.2418029 -3.6101105 -7.5734211 -384.61256 0 1573000 -384.61258 -384.61258 -1.898521 -0.87650333 -0.91892871 -3.9001309 -384.61258 0 1573100 -384.61258 -384.61258 -0.82050981 0.042498061 0.0059543236 -2.5099818 -384.61258 0 1573200 -384.61258 -384.61258 -0.061813728 0.012360051 -0.10316669 -0.094634544 -384.61258 0 1573300 -384.61258 -384.61258 -0.077584978 -0.07364481 -0.097872554 -0.061237571 -384.61258 0 1573400 -384.61258 -384.61258 0.02376309 0.00071122038 0.045682388 0.024895661 -384.61258 0 1573500 -384.61258 -384.61258 0.0079806777 0.0023101473 0.0079123934 0.013719492 -384.61258 0 1573600 -384.61258 -384.61258 -0.0014643787 0.00078517962 -0.0044117809 -0.00076653478 -384.61258 0 1573673 -384.61258 -384.61258 2.8514357e-07 1.377741e-06 3.1528949e-06 -3.6752052e-06 -384.61258 0 Loop time of 0.973886 on 1 procs for 822 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 = -384.611989381 -384.612584698 -384.612584698 Force two-norm initial, final = 0.292505 9.7898e-09 Force max component initial, final = 0.280303 2.83902e-09 Final line search alpha, max atom move = 1 2.83902e-09 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8264 | 0.8264 | 0.8264 | 0.0 | 84.86 Neigh | 0.029492 | 0.029492 | 0.029492 | 0.0 | 3.03 Comm | 0.028325 | 0.028325 | 0.028325 | 0.0 | 2.91 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.10 Other | | 0.08856 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 52 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 : 1573673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573673 -384.59906 -384.59906 68.211919 -36.325219 -0.38258558 241.34356 -384.59906 0 1573700 -384.59928 -384.59928 -0.67606428 0.75032256 -6.2174284 3.438913 -384.59928 0 1573800 -384.5993 -384.5993 0.2396247 -0.84064105 -0.44361704 2.0031322 -384.5993 0 1573900 -384.5993 -384.5993 0.17576812 0.24048862 -0.13346232 0.42027806 -384.5993 0 1574000 -384.5993 -384.5993 -0.0078040103 -0.015039064 -0.0039370557 -0.0044359108 -384.5993 0 1574100 -384.5993 -384.5993 0.0013806938 0.0020631853 0.0013991427 0.00067975337 -384.5993 0 1574200 -384.5993 -384.5993 8.6665393e-06 8.7418632e-06 8.6283256e-06 8.6294292e-06 -384.5993 0 1574300 -384.5993 -384.5993 3.1640863e-08 -1.2157669e-07 1.9111941e-07 2.5379868e-08 -384.5993 0 1574307 -384.5993 -384.5993 -1.3988782e-08 -1.4265769e-08 -1.2598679e-08 -1.5101898e-08 -384.5993 0 Loop time of 0.714492 on 1 procs for 634 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 = -384.599056846 -384.599303558 -384.599303558 Force two-norm initial, final = 0.194661 2.46043e-11 Force max component initial, final = 0.186471 1.16676e-11 Final line search alpha, max atom move = 1 1.16676e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6071 | 0.6071 | 0.6071 | 0.0 | 84.97 Neigh | 0.022035 | 0.022035 | 0.022035 | 0.0 | 3.08 Comm | 0.020847 | 0.020847 | 0.020847 | 0.0 | 2.92 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.09 Other | | 0.06372 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 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 : 1574307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574307 -384.59431 -384.59431 45.431464 -3.5847924 2.7203669 137.15882 -384.59431 0 1574400 -384.59437 -384.59437 -0.1697572 -0.25730542 0.034394098 -0.28636029 -384.59437 0 1574500 -384.59437 -384.59437 0.22423979 0.51091089 0.15762293 0.0041855455 -384.59437 0 1574600 -384.59437 -384.59437 0.20744094 0.038137384 0.45139653 0.13278891 -384.59437 0 1574700 -384.59437 -384.59437 0.0005155627 0.021697617 0.013455895 -0.033606824 -384.59437 0 1574800 -384.59437 -384.59437 0.0038818565 0.00066375213 0.0062355256 0.0047462919 -384.59437 0 1574900 -384.59437 -384.59437 0.0038419225 0.014546669 0.0010150039 -0.0040359052 -384.59437 0 1575000 -384.59437 -384.59437 0.00052989623 -0.00023720082 0.0012573558 0.00056953375 -384.59437 0 1575100 -384.59437 -384.59437 -7.5589273e-08 -1.3878782e-06 -1.4948027e-06 2.6559131e-06 -384.59437 0 1575200 -384.59437 -384.59437 -9.4044205e-09 3.1255056e-08 -1.2530958e-08 -4.693736e-08 -384.59437 0 1575211 -384.59437 -384.59437 -5.8792089e-09 -9.3262399e-09 -2.8838811e-09 -5.4275056e-09 -384.59437 0 Loop time of 1.05176 on 1 procs for 904 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 = -384.594312544 -384.594372005 -384.594372005 Force two-norm initial, final = 0.108176 8.9961e-12 Force max component initial, final = 0.105983 7.20691e-12 Final line search alpha, max atom move = 1 7.20691e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91353 | 0.91353 | 0.91353 | 0.0 | 86.86 Neigh | 0.0085359 | 0.0085359 | 0.0085359 | 0.0 | 0.81 Comm | 0.029732 | 0.029732 | 0.029732 | 0.0 | 2.83 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.10 Other | | 0.09871 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 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 : 1575211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575211 -384.59789 -384.59789 27.654026 50.803531 8.8063432 23.352202 -384.59789 0 1575300 -384.5979 -384.5979 1.5888762 1.7791176 2.6273379 0.36017315 -384.5979 0 1575400 -384.5979 -384.5979 -0.040730832 0.26111353 -0.80095792 0.4176519 -384.5979 0 1575500 -384.5979 -384.5979 -0.028327863 0.094487227 -0.15423381 -0.025237009 -384.5979 0 1575600 -384.5979 -384.5979 0.0002225269 0.00088666766 6.2431695e-05 -0.00028151864 -384.5979 0 1575699 -384.5979 -384.5979 -0.00013737115 6.7576335e-05 -0.00035920105 -0.00012048873 -384.5979 0 Loop time of 0.554161 on 1 procs for 488 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 = -384.597888453 -384.597899542 -384.597899542 Force two-norm initial, final = 0.0453963 3.76029e-07 Force max component initial, final = 0.0392583 2.77582e-07 Final line search alpha, max atom move = 1 2.77582e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48388 | 0.48388 | 0.48388 | 0.0 | 87.32 Neigh | 0.0025458 | 0.0025458 | 0.0025458 | 0.0 | 0.46 Comm | 0.015798 | 0.015798 | 0.015798 | 0.0 | 2.85 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.01 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.09 Other | | 0.05135 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 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 : 1575699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575699 -384.60946 -384.60946 -6.7125362 71.180444 11.348577 -102.66663 -384.60946 0 1575700 -384.60947 -384.60947 13.458342 6.7678188 1.9484929 31.658715 -384.60947 0 1575800 -384.60958 -384.60958 3.5890786 5.6992091 5.8041184 -0.73609185 -384.60958 0 1575900 -384.60958 -384.60958 2.6408778 3.6237092 3.5513023 0.74762175 -384.60958 0 1576000 -384.60958 -384.60958 0.13455562 0.38583433 0.37336488 -0.35553234 -384.60958 0 1576100 -384.60958 -384.60958 0.043388215 -0.15623708 -0.042709402 0.32911112 -384.60958 0 1576200 -384.60958 -384.60958 0.13297592 0.072807713 0.12185433 0.2042657 -384.60958 0 1576300 -384.60958 -384.60958 -0.060256363 -0.15274726 0.067589326 -0.095611156 -384.60958 0 1576347 -384.60958 -384.60958 0.012627837 0.061819107 0.0037927036 -0.0277283 -384.60958 0 Loop time of 0.726615 on 1 procs for 648 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 = -384.609464871 -384.609579911 -384.609579911 Force two-norm initial, final = 0.104112 6.26625e-05 Force max component initial, final = 0.0793371 4.77678e-05 Final line search alpha, max atom move = 1 4.77678e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63074 | 0.63074 | 0.63074 | 0.0 | 86.80 Neigh | 0.0080826 | 0.0080826 | 0.0080826 | 0.0 | 1.11 Comm | 0.020548 | 0.020548 | 0.020548 | 0.0 | 2.83 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.10 Other | | 0.06636 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 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 : 1576347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576347 -384.62858 -384.62858 -70.937935 41.834379 3.7783299 -258.42651 -384.62858 0 1576400 -384.62898 -384.62898 -14.038165 -8.2643885 -7.4987387 -26.351368 -384.62898 0 1576500 -384.62901 -384.62901 -4.1933429 -1.8093631 -1.6968924 -9.0737732 -384.62901 0 1576600 -384.62901 -384.62901 -1.8667342 -0.1764452 -0.18123216 -5.2425252 -384.62901 0 1576700 -384.62901 -384.62901 -0.67348155 -0.72863501 -0.73167994 -0.56012969 -384.62901 0 1576800 -384.62901 -384.62901 -0.10224555 -0.2383243 0.17302525 -0.2414376 -384.62901 0 1576846 -384.62901 -384.62901 0.019659425 0.08541314 -0.08992196 0.063487095 -384.62901 0 Loop time of 0.680258 on 1 procs for 499 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 = -384.628579422 -384.629012245 -384.629012245 Force two-norm initial, final = 0.214221 0.000124245 Force max component initial, final = 0.199697 6.94786e-05 Final line search alpha, max atom move = 1 6.94786e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5092 | 0.5092 | 0.5092 | 0.0 | 74.85 Neigh | 0.092419 | 0.092419 | 0.092419 | 0.0 | 13.59 Comm | 0.022929 | 0.022929 | 0.022929 | 0.0 | 3.37 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.08 Other | | 0.05506 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 164 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576846 -384.6552 -384.6552 -135.49546 10.001088 -8.615929 -407.87153 -384.6552 0 1576900 -384.65611 -384.65611 29.97096 15.921435 6.7558272 67.235616 -384.65611 0 1577000 -384.65616 -384.65616 -1.4530931 1.557189 2.7999203 -8.7163887 -384.65616 0 1577100 -384.65616 -384.65616 -0.51153214 -0.48735149 -0.74902632 -0.2982186 -384.65616 0 1577200 -384.65616 -384.65616 -0.016043321 -0.016385983 -0.018562702 -0.013181276 -384.65616 0 1577233 -384.65616 -384.65616 -0.00045752705 7.0853649e-05 -0.0067326388 0.005289204 -384.65616 0 Loop time of 0.484877 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 = energy tolerance Energy initial, next-to-last, final = -384.655201466 -384.656157768 -384.656157768 Force two-norm initial, final = 0.331024 8.08812e-06 Force max component initial, final = 0.315147 5.20099e-06 Final line search alpha, max atom move = 1 5.20099e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37513 | 0.37513 | 0.37513 | 0.0 | 77.37 Neigh | 0.05303 | 0.05303 | 0.05303 | 0.0 | 10.94 Comm | 0.01593 | 0.01593 | 0.01593 | 0.0 | 3.29 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.08 Other | | 0.0403 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577233 -384.6896 -384.6896 -177.38302 16.894714 -20.999685 -528.04408 -384.6896 0 1577300 -384.69106 -384.69106 -18.970556 -1.4822115 -5.0974943 -50.331961 -384.69106 0 1577400 -384.69111 -384.69111 -10.960569 -5.9960252 -6.1266065 -20.759074 -384.69111 0 1577500 -384.69113 -384.69113 -4.4043496 -2.1653947 -2.1327515 -8.9149025 -384.69113 0 1577600 -384.69113 -384.69113 3.0596271 3.9066141 3.6673801 1.6048872 -384.69113 0 1577700 -384.69113 -384.69113 0.1857152 0.20169031 0.19003958 0.16541572 -384.69113 0 1577800 -384.69113 -384.69113 -0.0097497586 -0.012147068 -0.013995379 -0.0031068292 -384.69113 0 1577896 -384.69113 -384.69113 0.0059354665 0.0091286157 0.0045954548 0.004082329 -384.69113 0 Loop time of 0.907266 on 1 procs for 663 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 = -384.689600583 -384.691127837 -384.691127837 Force two-norm initial, final = 0.427523 8.7603e-06 Force max component initial, final = 0.407928 7.05012e-06 Final line search alpha, max atom move = 1 7.05012e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6686 | 0.6686 | 0.6686 | 0.0 | 73.69 Neigh | 0.13354 | 0.13354 | 0.13354 | 0.0 | 14.72 Comm | 0.031208 | 0.031208 | 0.031208 | 0.0 | 3.44 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.08 Other | | 0.07302 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 236 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577896 -384.73142 -384.73142 -187.69047 66.051529 -22.114667 -607.00829 -384.73142 0 1577900 -384.73247 -384.73247 -753.95388 -886.8327 -565.20999 -809.81896 -384.73247 0 1578000 -384.73352 -384.73352 -1.4779725 -3.0087956 0.45968879 -1.8848106 -384.73352 0 1578100 -384.73352 -384.73352 1.4546824 -0.13972184 3.8630092 0.64075997 -384.73352 0 1578200 -384.73352 -384.73352 0.033749687 0.089519055 0.096507115 -0.084777108 -384.73352 0 1578300 -384.73352 -384.73352 0.0092436488 0.015221709 0.022250517 -0.009741279 -384.73352 0 1578400 -384.73352 -384.73352 -0.00098400083 0.00015088997 -0.00026639381 -0.0028364986 -384.73352 0 1578500 -384.73352 -384.73352 -7.7212497e-05 -0.00020542777 -0.00015845589 0.00013224617 -384.73352 0 1578600 -384.73352 -384.73352 -6.8406642e-08 -9.9163929e-06 1.0771894e-05 -1.0607214e-06 -384.73352 0 1578695 -384.73352 -384.73352 -2.2222952e-09 -4.8249703e-09 1.2812835e-08 -1.465475e-08 -384.73352 0 Loop time of 0.949787 on 1 procs for 799 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 = -384.731420348 -384.733517697 -384.733517697 Force two-norm initial, final = 0.494046 1.99547e-11 Force max component initial, final = 0.468827 1.13201e-11 Final line search alpha, max atom move = 1 1.13201e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7986 | 0.7986 | 0.7986 | 0.0 | 84.08 Neigh | 0.035694 | 0.035694 | 0.035694 | 0.0 | 3.76 Comm | 0.028314 | 0.028314 | 0.028314 | 0.0 | 2.98 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.10 Other | | 0.0861 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578695 -384.77934 -384.77934 -186.56373 117.20354 -19.746073 -657.14864 -384.77934 0 1578700 -384.78099 -384.78099 174.36742 271.22936 480.32839 -228.45549 -384.78099 0 1578800 -384.78173 -384.78173 -14.733375 -34.785741 -35.718743 26.304358 -384.78173 0 1578900 -384.78179 -384.78179 -7.840391 -16.75402 -18.051036 11.283883 -384.78179 0 1579000 -384.7818 -384.7818 -2.8267973 -5.0926023 -5.4485838 2.0607944 -384.7818 0 1579100 -384.7818 -384.7818 0.19498176 -2.4335652 0.90797984 2.1105306 -384.7818 0 1579200 -384.7818 -384.7818 -0.49505163 -0.70815073 -0.32017873 -0.45682544 -384.7818 0 1579300 -384.7818 -384.7818 -0.092440565 -0.13682238 -0.074894604 -0.06560471 -384.7818 0 1579400 -384.7818 -384.7818 -0.38039299 -0.10580019 -0.90419941 -0.13117938 -384.7818 0 1579500 -384.7818 -384.7818 -0.083769473 -0.16809428 0.064422199 -0.14763634 -384.7818 0 1579600 -384.7818 -384.7818 -0.041868176 -0.068617762 -0.041281895 -0.015704872 -384.7818 0 1579700 -384.7818 -384.7818 -0.13187845 -0.013039108 -0.13006722 -0.25252902 -384.7818 0 1579800 -384.7818 -384.7818 0.012749145 0.020494075 0.030995447 -0.013242086 -384.7818 0 1579900 -384.7818 -384.7818 0.00093612037 0.0033123797 -0.0012172819 0.00071326325 -384.7818 0 1580000 -384.7818 -384.7818 0.002753179 0.0049158707 0.00026946725 0.0030741989 -384.7818 0 1580100 -384.7818 -384.7818 0.00014746925 0.00096070924 -0.000152152 -0.00036614948 -384.7818 0 1580200 -384.7818 -384.7818 -5.7777057e-08 -1.1768011e-07 -2.2195404e-08 -3.3455659e-08 -384.7818 0 1580258 -384.7818 -384.7818 6.6714206e-08 1.5946399e-08 1.1510093e-07 6.9095285e-08 -384.7818 0 Loop time of 1.89554 on 1 procs for 1563 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 = -384.779343667 -384.781804589 -384.781804589 Force two-norm initial, final = 0.540295 1.04736e-10 Force max component initial, final = 0.507429 8.88574e-11 Final line search alpha, max atom move = 1 8.88574e-11 Iterations, force evaluations = 1563 3126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5273 | 1.5273 | 1.5273 | 0.0 | 80.57 Neigh | 0.14162 | 0.14162 | 0.14162 | 0.0 | 7.47 Comm | 0.059851 | 0.059851 | 0.059851 | 0.0 | 3.16 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.02 Modify | 0.0017533 | 0.0017533 | 0.0017533 | 0.0 | 0.09 Other | | 0.1647 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 258 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580258 -384.83088 -384.83088 -178.33308 148.03106 -14.025062 -669.00523 -384.83088 0 1580300 -384.83343 -384.83343 2.0533056 5.3520736 9.1586458 -8.3508028 -384.83343 0 1580400 -384.83355 -384.83355 -1.536543 -1.883907 -1.7332783 -0.99244361 -384.83355 0 1580500 -384.83355 -384.83355 0.48370206 0.32562558 0.45129961 0.67418098 -384.83355 0 1580600 -384.83355 -384.83355 0.15749628 0.29289718 0.11097894 0.068612706 -384.83355 0 1580700 -384.83355 -384.83355 0.051602984 0.024881005 0.084608995 0.045318951 -384.83355 0 1580800 -384.83355 -384.83355 0.092742409 0.14582235 0.0020027029 0.13040218 -384.83355 0 1580900 -384.83355 -384.83355 0.042646253 0.072316994 -0.0083492494 0.063971014 -384.83355 0 1581000 -384.83355 -384.83355 0.0049830206 0.0032671369 -0.0028099826 0.014491908 -384.83355 0 1581100 -384.83355 -384.83355 1.9276637e-05 1.4359791e-05 2.1669935e-05 2.1800186e-05 -384.83355 0 1581147 -384.83355 -384.83355 1.147812e-06 3.2662858e-06 5.0663654e-06 -4.8892152e-06 -384.83355 0 Loop time of 1.0246 on 1 procs for 889 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 = -384.830883607 -384.833547447 -384.833547447 Force two-norm initial, final = 0.554815 6.28132e-09 Force max component initial, final = 0.516465 3.9104e-09 Final line search alpha, max atom move = 1 3.9104e-09 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86035 | 0.86035 | 0.86035 | 0.0 | 83.97 Neigh | 0.040187 | 0.040187 | 0.040187 | 0.0 | 3.92 Comm | 0.030609 | 0.030609 | 0.030609 | 0.0 | 2.99 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.10 Other | | 0.09225 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 77 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581147 -384.88297 -384.88297 -180.84966 143.51738 -15.214943 -670.85142 -384.88297 0 1581200 -384.88558 -384.88558 -29.735485 -47.154617 -57.774195 15.722357 -384.88558 0 1581300 -384.88567 -384.88567 -1.9406122 1.8846001 -2.7912393 -4.9151973 -384.88567 0 1581400 -384.88567 -384.88567 0.8525449 1.7584322 0.64427469 0.15492777 -384.88567 0 1581500 -384.88567 -384.88567 2.7998416 3.8268587 1.283945 3.288721 -384.88567 0 1581600 -384.88567 -384.88567 0.17379258 0.19322518 0.16456569 0.16358686 -384.88567 0 1581700 -384.88567 -384.88567 -0.0074796894 0.054472789 -0.036165358 -0.040746498 -384.88567 0 1581800 -384.88567 -384.88567 -0.00010010373 0.00050108795 0.0010340083 -0.0018354074 -384.88567 0 1581900 -384.88567 -384.88567 -3.4482476e-06 1.4775921e-05 1.1631474e-05 -3.6752137e-05 -384.88567 0 1582000 -384.88567 -384.88567 2.3497778e-08 1.9068109e-08 3.7230877e-08 1.4194348e-08 -384.88567 0 1582063 -384.88567 -384.88567 -2.2559911e-09 -2.8589933e-09 -2.4307307e-09 -1.4782494e-09 -384.88567 0 Loop time of 1.06935 on 1 procs for 916 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 = -384.882971686 -384.885668384 -384.885668384 Force two-norm initial, final = 0.555665 3.63415e-12 Force max component initial, final = 0.517777 2.20559e-12 Final line search alpha, max atom move = 1 2.20559e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90113 | 0.90113 | 0.90113 | 0.0 | 84.27 Neigh | 0.037433 | 0.037433 | 0.037433 | 0.0 | 3.50 Comm | 0.031993 | 0.031993 | 0.031993 | 0.0 | 2.99 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.09 Other | | 0.0976 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582063 -384.93233 -384.93233 -180.4102 112.80847 -19.699629 -634.33945 -384.93233 0 1582100 -384.93466 -384.93466 -9.4009338 -14.55133 1.9962791 -15.647751 -384.93466 0 1582200 -384.93475 -384.93475 -2.7887609 -0.60083635 -1.463864 -6.3015825 -384.93475 0 1582300 -384.93476 -384.93476 -0.14272037 0.74784525 -0.09013452 -1.0858718 -384.93476 0 1582400 -384.93476 -384.93476 -0.023135843 -0.028944937 -0.024511353 -0.015951238 -384.93476 0 1582500 -384.93476 -384.93476 -0.0023320619 -0.003986109 -0.0072256592 0.0042155826 -384.93476 0 1582600 -384.93476 -384.93476 -1.5346994e-05 5.6451056e-06 3.7950349e-07 -5.206559e-05 -384.93476 0 1582700 -384.93476 -384.93476 -4.6098117e-07 -5.5559265e-07 -6.6850917e-07 -1.5884169e-07 -384.93476 0 1582800 -384.93476 -384.93476 1.0711705e-06 6.5450736e-07 1.5330778e-06 1.0259265e-06 -384.93476 0 1582817 -384.93476 -384.93476 1.094938e-08 -2.7595469e-09 1.6876579e-08 1.8731108e-08 -384.93476 0 Loop time of 0.87716 on 1 procs for 754 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 = -384.932325967 -384.934756123 -384.934756123 Force two-norm initial, final = 0.521936 2.87188e-11 Force max component initial, final = 0.48949 1.44572e-11 Final line search alpha, max atom move = 1 1.44572e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7319 | 0.7319 | 0.7319 | 0.0 | 83.44 Neigh | 0.039347 | 0.039347 | 0.039347 | 0.0 | 4.49 Comm | 0.026457 | 0.026457 | 0.026457 | 0.0 | 3.02 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.09 Other | | 0.07847 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582817 -384.97512 -384.97512 -171.15143 63.737519 -23.622443 -553.56936 -384.97512 0 1582900 -384.97693 -384.97693 -9.6641324 14.018744 -7.9623067 -35.048835 -384.97693 0 1583000 -384.97696 -384.97696 7.5360846 5.1490001 7.9526569 9.5065968 -384.97696 0 1583100 -384.97696 -384.97696 -0.16876053 -1.7001115 1.1901362 0.0036937178 -384.97696 0 1583200 -384.97696 -384.97696 -0.03771691 -0.31646839 0.33036637 -0.1270487 -384.97696 0 1583300 -384.97696 -384.97696 0.031440921 0.042029127 0.019838344 0.032455294 -384.97696 0 1583400 -384.97696 -384.97696 0.00099979924 -0.0019473507 0.005252433 -0.00030568456 -384.97696 0 1583500 -384.97696 -384.97696 0.00011258855 5.9191052e-05 0.00015396831 0.00012460629 -384.97696 0 1583600 -384.97696 -384.97696 1.0685269e-07 1.0526606e-07 4.8980147e-08 1.6631188e-07 -384.97696 0 1583632 -384.97696 -384.97696 -1.0488089e-09 1.2702798e-08 -2.5326359e-08 9.477134e-09 -384.97696 0 Loop time of 0.98112 on 1 procs for 815 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 = -384.975117314 -384.976957714 -384.976957714 Force two-norm initial, final = 0.451376 2.40605e-11 Force max component initial, final = 0.427075 1.95356e-11 Final line search alpha, max atom move = 1 1.95356e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80774 | 0.80774 | 0.80774 | 0.0 | 82.33 Neigh | 0.054618 | 0.054618 | 0.054618 | 0.0 | 5.57 Comm | 0.030244 | 0.030244 | 0.030244 | 0.0 | 3.08 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.09 Other | | 0.08745 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583632 -385.00716 -385.00716 -139.66942 9.9959436 -17.183336 -411.82088 -385.00716 0 1583700 -385.00814 -385.00814 -0.17832343 4.9079335 2.1474065 -7.5903104 -385.00814 0 1583800 -385.00815 -385.00815 -1.8107571 -1.1939909 -1.4276822 -2.810598 -385.00815 0 1583900 -385.00815 -385.00815 -0.43922061 0.19593152 -0.44230449 -1.0712888 -385.00815 0 1584000 -385.00815 -385.00815 0.40740141 0.29833304 0.56452633 0.35934486 -385.00815 0 1584100 -385.00815 -385.00815 0.030075982 0.0051660247 0.036437759 0.048624162 -385.00815 0 1584200 -385.00815 -385.00815 0.015205971 0.039930879 0.016594321 -0.010907288 -385.00815 0 1584300 -385.00815 -385.00815 -0.012744934 -0.028231735 0.014289123 -0.024292189 -385.00815 0 1584400 -385.00815 -385.00815 0.0023344339 0.0026726388 0.0020727262 0.0022579367 -385.00815 0 1584500 -385.00815 -385.00815 0.00012077948 7.5312749e-05 0.00011936244 0.00016766324 -385.00815 0 1584600 -385.00815 -385.00815 1.2621427e-07 -3.9564904e-06 4.4467175e-06 -1.115843e-07 -385.00815 0 1584659 -385.00815 -385.00815 2.9214142e-09 -3.9088525e-07 2.651474e-07 1.3450209e-07 -385.00815 0 Loop time of 1.15279 on 1 procs for 1027 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 = -385.007162059 -385.008153669 -385.008153669 Force two-norm initial, final = 0.333545 3.80278e-10 Force max component initial, final = 0.317656 3.01425e-10 Final line search alpha, max atom move = 1 3.01425e-10 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99316 | 0.99316 | 0.99316 | 0.0 | 86.15 Neigh | 0.017789 | 0.017789 | 0.017789 | 0.0 | 1.54 Comm | 0.033835 | 0.033835 | 0.033835 | 0.0 | 2.94 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 0.10 Other | | 0.1066 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 1584659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584659 -385.02454 -385.02454 -85.54019 -44.386917 -1.3460527 -210.8876 -385.02454 0 1584700 -385.0248 -385.0248 20.340796 29.265082 -1.189915 32.947222 -385.0248 0 1584800 -385.02481 -385.02481 2.3703076 3.695801 3.377672 0.037449807 -385.02481 0 1584900 -385.02481 -385.02481 0.46385197 0.99482158 0.21363065 0.18310369 -385.02481 0 1585000 -385.02481 -385.02481 0.34623747 0.1731887 0.66480822 0.20071548 -385.02481 0 1585100 -385.02481 -385.02481 0.01891192 -0.0034375544 0.041137329 0.019035986 -385.02481 0 1585200 -385.02481 -385.02481 0.034339838 0.0060524935 0.047443615 0.049523404 -385.02481 0 1585300 -385.02481 -385.02481 0.0053723042 0.00090860323 0.0073414528 0.0078668568 -385.02481 0 1585400 -385.02481 -385.02481 1.6699287e-06 -0.00025842492 0.00021927363 4.4161085e-05 -385.02481 0 1585500 -385.02481 -385.02481 1.0913053e-06 6.8520954e-07 -1.9966797e-07 2.7883745e-06 -385.02481 0 1585580 -385.02481 -385.02481 1.4449006e-08 1.8648045e-08 1.7304969e-08 7.3940024e-09 -385.02481 0 Loop time of 1.02911 on 1 procs for 921 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 = -385.024542091 -385.024810477 -385.024810477 Force two-norm initial, final = 0.174116 2.67972e-11 Force max component initial, final = 0.162644 1.43805e-11 Final line search alpha, max atom move = 1 1.43805e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88526 | 0.88526 | 0.88526 | 0.0 | 86.02 Neigh | 0.016894 | 0.016894 | 0.016894 | 0.0 | 1.64 Comm | 0.02999 | 0.02999 | 0.02999 | 0.0 | 2.91 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.10 Other | | 0.09579 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22458 ave 22458 max 22458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22458 Ave neighs/atom = 193.603 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 : 1585580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585580 -385.02527 -385.02527 -21.230057 -98.395751 19.813382 14.892196 -385.02527 0 1585600 -385.0253 -385.0253 -14.1195 -4.2439672 -20.870497 -17.244037 -385.0253 0 1585700 -385.0253 -385.0253 -1.1460131 0.62583184 -2.351466 -1.7124052 -385.0253 0 1585800 -385.0253 -385.0253 0.029605145 0.018066979 -0.019313442 0.090061897 -385.0253 0 1585900 -385.0253 -385.0253 0.025793813 0.0029468474 0.062396735 0.012037856 -385.0253 0 1586000 -385.0253 -385.0253 0.00071141064 0.0019774966 0.0031032116 -0.0029464764 -385.0253 0 1586100 -385.0253 -385.0253 -0.0002372749 0.00038513146 -0.00010506162 -0.00099189453 -385.0253 0 1586200 -385.0253 -385.0253 -0.00021111596 -0.00017778003 -0.00016037326 -0.0002951946 -385.0253 0 1586300 -385.0253 -385.0253 5.8680547e-08 1.7403168e-06 -3.2632895e-07 -1.2379462e-06 -385.0253 0 1586379 -385.0253 -385.0253 -8.3520507e-10 1.5237825e-09 -4.628662e-09 5.992643e-10 -385.0253 0 Loop time of 0.875303 on 1 procs for 799 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 = -385.025265727 -385.025299371 -385.025299371 Force two-norm initial, final = 0.0801945 5.54606e-12 Force max component initial, final = 0.0758797 3.56922e-12 Final line search alpha, max atom move = 1 3.56922e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76498 | 0.76498 | 0.76498 | 0.0 | 87.40 Neigh | 0.0026622 | 0.0026622 | 0.0026622 | 0.0 | 0.30 Comm | 0.025312 | 0.025312 | 0.025312 | 0.0 | 2.89 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.10 Other | | 0.08132 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22458 ave 22458 max 22458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22458 Ave neighs/atom = 193.603 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 : 1586379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586379 -385.01022 -385.01022 37.237821 -147.83351 40.571046 218.97593 -385.01022 0 1586400 -385.01051 -385.01051 8.0600282 8.2621159 8.6611295 7.2568394 -385.01051 0 1586500 -385.01054 -385.01054 3.0425634 4.5661276 3.7820355 0.77952703 -385.01054 0 1586600 -385.01054 -385.01054 0.93052936 1.5599912 0.20875177 1.0228451 -385.01054 0 1586700 -385.01054 -385.01054 0.38362237 0.68141008 0.34240115 0.12705589 -385.01054 0 1586800 -385.01054 -385.01054 0.35401658 0.51571993 0.33613403 0.21019576 -385.01054 0 1586900 -385.01054 -385.01054 -0.0057146348 -0.0091858163 0.00061625613 -0.0085743442 -385.01054 0 1587000 -385.01054 -385.01054 6.6841506e-05 -0.0010963033 0.00049946833 0.00079735953 -385.01054 0 1587100 -385.01054 -385.01054 -0.00070829904 -0.00062612279 -0.00063117672 -0.00086759762 -385.01054 0 1587111 -385.01054 -385.01054 -0.00021085443 -0.00020168228 -0.00019513082 -0.00023575019 -385.01054 0 Loop time of 0.824289 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 = -385.010218982 -385.010543178 -385.010543178 Force two-norm initial, final = 0.214692 2.86639e-07 Force max component initial, final = 0.168864 1.81775e-07 Final line search alpha, max atom move = 1 1.81775e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71366 | 0.71366 | 0.71366 | 0.0 | 86.58 Neigh | 0.0093074 | 0.0093074 | 0.0093074 | 0.0 | 1.13 Comm | 0.023841 | 0.023841 | 0.023841 | 0.0 | 2.89 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.09 Other | | 0.07654 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 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 : 1587111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587111 -384.98272 -384.98272 85.617866 -182.90093 62.363574 377.39095 -384.98272 0 1587200 -384.98357 -384.98357 -0.42687768 -5.4848822 6.1760706 -1.9718214 -384.98357 0 1587300 -384.98357 -384.98357 0.075700836 0.14941595 0.040072899 0.03761366 -384.98357 0 1587400 -384.98357 -384.98357 -0.18822372 -0.23452407 -0.56657054 0.23642345 -384.98357 0 1587500 -384.98357 -384.98357 0.1516093 0.20598641 0.14125233 0.10758914 -384.98357 0 1587600 -384.98357 -384.98357 8.9971308e-06 0.00027464453 3.0225411e-07 -0.00024795539 -384.98357 0 1587700 -384.98357 -384.98357 5.0488558e-05 9.1574486e-05 -7.4023386e-05 0.00013391458 -384.98357 0 1587800 -384.98357 -384.98357 -5.8732799e-06 -4.8756992e-07 1.2763714e-06 -1.8408641e-05 -384.98357 0 1587881 -384.98357 -384.98357 6.6449333e-09 1.5965777e-08 1.5233332e-08 -1.1264309e-08 -384.98357 0 Loop time of 0.863969 on 1 procs for 770 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 = -384.982716471 -384.983572956 -384.983572956 Force two-norm initial, final = 0.342298 2.14697e-11 Force max component initial, final = 0.291036 1.23166e-11 Final line search alpha, max atom move = 1 1.23166e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74015 | 0.74015 | 0.74015 | 0.0 | 85.67 Neigh | 0.018549 | 0.018549 | 0.018549 | 0.0 | 2.15 Comm | 0.025393 | 0.025393 | 0.025393 | 0.0 | 2.94 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.09 Other | | 0.07892 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 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 : 1587881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587881 -384.94708 -384.94708 111.01263 -205.93982 77.935603 461.0421 -384.94708 0 1587900 -384.94825 -384.94825 7.3061118 1.8167978 32.795901 -12.694363 -384.94825 0 1588000 -384.94839 -384.94839 5.5197272 4.8543328 10.814816 0.89003301 -384.94839 0 1588100 -384.94839 -384.94839 -0.54561575 -0.8101143 -0.51999386 -0.30673909 -384.94839 0 1588200 -384.94839 -384.94839 -0.35629535 -0.41753891 -0.50130059 -0.15004655 -384.94839 0 1588300 -384.94839 -384.94839 -0.15686362 -0.33235537 -0.057747378 -0.080488125 -384.94839 0 1588400 -384.94839 -384.94839 -0.0019996204 -0.0023939822 -0.0042370019 0.00063212283 -384.94839 0 1588500 -384.94839 -384.94839 -2.9012342e-05 -0.00020037763 -0.0003278139 0.00044115451 -384.94839 0 1588600 -384.94839 -384.94839 6.2828834e-05 5.7027103e-05 5.0636177e-05 8.0823221e-05 -384.94839 0 1588700 -384.94839 -384.94839 3.60834e-08 1.1619158e-07 3.6809367e-08 -4.4750751e-08 -384.94839 0 1588717 -384.94839 -384.94839 -1.1368591e-08 -1.0640755e-08 -8.5829279e-09 -1.4882089e-08 -384.94839 0 Loop time of 1.00279 on 1 procs for 836 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 = -384.947075568 -384.948389209 -384.948389209 Force two-norm initial, final = 0.413814 2.13027e-11 Force max component initial, final = 0.355573 1.14755e-11 Final line search alpha, max atom move = 1 1.14755e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83022 | 0.83022 | 0.83022 | 0.0 | 82.79 Neigh | 0.049946 | 0.049946 | 0.049946 | 0.0 | 4.98 Comm | 0.030741 | 0.030741 | 0.030741 | 0.0 | 3.07 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.10 Other | | 0.09069 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588717 -384.90747 -384.90747 126.30217 -208.87798 86.729945 501.05454 -384.90747 0 1588800 -384.909 -384.909 -2.2833849 -1.4183723 -0.14546679 -5.2863158 -384.909 0 1588900 -384.90901 -384.90901 -0.1006234 -0.38639564 0.2580522 -0.17352677 -384.90901 0 1589000 -384.90901 -384.90901 -0.28494386 -0.42621797 -0.4818493 0.053235683 -384.90901 0 1589100 -384.90901 -384.90901 -0.26652257 -0.17312352 -0.47594101 -0.15050319 -384.90901 0 1589200 -384.90901 -384.90901 -0.034584182 -0.069645446 -0.019212338 -0.014894763 -384.90901 0 1589300 -384.90901 -384.90901 -0.012415237 -0.01328469 -0.017889378 -0.0060716417 -384.90901 0 1589400 -384.90901 -384.90901 -0.012221218 -0.0072905221 -0.026719873 -0.0026532587 -384.90901 0 1589492 -384.90901 -384.90901 -0.00017632706 0.00024081894 -0.00056249989 -0.00020730023 -384.90901 0 Loop time of 0.902271 on 1 procs for 775 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 = -384.907473992 -384.909007695 -384.909007695 Force two-norm initial, final = 0.446508 5.22453e-07 Force max component initial, final = 0.386478 4.33891e-07 Final line search alpha, max atom move = 1 4.33891e-07 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74717 | 0.74717 | 0.74717 | 0.0 | 82.81 Neigh | 0.046217 | 0.046217 | 0.046217 | 0.0 | 5.12 Comm | 0.027721 | 0.027721 | 0.027721 | 0.0 | 3.07 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.10 Other | | 0.08016 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589492 -384.94266 -384.94266 -134.8245 -20.04483 29.033811 -413.46247 -384.94266 0 1589500 -384.94346 -384.94346 2.7427759 -33.989697 22.420148 19.797876 -384.94346 0 1589600 -384.94372 -384.94372 -3.1815821 -4.9012434 0.46107677 -5.1045797 -384.94372 0 1589700 -384.94372 -384.94372 -1.1415781 -0.11529313 -0.38449207 -2.9249492 -384.94372 0 1589800 -384.94372 -384.94372 1.1797939 0.57862183 0.80316665 2.1575933 -384.94372 0 1589900 -384.94372 -384.94372 0.0017531922 -0.0048318556 -0.0072932774 0.01738471 -384.94372 0 1590000 -384.94372 -384.94372 -0.00043224035 -0.0010836339 -0.00052706486 0.00031397774 -384.94372 0 1590100 -384.94372 -384.94372 -0.0009845112 -0.00091006969 -0.0010556424 -0.00098782154 -384.94372 0 1590200 -384.94372 -384.94372 -5.2579437e-07 8.1061079e-05 5.5576085e-05 -0.00013821455 -384.94372 0 1590300 -384.94372 -384.94372 2.2674595e-08 -3.8785161e-08 3.8889868e-08 6.7919079e-08 -384.94372 0 1590353 -384.94372 -384.94372 -1.9588136e-09 -5.6630131e-09 -1.9839655e-09 1.7705378e-09 -384.94372 0 Loop time of 0.983565 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 = -384.942661443 -384.94371979 -384.94371979 Force two-norm initial, final = 0.339078 6.73881e-12 Force max component initial, final = 0.318956 4.36794e-12 Final line search alpha, max atom move = 1 4.36794e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82689 | 0.82689 | 0.82689 | 0.0 | 84.07 Neigh | 0.037664 | 0.037664 | 0.037664 | 0.0 | 3.83 Comm | 0.029685 | 0.029685 | 0.029685 | 0.0 | 3.02 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.10 Other | | 0.08818 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590353 -384.90436 -384.90436 133.04179 -190.87415 114.18719 475.81233 -384.90436 0 1590400 -384.90569 -384.90569 0.10425257 -0.23948703 -0.2952357 0.84748044 -384.90569 0 1590500 -384.90572 -384.90572 -0.38781712 -2.1986008 0.96739086 0.067758611 -384.90572 0 1590600 -384.90572 -384.90572 -0.32142643 -0.064740636 -0.65188202 -0.24765662 -384.90572 0 1590700 -384.90572 -384.90572 -0.090648462 -0.11927646 -0.085578984 -0.067089939 -384.90572 0 1590800 -384.90572 -384.90572 -0.19948015 -0.024620487 -0.086314561 -0.48750541 -384.90572 0 1590900 -384.90572 -384.90572 -0.059265912 -0.10344579 -0.099094529 0.024742588 -384.90572 0 1590937 -384.90572 -384.90572 0.025505395 0.05242779 -0.012788321 0.036876716 -384.90572 0 Loop time of 0.66407 on 1 procs for 584 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 = -384.904357859 -384.905721131 -384.905721131 Force two-norm initial, final = 0.426163 5.76992e-05 Force max component initial, final = 0.367005 4.04538e-05 Final line search alpha, max atom move = 1 4.04538e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55975 | 0.55975 | 0.55975 | 0.0 | 84.29 Neigh | 0.024609 | 0.024609 | 0.024609 | 0.0 | 3.71 Comm | 0.019675 | 0.019675 | 0.019675 | 0.0 | 2.96 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.10 Other | | 0.05928 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1590937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590937 -384.86795 -384.86795 149.32551 -131.09155 108.19486 470.87322 -384.86795 0 1591000 -384.86919 -384.86919 -33.038921 -15.562605 -28.478637 -55.075522 -384.86919 0 1591100 -384.86921 -384.86921 -10.524303 -16.551548 -3.7978673 -11.223495 -384.86921 0 1591200 -384.86921 -384.86921 -0.41237373 -1.1032945 -0.14405494 0.010228267 -384.86921 0 1591300 -384.86921 -384.86921 0.044062073 0.67301727 -0.2551866 -0.28564445 -384.86921 0 1591400 -384.86921 -384.86921 0.036598139 -0.0073663481 0.036328205 0.08083256 -384.86921 0 1591500 -384.86921 -384.86921 0.026936379 0.06156371 0.026336676 -0.0070912502 -384.86921 0 1591600 -384.86921 -384.86921 0.010927194 0.017434531 -0.0070990648 0.022446114 -384.86921 0 1591700 -384.86921 -384.86921 2.6874532e-05 -0.00020942828 3.0327027e-05 0.00025972485 -384.86921 0 1591706 -384.86921 -384.86921 -0.00044022995 0.00046693913 0.0021715678 -0.0039591968 -384.86921 0 Loop time of 0.892695 on 1 procs for 769 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 = -384.867946415 -384.869208951 -384.869208951 Force two-norm initial, final = 0.406327 3.51603e-06 Force max component initial, final = 0.363242 3.05386e-06 Final line search alpha, max atom move = 1 3.05386e-06 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74899 | 0.74899 | 0.74899 | 0.0 | 83.90 Neigh | 0.035427 | 0.035427 | 0.035427 | 0.0 | 3.97 Comm | 0.026783 | 0.026783 | 0.026783 | 0.0 | 3.00 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.10 Other | | 0.08044 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1591706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591706 -384.83573 -384.83573 160.04282 -58.477964 95.653631 442.9528 -384.83573 0 1591800 -384.83678 -384.83678 -0.2806615 -0.29676668 -1.2009158 0.65569795 -384.83678 0 1591900 -384.83678 -384.83678 0.43093715 0.64361555 -0.65565154 1.3048474 -384.83678 0 1592000 -384.83678 -384.83678 0.16899208 -0.061674877 0.23206958 0.33658155 -384.83678 0 1592100 -384.83678 -384.83678 -0.00094921174 -0.00219175 -0.0020290245 0.0013731393 -384.83678 0 1592200 -384.83678 -384.83678 0.0019917622 0.0038176018 0.00076288564 0.001394799 -384.83678 0 1592300 -384.83678 -384.83678 -6.3204707e-06 -3.6010774e-06 4.541922e-06 -1.9902257e-05 -384.83678 0 1592400 -384.83678 -384.83678 -3.1535502e-06 -6.2005164e-06 -3.863334e-06 6.031999e-07 -384.83678 0 1592487 -384.83678 -384.83678 1.8840223e-10 3.3281469e-09 -6.6026057e-09 3.8396655e-09 -384.83678 0 Loop time of 0.894128 on 1 procs for 781 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 = -384.835731055 -384.836780018 -384.836780018 Force two-norm initial, final = 0.370073 1.85154e-11 Force max component initial, final = 0.341755 5.09491e-12 Final line search alpha, max atom move = 1 5.09491e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76501 | 0.76501 | 0.76501 | 0.0 | 85.56 Neigh | 0.019513 | 0.019513 | 0.019513 | 0.0 | 2.18 Comm | 0.026409 | 0.026409 | 0.026409 | 0.0 | 2.95 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.10 Other | | 0.08219 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 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 : 1592487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592487 -384.80968 -384.80968 159.44436 2.6875014 82.341076 393.30451 -384.80968 0 1592500 -384.81032 -384.81032 -77.676826 -22.619128 -138.91945 -71.491895 -384.81032 0 1592600 -384.81042 -384.81042 -0.42585241 -0.98970817 0.51580052 -0.80364959 -384.81042 0 1592700 -384.81042 -384.81042 -0.20430663 -0.34476987 -0.18514777 -0.083002245 -384.81042 0 1592800 -384.81042 -384.81042 -0.2833714 -0.48275096 -0.43571755 0.068354298 -384.81042 0 1592900 -384.81042 -384.81042 -0.12181137 -0.13755978 -0.091386731 -0.13648761 -384.81042 0 1593000 -384.81042 -384.81042 0.0026727456 0.00043477375 0.0026271889 0.0049562742 -384.81042 0 1593100 -384.81042 -384.81042 1.2022793e-05 -0.00016710829 -0.0015049936 0.0017081703 -384.81042 0 1593200 -384.81042 -384.81042 -0.0014630447 0.0025570039 0.002707806 -0.009653944 -384.81042 0 1593281 -384.81042 -384.81042 4.4919836e-06 4.3711009e-06 4.7124143e-06 4.3924355e-06 -384.81042 0 Loop time of 0.91075 on 1 procs for 794 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.809678947 -384.810416287 -384.810416287 Force two-norm initial, final = 0.323786 7.66524e-09 Force max component initial, final = 0.303501 3.63704e-09 Final line search alpha, max atom move = 1 3.63704e-09 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7838 | 0.7838 | 0.7838 | 0.0 | 86.06 Neigh | 0.015346 | 0.015346 | 0.015346 | 0.0 | 1.68 Comm | 0.026485 | 0.026485 | 0.026485 | 0.0 | 2.91 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.10 Other | | 0.08408 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 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 : 1593281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593281 -384.79106 -384.79106 133.36937 30.000266 62.819924 307.28791 -384.79106 0 1593300 -384.79141 -384.79141 -44.49864 22.234283 -72.299926 -83.430277 -384.79141 0 1593400 -384.79146 -384.79146 1.4825269 4.1242155 0.074942572 0.24842254 -384.79146 0 1593500 -384.79147 -384.79147 0.65283692 1.2298607 1.1451339 -0.41648392 -384.79147 0 1593600 -384.79147 -384.79147 0.089765128 0.2119472 0.074455431 -0.017107251 -384.79147 0 1593700 -384.79147 -384.79147 0.063512576 0.12079278 -0.038730921 0.10847587 -384.79147 0 1593800 -384.79147 -384.79147 0.015325974 0.041520165 0.0088030695 -0.0043453139 -384.79147 0 1593900 -384.79147 -384.79147 0.0039502646 0.0011824796 0.0049564262 0.0057118881 -384.79147 0 1594000 -384.79147 -384.79147 -0.00060212764 -0.00085588939 -0.00073423025 -0.00021626327 -384.79147 0 1594100 -384.79147 -384.79147 -2.506516e-08 7.6100586e-09 5.2485788e-09 -8.8054118e-08 -384.79147 0 1594154 -384.79147 -384.79147 -6.7593446e-10 -9.6536221e-10 1.0433881e-09 -2.1058293e-09 -384.79147 0 Loop time of 0.992847 on 1 procs for 873 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 = -384.791056221 -384.791466064 -384.791466064 Force two-norm initial, final = 0.252173 1.25528e-11 Force max component initial, final = 0.237162 2.77309e-12 Final line search alpha, max atom move = 1 2.77309e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85179 | 0.85179 | 0.85179 | 0.0 | 85.79 Neigh | 0.01891 | 0.01891 | 0.01891 | 0.0 | 1.90 Comm | 0.029641 | 0.029641 | 0.029641 | 0.0 | 2.99 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.09 Other | | 0.09143 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 1594154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594154 -384.78045 -384.78045 88.405852 29.546173 36.975261 198.69612 -384.78045 0 1594200 -384.7806 -384.7806 6.5328341 8.7950421 9.6361827 1.1672775 -384.7806 0 1594300 -384.7806 -384.7806 -0.45281489 -0.44869597 -0.13281819 -0.77693052 -384.7806 0 1594400 -384.7806 -384.7806 0.11944748 0.12452742 0.042216647 0.19159836 -384.7806 0 1594500 -384.7806 -384.7806 0.1116428 0.23470526 0.06639336 0.033829767 -384.7806 0 1594600 -384.7806 -384.7806 -0.12977664 -0.19783361 -0.051797575 -0.13969872 -384.7806 0 1594700 -384.7806 -384.7806 -0.023621545 -0.013836955 -0.028175619 -0.02885206 -384.7806 0 1594800 -384.7806 -384.7806 -0.0098818637 -0.012210964 -0.0097248786 -0.0077097485 -384.7806 0 1594900 -384.7806 -384.7806 0.00063593077 -0.0025252586 0.0025636201 0.0018694309 -384.7806 0 1595000 -384.7806 -384.7806 4.2109642e-07 1.8017568e-06 -7.5505831e-06 7.0121156e-06 -384.7806 0 1595100 -384.7806 -384.7806 -6.4261671e-09 4.6176921e-08 4.4961201e-08 -1.1041662e-07 -384.7806 0 1595200 -384.7806 -384.7806 1.4536712e-08 2.5695677e-08 2.2823689e-08 -4.9092282e-09 -384.7806 0 1595207 -384.7806 -384.7806 -1.1058398e-08 -9.9381045e-09 -1.2610873e-08 -1.0626216e-08 -384.7806 0 Loop time of 1.15805 on 1 procs for 1053 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 = -384.780445767 -384.780600175 -384.780600175 Force two-norm initial, final = 0.161893 1.82713e-11 Force max component initial, final = 0.153373 9.73542e-12 Final line search alpha, max atom move = 1 9.73542e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0069 | 1.0069 | 1.0069 | 0.0 | 86.95 Neigh | 0.0089583 | 0.0089583 | 0.0089583 | 0.0 | 0.77 Comm | 0.033269 | 0.033269 | 0.033269 | 0.0 | 2.87 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.0011318 | 0.0011318 | 0.0011318 | 0.0 | 0.10 Other | | 0.1076 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 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 : 1595207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595207 -384.7779 -384.7779 38.540277 21.353149 10.22604 84.041643 -384.7779 0 1595300 -384.77792 -384.77792 0.15252346 0.37039772 0.14811743 -0.060944765 -384.77792 0 1595400 -384.77792 -384.77792 0.35744486 0.40399978 0.40511252 0.26322228 -384.77792 0 1595500 -384.77792 -384.77792 0.0027439506 0.0096902634 0.014764373 -0.016222785 -384.77792 0 1595600 -384.77792 -384.77792 9.0420991e-05 0.00049753049 0.00081415109 -0.0010404186 -384.77792 0 1595617 -384.77792 -384.77792 -0.00042559364 -0.00041894434 -5.4658518e-05 -0.00080317806 -384.77792 0 Loop time of 0.453319 on 1 procs for 410 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.777898085 -384.777920131 -384.777920131 Force two-norm initial, final = 0.0684021 1.70549e-06 Force max component initial, final = 0.0648777 6.20024e-07 Final line search alpha, max atom move = 1 6.20024e-07 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39276 | 0.39276 | 0.39276 | 0.0 | 86.64 Neigh | 0.0050106 | 0.0050106 | 0.0050106 | 0.0 | 1.11 Comm | 0.01318 | 0.01318 | 0.01318 | 0.0 | 2.91 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.10 Other | | 0.04186 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595617 -384.78332 -384.78332 -14.40046 8.6654511 -15.661018 -36.205814 -384.78332 0 1595700 -384.78336 -384.78336 -0.59004352 -0.28787231 -1.4613293 -0.020928902 -384.78336 0 1595800 -384.78336 -384.78336 0.31902927 -0.12485297 0.7750847 0.30685607 -384.78336 0 1595900 -384.78336 -384.78336 0.29426173 0.73955777 0.024199328 0.11902811 -384.78336 0 1596000 -384.78336 -384.78336 -0.011138755 -0.17086998 -0.19627104 0.33372475 -384.78336 0 1596100 -384.78336 -384.78336 -0.35995604 -0.30418737 -0.49993025 -0.2757505 -384.78336 0 1596200 -384.78336 -384.78336 -0.00057597483 -0.0014416993 -0.00085279315 0.00056656794 -384.78336 0 1596300 -384.78336 -384.78336 -0.00053751289 0.0014738956 -0.0021967396 -0.00088969475 -384.78336 0 1596400 -384.78336 -384.78336 -4.7186522e-08 -7.6793827e-06 9.0574083e-06 -1.5195851e-06 -384.78336 0 1596500 -384.78336 -384.78336 3.9205011e-08 4.9102685e-08 3.1269195e-08 3.7243152e-08 -384.78336 0 1596502 -384.78336 -384.78336 -1.1179066e-08 -7.9580085e-09 -1.172685e-08 -1.385234e-08 -384.78336 0 Loop time of 1.02926 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 = -384.78331539 -384.783364298 -384.783364298 Force two-norm initial, final = 0.0415854 1.89198e-11 Force max component initial, final = 0.0279509 1.06939e-11 Final line search alpha, max atom move = 1 1.06939e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89181 | 0.89181 | 0.89181 | 0.0 | 86.64 Neigh | 0.010219 | 0.010219 | 0.010219 | 0.0 | 0.99 Comm | 0.029592 | 0.029592 | 0.029592 | 0.0 | 2.88 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.10 Other | | 0.09645 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 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 : 1596502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596502 -384.79654 -384.79654 -64.604527 -5.4629845 -37.078076 -151.27252 -384.79654 0 1596600 -384.79677 -384.79677 -0.6284697 -0.0044117725 -1.4467591 -0.43423823 -384.79677 0 1596700 -384.79677 -384.79677 0.20022072 -0.14735234 0.46997466 0.27803983 -384.79677 0 1596800 -384.79677 -384.79677 0.61012416 0.41415302 1.4347959 -0.018576444 -384.79677 0 1596900 -384.79677 -384.79677 0.59239175 1.0822533 0.73003088 -0.035108881 -384.79677 0 1596992 -384.79677 -384.79677 0.10410784 0.1489612 0.17153117 -0.0081688608 -384.79677 0 Loop time of 0.562391 on 1 procs for 490 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 = -384.796539186 -384.79676838 -384.79676838 Force two-norm initial, final = 0.131963 0.000177159 Force max component initial, final = 0.11678 0.000132409 Final line search alpha, max atom move = 1 0.000132409 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47721 | 0.47721 | 0.47721 | 0.0 | 84.85 Neigh | 0.017491 | 0.017491 | 0.017491 | 0.0 | 3.11 Comm | 0.01666 | 0.01666 | 0.01666 | 0.0 | 2.96 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.10 Other | | 0.05041 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596992 -384.81708 -384.81708 -105.35213 2.103932 -53.895147 -264.26517 -384.81708 0 1597000 -384.81749 -384.81749 37.377287 109.30849 11.516476 -8.6931063 -384.81749 0 1597100 -384.81761 -384.81761 1.8104491 2.5734421 2.2633955 0.5945096 -384.81761 0 1597200 -384.81761 -384.81761 0.10050665 -0.013885844 0.075521297 0.2398845 -384.81761 0 1597300 -384.81761 -384.81761 -0.030442629 0.026304105 -0.042912472 -0.074719521 -384.81761 0 1597400 -384.81761 -384.81761 -0.0016545452 -0.0043525354 -0.010856974 0.010245874 -384.81761 0 1597447 -384.81761 -384.81761 0.0063215423 -0.016711985 0.011596724 0.024079888 -384.81761 0 Loop time of 0.55833 on 1 procs for 455 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 = -384.81707803 -384.817608185 -384.817608185 Force two-norm initial, final = 0.223068 2.4753e-05 Force max component initial, final = 0.203992 1.85883e-05 Final line search alpha, max atom move = 1 1.85883e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45953 | 0.45953 | 0.45953 | 0.0 | 82.30 Neigh | 0.031598 | 0.031598 | 0.031598 | 0.0 | 5.66 Comm | 0.017006 | 0.017006 | 0.017006 | 0.0 | 3.05 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.09 Other | | 0.04957 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597447 -384.84404 -384.84404 -126.95199 39.779283 -68.324392 -352.31087 -384.84404 0 1597500 -384.84488 -384.84488 5.7356858 6.4901225 5.5879568 5.128978 -384.84488 0 1597600 -384.84489 -384.84489 1.0810747 0.79848048 1.496161 0.94858259 -384.84489 0 1597700 -384.84489 -384.84489 -0.60483888 -1.7680848 0.15000859 -0.19644045 -384.84489 0 1597800 -384.84489 -384.84489 0.002721498 -0.021846089 -0.0029942419 0.033004825 -384.84489 0 1597900 -384.84489 -384.84489 0.00033204904 0.00037787627 0.00031316226 0.00030510859 -384.84489 0 1598000 -384.84489 -384.84489 -2.885031e-06 -2.6512973e-06 -2.6061511e-06 -3.3976448e-06 -384.84489 0 1598010 -384.84489 -384.84489 3.5048408e-06 3.7160867e-06 3.4508063e-06 3.3476296e-06 -384.84489 0 Loop time of 0.636652 on 1 procs for 563 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 = -384.844036972 -384.844891643 -384.844891643 Force two-norm initial, final = 0.295951 5.09638e-09 Force max component initial, final = 0.271923 2.86757e-09 Final line search alpha, max atom move = 1 2.86757e-09 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54178 | 0.54178 | 0.54178 | 0.0 | 85.10 Neigh | 0.017806 | 0.017806 | 0.017806 | 0.0 | 2.80 Comm | 0.01882 | 0.01882 | 0.01882 | 0.0 | 2.96 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.10 Other | | 0.0575 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 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 : 1598010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598010 -384.87604 -384.87604 -132.35477 96.096952 -79.274135 -413.88713 -384.87604 0 1598100 -384.87721 -384.87721 12.815858 13.465722 22.833627 2.1482251 -384.87721 0 1598200 -384.87722 -384.87722 -4.5001571 -4.0305166 -6.6459165 -2.8240382 -384.87722 0 1598300 -384.87722 -384.87722 -0.22216163 -0.30439774 -0.32845584 -0.033631297 -384.87722 0 1598400 -384.87722 -384.87722 -0.037507817 -0.044050161 -0.015455119 -0.053018169 -384.87722 0 1598500 -384.87722 -384.87722 -0.01889576 -0.0040940227 -0.069141381 0.016548123 -384.87722 0 1598600 -384.87722 -384.87722 -0.004466555 -0.0095870995 9.3782329e-05 -0.0039063477 -384.87722 0 1598700 -384.87722 -384.87722 -0.0019770257 -0.0010018642 -0.0023022094 -0.0026270037 -384.87722 0 1598800 -384.87722 -384.87722 0.00015120389 0.0002967746 -0.00040681726 0.00056365434 -384.87722 0 1598900 -384.87722 -384.87722 -5.0063729e-09 3.0271336e-06 9.5511841e-07 -3.9972712e-06 -384.87722 0 1599000 -384.87722 -384.87722 6.0223299e-08 2.1814187e-08 -4.208458e-10 1.5927655e-07 -384.87722 0 1599069 -384.87722 -384.87722 2.1234651e-09 9.0252188e-09 -4.4852628e-10 -2.2062974e-09 -384.87722 0 Loop time of 1.26197 on 1 procs for 1059 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 = -384.876044266 -384.877221321 -384.877221321 Force two-norm initial, final = 0.352292 8.05016e-12 Force max component initial, final = 0.319404 6.96282e-12 Final line search alpha, max atom move = 1 6.96282e-12 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0633 | 1.0633 | 1.0633 | 0.0 | 84.26 Neigh | 0.045655 | 0.045655 | 0.045655 | 0.0 | 3.62 Comm | 0.0374 | 0.0374 | 0.0374 | 0.0 | 2.96 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.09 Other | | 0.1142 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599069 -384.91128 -384.91128 -130.53442 147.42618 -89.851633 -449.17782 -384.91128 0 1599100 -384.91251 -384.91251 -17.221811 -25.508693 9.4109251 -35.567666 -384.91251 0 1599200 -384.91265 -384.91265 -0.10328097 -3.3539062 0.53820936 2.5058539 -384.91265 0 1599300 -384.91265 -384.91265 0.84449803 1.9563154 1.1811993 -0.60402053 -384.91265 0 1599400 -384.91265 -384.91265 0.24137375 0.47502933 -0.21062205 0.45971395 -384.91265 0 1599500 -384.91265 -384.91265 0.010788328 0.084585028 -0.23408515 0.18186511 -384.91265 0 1599600 -384.91265 -384.91265 0.012834108 0.023854951 0.044595558 -0.029948186 -384.91265 0 1599700 -384.91265 -384.91265 0.092619195 0.077645412 0.10222165 0.097990519 -384.91265 0 1599800 -384.91265 -384.91265 -0.0031558512 -0.00077270074 -0.0049016518 -0.0037932012 -384.91265 0 1599900 -384.91265 -384.91265 2.3615809e-05 1.3239181e-05 1.7051543e-05 4.0556704e-05 -384.91265 0 1599909 -384.91265 -384.91265 0.00018467128 0.00015844673 0.00025206078 0.00014350632 -384.91265 0 Loop time of 0.993664 on 1 procs for 840 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 = -384.911275447 -384.912648564 -384.912648564 Force two-norm initial, final = 0.390291 2.55526e-07 Force max component initial, final = 0.34658 1.94466e-07 Final line search alpha, max atom move = 1 1.94466e-07 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84082 | 0.84082 | 0.84082 | 0.0 | 84.62 Neigh | 0.033224 | 0.033224 | 0.033224 | 0.0 | 3.34 Comm | 0.029277 | 0.029277 | 0.029277 | 0.0 | 2.95 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.09 Other | | 0.08923 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 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 : 1599909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599909 -384.94702 -384.94702 -122.90781 177.59656 -98.256139 -448.06385 -384.94702 0 1600000 -384.94835 -384.94835 26.689948 21.447654 34.077679 24.544511 -384.94835 0 1600100 -384.94837 -384.94837 0.87373666 -0.15153672 0.42541998 2.3473267 -384.94837 0 1600200 -384.94837 -384.94837 0.54861336 0.20943653 0.71085744 0.7255461 -384.94837 0 1600300 -384.94837 -384.94837 -0.036765842 -0.22514261 0.019286043 0.095559037 -384.94837 0 1600400 -384.94837 -384.94837 -0.0028722606 -0.0070738072 -0.012836136 0.011293161 -384.94837 0 1600500 -384.94837 -384.94837 -3.7252868e-05 5.8808412e-05 0.00011874893 -0.00028931595 -384.94837 0 1600586 -384.94837 -384.94837 -3.6193048e-05 -8.516602e-05 -3.9506518e-05 1.6093393e-05 -384.94837 0 Loop time of 0.787409 on 1 procs for 677 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 = -384.947021191 -384.948365682 -384.948365682 Force two-norm initial, final = 0.397263 1.04487e-07 Force max component initial, final = 0.345665 6.56755e-08 Final line search alpha, max atom move = 1 6.56755e-08 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66638 | 0.66638 | 0.66638 | 0.0 | 84.63 Neigh | 0.026837 | 0.026837 | 0.026837 | 0.0 | 3.41 Comm | 0.023048 | 0.023048 | 0.023048 | 0.0 | 2.93 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.09 Other | | 0.07032 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 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 : 1600586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600586 -384.9795 -384.9795 -101.26547 193.49264 -96.259474 -401.02957 -384.9795 0 1600600 -384.9804 -384.9804 -29.705175 -26.607165 -73.594404 11.086042 -384.9804 0 1600700 -384.98058 -384.98058 -0.58247428 -1.3087789 -1.056843 0.61819904 -384.98058 0 1600800 -384.98058 -384.98058 0.2066513 0.22778847 0.38407843 0.0080870119 -384.98058 0 1600900 -384.98058 -384.98058 -0.92303471 -0.75636217 -1.5065985 -0.50614343 -384.98058 0 1601000 -384.98058 -384.98058 -0.016197608 0.064719807 -0.047596788 -0.065715842 -384.98058 0 1601100 -384.98058 -384.98058 0.000180954 0.00022411888 -0.00015460229 0.00047334542 -384.98058 0 1601200 -384.98058 -384.98058 -0.00019019969 -0.00015993234 -0.00025443773 -0.000156229 -384.98058 0 1601300 -384.98058 -384.98058 -4.4164633e-06 1.7240771e-06 -1.8883143e-05 3.9096758e-06 -384.98058 0 1601400 -384.98058 -384.98058 7.6839652e-09 2.3777443e-09 1.459812e-08 6.0760308e-09 -384.98058 0 1601444 -384.98058 -384.98058 -1.3626988e-08 -1.7482615e-08 -4.6602591e-09 -1.8738089e-08 -384.98058 0 Loop time of 0.970452 on 1 procs for 858 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 = -384.979497927 -384.980582163 -384.980582163 Force two-norm initial, final = 0.366555 2.0262e-11 Force max component initial, final = 0.309331 1.4456e-11 Final line search alpha, max atom move = 1 1.4456e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83112 | 0.83112 | 0.83112 | 0.0 | 85.64 Neigh | 0.022953 | 0.022953 | 0.022953 | 0.0 | 2.37 Comm | 0.028369 | 0.028369 | 0.028369 | 0.0 | 2.92 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.10 Other | | 0.0869 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 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 : 1601444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601444 -385.00413 -385.00413 -61.400332 192.73894 -86.438624 -290.50132 -385.00413 0 1601500 -385.0047 -385.0047 3.2069492 3.2255345 3.1798514 3.2154616 -385.0047 0 1601600 -385.00471 -385.00471 0.34809763 0.076167072 1.0545735 -0.086447679 -385.00471 0 1601700 -385.00471 -385.00471 0.3052366 0.27999874 0.15267335 0.48303773 -385.00471 0 1601800 -385.00471 -385.00471 -9.3542132e-05 -0.0033097769 -0.0040609385 0.0070900889 -385.00471 0 1601900 -385.00471 -385.00471 0.0011687801 -4.261519e-05 0.0034441076 0.00010484777 -385.00471 0 1602000 -385.00471 -385.00471 1.1101856e-05 2.2545618e-05 -4.3004801e-06 1.5060431e-05 -385.00471 0 1602100 -385.00471 -385.00471 7.3240981e-05 0.00011087152 5.0371869e-05 5.8479553e-05 -385.00471 0 1602200 -385.00471 -385.00471 -4.4655192e-06 -5.5405173e-06 -3.5017334e-06 -4.3543069e-06 -385.00471 0 1602222 -385.00471 -385.00471 -5.0449494e-10 -5.1011019e-09 -5.9932048e-09 9.5808218e-09 -385.00471 0 Loop time of 0.865989 on 1 procs for 778 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 = -385.00413187 -385.004709759 -385.004709759 Force two-norm initial, final = 0.287091 2.32646e-11 Force max component initial, final = 0.224046 7.39031e-12 Final line search alpha, max atom move = 1 7.39031e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74752 | 0.74752 | 0.74752 | 0.0 | 86.32 Neigh | 0.014108 | 0.014108 | 0.014108 | 0.0 | 1.63 Comm | 0.024771 | 0.024771 | 0.024771 | 0.0 | 2.86 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.09 Other | | 0.0786 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 1602222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602222 -385.01627 -385.01627 -7.9737017 173.19518 -70.351482 -126.76481 -385.01627 0 1602300 -385.01641 -385.01641 0.056459432 -0.65279928 0.69053817 0.1316394 -385.01641 0 1602400 -385.01641 -385.01641 -0.10032461 -0.47262354 0.050762267 0.12088745 -385.01641 0 1602500 -385.01641 -385.01641 0.13915732 0.252662 0.076576278 0.088233688 -385.01641 0 1602600 -385.01641 -385.01641 -0.023300261 0.085279707 0.072629456 -0.22780995 -385.01641 0 1602700 -385.01641 -385.01641 -0.032230311 -0.094854453 -0.048316167 0.046479686 -385.01641 0 1602800 -385.01641 -385.01641 -0.032146068 -0.081056626 0.012088719 -0.027470297 -385.01641 0 1602900 -385.01641 -385.01641 -0.001433505 -3.8820939e-05 -0.012853691 0.0085919967 -385.01641 0 1603000 -385.01641 -385.01641 -0.00027304065 0.0014718995 3.9155647e-06 -0.002294937 -385.01641 0 1603100 -385.01641 -385.01641 -0.00060286417 -0.0013250704 0.0004146454 -0.00089816753 -385.01641 0 1603200 -385.01641 -385.01641 -0.00012056032 -0.00015538408 -0.00012963379 -7.6663078e-05 -385.01641 0 1603284 -385.01641 -385.01641 -5.1286461e-05 -4.6877502e-05 -5.6510652e-05 -5.0471231e-05 -385.01641 0 Loop time of 1.18901 on 1 procs for 1062 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 = -385.016271391 -385.016409011 -385.016409011 Force two-norm initial, final = 0.17764 6.8838e-08 Force max component initial, final = 0.133565 4.35843e-08 Final line search alpha, max atom move = 1 4.35843e-08 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0401 | 1.0401 | 1.0401 | 0.0 | 87.47 Neigh | 0.0058162 | 0.0058162 | 0.0058162 | 0.0 | 0.49 Comm | 0.033498 | 0.033498 | 0.033498 | 0.0 | 2.82 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.0012343 | 0.0012343 | 0.0012343 | 0.0 | 0.10 Other | | 0.1082 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 1603284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603284 -385.01273 -385.01273 50.407785 130.98702 -52.965643 73.201978 -385.01273 0 1603300 -385.01279 -385.01279 22.160039 5.9924175 45.133358 15.35434 -385.01279 0 1603400 -385.01279 -385.01279 -1.0962567 2.3481164 -5.1713213 -0.4655651 -385.01279 0 1603500 -385.01279 -385.01279 0.23596512 0.095229881 0.57026966 0.042395817 -385.01279 0 1603600 -385.01279 -385.01279 0.0071107566 0.0070930948 0.012476284 0.0017628912 -385.01279 0 1603700 -385.01279 -385.01279 0.0010279443 -0.02546424 0.016706628 0.011841445 -385.01279 0 1603800 -385.01279 -385.01279 0.00020789707 0.00056551813 0.0028377174 -0.0027795443 -385.01279 0 1603814 -385.01279 -385.01279 8.9145278e-05 0.00031476283 -0.0012031165 0.0011557895 -385.01279 0 Loop time of 0.654036 on 1 procs for 530 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 = -385.012728725 -385.012794573 -385.012794573 Force two-norm initial, final = 0.125507 1.4713e-06 Force max component initial, final = 0.101014 9.27948e-07 Final line search alpha, max atom move = 1 9.27948e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56656 | 0.56656 | 0.56656 | 0.0 | 86.63 Neigh | 0.0076761 | 0.0076761 | 0.0076761 | 0.0 | 1.17 Comm | 0.018384 | 0.018384 | 0.018384 | 0.0 | 2.81 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.03 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.09 Other | | 0.06061 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603814 -384.99288 -384.99288 102.65733 70.604297 -37.430405 274.79811 -384.99288 0 1603900 -384.9934 -384.9934 -2.0573696 -1.4315966 -0.66947884 -4.0710334 -384.9934 0 1604000 -384.9934 -384.9934 0.1845194 0.20251485 0.19832136 0.15272199 -384.9934 0 1604100 -384.9934 -384.9934 0.077160532 0.13073189 0.20527802 -0.10452832 -384.9934 0 1604200 -384.9934 -384.9934 0.010764708 -0.073949084 0.027877458 0.07836575 -384.9934 0 1604300 -384.9934 -384.9934 3.5020689e-05 -5.809819e-05 1.5587395e-05 0.00014757286 -384.9934 0 1604400 -384.9934 -384.9934 1.3036899e-07 2.5381795e-06 -4.9089074e-06 2.7618349e-06 -384.9934 0 1604500 -384.9934 -384.9934 2.5965209e-08 4.4886299e-07 -1.0422084e-06 6.7124099e-07 -384.9934 0 1604568 -384.9934 -384.9934 8.5026081e-09 4.5895354e-09 9.4909291e-09 1.142736e-08 -384.9934 0 Loop time of 0.932588 on 1 procs for 754 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 = -384.992883433 -384.993401656 -384.993401656 Force two-norm initial, final = 0.233825 1.44904e-11 Force max component initial, final = 0.211928 8.81227e-12 Final line search alpha, max atom move = 1 8.81227e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79724 | 0.79724 | 0.79724 | 0.0 | 85.49 Neigh | 0.020425 | 0.020425 | 0.020425 | 0.0 | 2.19 Comm | 0.026969 | 0.026969 | 0.026969 | 0.0 | 2.89 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.09 Other | | 0.08693 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 1604568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604568 -384.9589 -384.9589 149.25048 6.5184712 -20.998947 462.23191 -384.9589 0 1604600 -384.96018 -384.96018 -7.3177291 1.9580527 -9.8583013 -14.052939 -384.96018 0 1604700 -384.96025 -384.96025 -0.29394406 -0.0014620344 -5.2469514 4.3665812 -384.96025 0 1604800 -384.96025 -384.96025 1.3153597 1.4954326 2.0702827 0.38036382 -384.96025 0 1604900 -384.96025 -384.96025 0.32038303 0.39678797 0.023959466 0.54040164 -384.96025 0 1605000 -384.96025 -384.96025 0.029237288 0.079642658 0.33148095 -0.32341175 -384.96025 0 1605100 -384.96025 -384.96025 -0.055727029 -0.069852047 -0.046634466 -0.050694573 -384.96025 0 1605200 -384.96025 -384.96025 -0.015048017 -0.01410476 -0.01589323 -0.01514606 -384.96025 0 1605300 -384.96025 -384.96025 0.00094902225 0.0010539944 0.0010917681 0.00070130422 -384.96025 0 1605359 -384.96025 -384.96025 1.1018635e-07 1.2264189e-07 1.0340686e-07 1.0451031e-07 -384.96025 0 Loop time of 0.908276 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 = -384.958902249 -384.960251618 -384.960251618 Force two-norm initial, final = 0.37876 2.12021e-10 Force max component initial, final = 0.356516 9.46177e-11 Final line search alpha, max atom move = 1 9.46177e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77528 | 0.77528 | 0.77528 | 0.0 | 85.36 Neigh | 0.024287 | 0.024287 | 0.024287 | 0.0 | 2.67 Comm | 0.02632 | 0.02632 | 0.02632 | 0.0 | 2.90 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.09 Other | | 0.08138 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 1605359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605359 -384.91473 -384.91473 179.4471 -57.482905 -9.428659 605.25287 -384.91473 0 1605400 -384.9169 -384.9169 17.754541 -55.282407 73.728246 34.817783 -384.9169 0 1605500 -384.91698 -384.91698 4.3765313 3.7297696 4.9120124 4.4878119 -384.91698 0 1605600 -384.91698 -384.91698 1.6879562 2.6711375 2.0037453 0.38898584 -384.91698 0 1605700 -384.91698 -384.91698 0.54634866 0.14683379 0.27960912 1.2126031 -384.91698 0 1605800 -384.91698 -384.91698 -0.059081271 0.049176271 -0.19961567 -0.026804409 -384.91698 0 1605898 -384.91698 -384.91698 -0.0080066469 0.031156908 0.0051097351 -0.060286584 -384.91698 0 Loop time of 0.64107 on 1 procs for 539 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 = -384.914725743 -384.916977877 -384.916977877 Force two-norm initial, final = 0.497511 7.12764e-05 Force max component initial, final = 0.466897 4.64966e-05 Final line search alpha, max atom move = 1 4.64966e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53476 | 0.53476 | 0.53476 | 0.0 | 83.42 Neigh | 0.030006 | 0.030006 | 0.030006 | 0.0 | 4.68 Comm | 0.019055 | 0.019055 | 0.019055 | 0.0 | 2.97 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.09 Other | | 0.05659 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 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 : 1605898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605898 -384.86471 -384.86471 186.28155 -117.39365 -1.0247027 677.26301 -384.86471 0 1605900 -384.86492 -384.86492 32.393017 100.50825 98.38934 -101.71853 -384.86492 0 1606000 -384.86745 -384.86745 -2.8670778 -7.6160504 -0.48497883 -0.50020422 -384.86745 0 1606100 -384.86746 -384.86746 0.089070225 0.74147835 -0.24851376 -0.22575391 -384.86746 0 1606200 -384.86746 -384.86746 -0.12601245 -0.24689653 -0.086159718 -0.04498111 -384.86746 0 1606300 -384.86746 -384.86746 0.031031024 0.027889187 0.057452966 0.0077509206 -384.86746 0 1606400 -384.86746 -384.86746 0.0019203911 0.0062364397 0.010704858 -0.011180124 -384.86746 0 1606500 -384.86746 -384.86746 2.279309e-05 5.4511461e-05 5.6185489e-05 -4.2317681e-05 -384.86746 0 1606600 -384.86746 -384.86746 -2.1003251e-06 -2.0273604e-06 9.5102135e-07 -5.2246362e-06 -384.86746 0 1606700 -384.86746 -384.86746 -2.9408859e-09 -9.0115854e-09 -2.6223184e-10 4.5115943e-10 -384.86746 0 1606740 -384.86746 -384.86746 -1.209243e-08 -1.1840187e-08 -1.0703787e-08 -1.3733316e-08 -384.86746 0 Loop time of 0.964887 on 1 procs for 842 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 = -384.864705229 -384.867458975 -384.867458975 Force two-norm initial, final = 0.562067 1.70833e-11 Force max component initial, final = 0.522545 1.05937e-11 Final line search alpha, max atom move = 1 1.05937e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81752 | 0.81752 | 0.81752 | 0.0 | 84.73 Neigh | 0.033162 | 0.033162 | 0.033162 | 0.0 | 3.44 Comm | 0.0284 | 0.0284 | 0.0284 | 0.0 | 2.94 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.09 Other | | 0.08474 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606740 -384.81223 -384.81223 180.16707 -165.37244 0.3939231 705.47972 -384.81223 0 1606800 -384.81509 -384.81509 -1.1999031 13.430689 32.539025 -49.569423 -384.81509 0 1606900 -384.81516 -384.81516 -11.383458 -9.4697831 -9.0004694 -15.680122 -384.81516 0 1607000 -384.81517 -384.81517 -2.8285178 -2.0854971 -2.0299575 -4.3700987 -384.81517 0 1607100 -384.81517 -384.81517 0.13435414 0.70518276 -1.5680845 1.2659642 -384.81517 0 1607200 -384.81517 -384.81517 0.095682704 0.13220802 -0.03994737 0.19478746 -384.81517 0 1607300 -384.81517 -384.81517 0.076560727 0.20846422 0.036716334 -0.015498372 -384.81517 0 1607400 -384.81517 -384.81517 0.0042303341 0.0015487527 0.0091932844 0.0019489652 -384.81517 0 1607500 -384.81517 -384.81517 0.00073107727 0.00070931385 -0.0023061952 0.0037901132 -384.81517 0 1607600 -384.81517 -384.81517 1.5915557e-07 5.3820858e-07 5.6551233e-08 -1.1729312e-07 -384.81517 0 1607700 -384.81517 -384.81517 1.4361853e-08 -1.3776735e-07 1.0696777e-07 7.3885134e-08 -384.81517 0 1607733 -384.81517 -384.81517 2.768772e-10 -3.1760988e-09 -2.1223152e-09 6.1290456e-09 -384.81517 0 Loop time of 1.3247 on 1 procs for 993 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 = -384.81222514 -384.815169289 -384.815169289 Force two-norm initial, final = 0.592137 1.92995e-11 Force max component initial, final = 0.544423 4.72876e-12 Final line search alpha, max atom move = 1 4.72876e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0392 | 1.0392 | 1.0392 | 0.0 | 78.45 Neigh | 0.12818 | 0.12818 | 0.12818 | 0.0 | 9.68 Comm | 0.042991 | 0.042991 | 0.042991 | 0.0 | 3.25 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.0011585 | 0.0011585 | 0.0011585 | 0.0 | 0.09 Other | | 0.1129 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 216 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607733 -384.76033 -384.76033 178.17278 -177.98839 7.8671191 704.63962 -384.76033 0 1607800 -384.76311 -384.76311 5.5864667 -7.1423794 6.2394781 17.662302 -384.76311 0 1607900 -384.76317 -384.76317 -0.68029328 -1.6708913 -0.020146044 -0.3498425 -384.76317 0 1608000 -384.76317 -384.76317 -2.0119997 -2.3453178 -2.0800632 -1.6106182 -384.76317 0 1608100 -384.76317 -384.76317 -0.056838788 0.2446407 -0.13141198 -0.28374509 -384.76317 0 1608200 -384.76317 -384.76317 -0.21370796 -0.33300754 0.13951697 -0.44763331 -384.76317 0 1608300 -384.76317 -384.76317 -0.079910155 -0.15231311 0.055110874 -0.14252823 -384.76317 0 1608400 -384.76317 -384.76317 -0.039950455 0.017298343 -0.058050636 -0.079099072 -384.76317 0 1608500 -384.76317 -384.76317 -0.0091596693 0.0020798454 -0.0088984714 -0.020660382 -384.76317 0 1608600 -384.76317 -384.76317 -0.0015916803 -0.00058379531 -0.00027624841 -0.0039149972 -384.76317 0 1608700 -384.76317 -384.76317 -0.0021530234 -0.0018052541 -0.0015818373 -0.0030719789 -384.76317 0 1608800 -384.76317 -384.76317 0.00011823628 0.00015183703 -1.898142e-05 0.00022185322 -384.76317 0 1608900 -384.76317 -384.76317 3.2508077e-07 -1.1958174e-06 2.242236e-06 -7.1176282e-08 -384.76317 0 1609000 -384.76317 -384.76317 -4.3063168e-09 -1.0946845e-08 2.3309129e-09 -4.3030182e-09 -384.76317 0 1609005 -384.76317 -384.76317 5.3751794e-09 1.9441807e-08 -3.9393929e-09 6.2312392e-10 -384.76317 0 Loop time of 1.43977 on 1 procs for 1272 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 = -384.760331645 -384.763168738 -384.763168738 Force two-norm initial, final = 0.592933 1.59429e-11 Force max component initial, final = 0.543879 1.5013e-11 Final line search alpha, max atom move = 1 1.5013e-11 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.23 | 1.23 | 1.23 | 0.0 | 85.43 Neigh | 0.038225 | 0.038225 | 0.038225 | 0.0 | 2.65 Comm | 0.041914 | 0.041914 | 0.041914 | 0.0 | 2.91 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.02 Modify | 0.0013387 | 0.0013387 | 0.0013387 | 0.0 | 0.09 Other | | 0.128 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 74 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 : 1609005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609005 -384.71181 -384.71181 182.66529 -150.30456 16.604285 681.69615 -384.71181 0 1609100 -384.71435 -384.71435 13.304004 10.510093 27.453873 1.9480443 -384.71435 0 1609200 -384.71436 -384.71436 0.56015373 2.4362282 -1.7226984 0.96693137 -384.71436 0 1609300 -384.71436 -384.71436 0.43323867 1.1131401 0.87676817 -0.69019227 -384.71436 0 1609400 -384.71436 -384.71436 -0.22645432 -0.24018512 -0.25281268 -0.18636516 -384.71436 0 1609500 -384.71436 -384.71436 -0.048681668 -0.019531967 -0.10553442 -0.020978616 -384.71436 0 1609600 -384.71436 -384.71436 -0.0040429597 -0.045419623 -0.019129275 0.052420018 -384.71436 0 1609700 -384.71436 -384.71436 0.00085170267 -0.018779645 0.0056271664 0.015707587 -384.71436 0 1609800 -384.71436 -384.71436 -0.0025641593 -0.0041298917 -0.0015227569 -0.0020398294 -384.71436 0 1609900 -384.71436 -384.71436 -0.00027194517 9.2480905e-05 -0.00054879789 -0.00035951851 -384.71436 0 1610000 -384.71436 -384.71436 -3.7771947e-05 -1.9043372e-08 -6.2256457e-05 -5.1040341e-05 -384.71436 0 1610100 -384.71436 -384.71436 1.4125484e-07 1.743084e-07 -1.9718835e-07 4.4664445e-07 -384.71436 0 1610200 -384.71436 -384.71436 -1.3641063e-09 1.1904838e-08 -5.166379e-09 -1.0830778e-08 -384.71436 0 1610240 -384.71436 -384.71436 9.2818033e-09 -4.0317912e-09 5.5386774e-09 2.6338524e-08 -384.71436 0 Loop time of 1.42749 on 1 procs for 1235 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 = -384.711814749 -384.714361537 -384.714361537 Force two-norm initial, final = 0.568618 2.14965e-11 Force max component initial, final = 0.526278 2.03301e-11 Final line search alpha, max atom move = 1 2.03301e-11 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2248 | 1.2248 | 1.2248 | 0.0 | 85.80 Neigh | 0.03161 | 0.03161 | 0.03161 | 0.0 | 2.21 Comm | 0.040976 | 0.040976 | 0.040976 | 0.0 | 2.87 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.02 Modify | 0.0013864 | 0.0013864 | 0.0013864 | 0.0 | 0.10 Other | | 0.1285 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 58 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 : 1610240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610240 -384.66898 -384.66898 194.68006 -89.016335 26.1733 646.88322 -384.66898 0 1610300 -384.67111 -384.67111 -7.6373106 -15.134109 -10.438619 2.6607963 -384.67111 0 1610400 -384.67114 -384.67114 -1.4765182 0.88382869 0.25066242 -5.5640458 -384.67114 0 1610500 -384.67116 -384.67116 3.3177992 1.0590676 1.4221951 7.472135 -384.67116 0 1610600 -384.67116 -384.67116 1.0247122 1.9407166 -0.59788208 1.731302 -384.67116 0 1610700 -384.67116 -384.67116 0.23535085 0.070261361 0.49661265 0.13917855 -384.67116 0 1610800 -384.67116 -384.67116 0.046223922 -0.0092308363 0.079428645 0.068473956 -384.67116 0 1610900 -384.67116 -384.67116 0.063483935 -0.0064953517 0.18007502 0.016872134 -384.67116 0 1611000 -384.67116 -384.67116 0.00046902519 -0.0030340729 -0.012320644 0.016761792 -384.67116 0 1611100 -384.67116 -384.67116 -5.4196041e-05 0.00063933679 0.00086265222 -0.0016645771 -384.67116 0 1611200 -384.67116 -384.67116 1.2610198e-06 4.8400725e-06 -4.8370602e-06 3.7800472e-06 -384.67116 0 1611300 -384.67116 -384.67116 2.681827e-07 1.9530826e-07 3.3749768e-07 2.7174216e-07 -384.67116 0 1611396 -384.67116 -384.67116 -1.55944e-09 -2.5665199e-09 -1.7203687e-09 -3.9143147e-10 -384.67116 0 Loop time of 1.36464 on 1 procs for 1156 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 = -384.668981066 -384.67116026 -384.67116026 Force two-norm initial, final = 0.530948 5.35742e-12 Force max component initial, final = 0.499505 1.98252e-12 Final line search alpha, max atom move = 1 1.98252e-12 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1398 | 1.1398 | 1.1398 | 0.0 | 83.52 Neigh | 0.062399 | 0.062399 | 0.062399 | 0.0 | 4.57 Comm | 0.040833 | 0.040833 | 0.040833 | 0.0 | 2.99 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.02 Modify | 0.0012524 | 0.0012524 | 0.0012524 | 0.0 | 0.09 Other | | 0.1201 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611396 -384.63347 -384.63347 186.38321 -35.589083 23.642882 571.09583 -384.63347 0 1611400 -384.63402 -384.63402 -258.29043 -509.74587 -641.55355 376.42814 -384.63402 0 1611500 -384.6351 -384.6351 -7.9366903 -15.974894 -13.501002 5.6658252 -384.6351 0 1611600 -384.63511 -384.63511 -0.58963887 -0.16247316 -1.2919521 -0.31449138 -384.63511 0 1611700 -384.63511 -384.63511 -0.087151531 0.0052904474 -0.14982295 -0.11692209 -384.63511 0 1611800 -384.63511 -384.63511 -0.032461721 -0.029277821 -0.033565459 -0.034541882 -384.63511 0 1611900 -384.63511 -384.63511 0.001237554 -0.0061205317 0.0016555535 0.0081776402 -384.63511 0 1611967 -384.63511 -384.63511 -0.0014258487 0.0036333857 -0.0024514155 -0.0054595163 -384.63511 0 Loop time of 0.671329 on 1 procs for 571 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 = -384.633469786 -384.635114954 -384.635114954 Force two-norm initial, final = 0.464185 8.3358e-06 Force max component initial, final = 0.441089 4.21631e-06 Final line search alpha, max atom move = 1 4.21631e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55581 | 0.55581 | 0.55581 | 0.0 | 82.79 Neigh | 0.035886 | 0.035886 | 0.035886 | 0.0 | 5.35 Comm | 0.020255 | 0.020255 | 0.020255 | 0.0 | 3.02 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.10 Other | | 0.05862 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611967 -384.60564 -384.60564 157.63815 -16.273309 15.610154 473.57762 -384.60564 0 1612000 -384.60664 -384.60664 -17.162764 -26.491486 -8.1279648 -16.86884 -384.60664 0 1612100 -384.60671 -384.60671 -4.6329034 -2.3022636 -1.8908437 -9.705603 -384.60671 0 1612200 -384.60672 -384.60672 -1.996236 -0.26167705 -0.13858313 -5.588448 -384.60672 0 1612300 -384.60672 -384.60672 -0.48498054 -0.035919033 0.02955521 -1.4485778 -384.60672 0 1612400 -384.60672 -384.60672 0.059799672 -0.22485698 0.37150173 0.032754271 -384.60672 0 1612500 -384.60672 -384.60672 0.058511847 0.16012732 0.0091576134 0.0062506126 -384.60672 0 1612600 -384.60672 -384.60672 0.028178551 -0.026409505 0.025095841 0.085849319 -384.60672 0 1612700 -384.60672 -384.60672 0.0079006622 0.0030425237 0.0022777059 0.018381757 -384.60672 0 1612800 -384.60672 -384.60672 1.2660085e-05 0.00053701745 -0.00032942885 -0.00016960835 -384.60672 0 1612900 -384.60672 -384.60672 1.2280078e-06 5.2828001e-06 2.2380604e-05 -2.3979381e-05 -384.60672 0 1613000 -384.60672 -384.60672 -3.8736362e-08 7.9393768e-07 5.5393904e-07 -1.4640858e-06 -384.60672 0 1613100 -384.60672 -384.60672 1.067039e-09 -2.9602573e-08 6.3879584e-09 2.6415731e-08 -384.60672 0 1613147 -384.60672 -384.60672 -1.3746066e-09 4.0416417e-10 -2.3752661e-09 -2.1527179e-09 -384.60672 0 Loop time of 1.368 on 1 procs for 1180 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 = -384.605640523 -384.606717148 -384.606717148 Force two-norm initial, final = 0.382962 3.13698e-12 Force max component initial, final = 0.365849 1.83533e-12 Final line search alpha, max atom move = 1 1.83533e-12 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1561 | 1.1561 | 1.1561 | 0.0 | 84.51 Neigh | 0.048202 | 0.048202 | 0.048202 | 0.0 | 3.52 Comm | 0.040215 | 0.040215 | 0.040215 | 0.0 | 2.94 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.02 Modify | 0.0013106 | 0.0013106 | 0.0013106 | 0.0 | 0.10 Other | | 0.1219 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613147 -384.58544 -384.58544 107.61119 -33.323458 2.8811098 353.27591 -384.58544 0 1613200 -384.586 -384.586 -23.249472 -36.947403 -29.658619 -3.1423932 -384.586 0 1613300 -384.58602 -384.58602 -1.4079309 -3.0567713 0.36852374 -1.5355451 -384.58602 0 1613400 -384.58602 -384.58602 -0.6318439 0.082554183 -1.5969993 -0.38108662 -384.58602 0 1613500 -384.58602 -384.58602 1.268376 1.7899702 1.6257975 0.38936017 -384.58602 0 1613600 -384.58602 -384.58602 -0.032661393 -0.11912769 0.35181047 -0.33066696 -384.58602 0 1613700 -384.58602 -384.58602 -0.010052754 -0.013492478 -0.010407536 -0.0062582488 -384.58602 0 1613800 -384.58602 -384.58602 -6.5923773e-05 -4.1284843e-05 -9.7219477e-05 -5.9266998e-05 -384.58602 0 1613900 -384.58602 -384.58602 1.1686854e-08 1.1393192e-06 -1.0404115e-06 -6.3847186e-08 -384.58602 0 1613923 -384.58602 -384.58602 7.3465061e-08 7.9337896e-08 1.2404371e-07 1.7013578e-08 -384.58602 0 Loop time of 0.945962 on 1 procs for 776 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 = -384.58544485 -384.586021212 -384.586021212 Force two-norm initial, final = 0.285366 1.4366e-10 Force max component initial, final = 0.272966 9.58597e-11 Final line search alpha, max atom move = 1 9.58597e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78709 | 0.78709 | 0.78709 | 0.0 | 83.21 Neigh | 0.045781 | 0.045781 | 0.045781 | 0.0 | 4.84 Comm | 0.028365 | 0.028365 | 0.028365 | 0.0 | 3.00 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.09 Other | | 0.08367 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613923 -384.57304 -384.57304 66.26523 -39.124891 -1.893894 239.81447 -384.57304 0 1614000 -384.57328 -384.57328 3.6414405 -3.7704793 6.0283352 8.6664657 -384.57328 0 1614100 -384.57328 -384.57328 -0.43494462 -1.8543721 0.1657316 0.38380664 -384.57328 0 1614200 -384.57328 -384.57328 0.69251899 -0.31006562 0.87897399 1.5086486 -384.57328 0 1614300 -384.57328 -384.57328 0.02574125 0.015842545 0.038040698 0.023340506 -384.57328 0 1614400 -384.57328 -384.57328 -0.010692845 -0.0117658 -0.010151975 -0.01016076 -384.57328 0 1614420 -384.57328 -384.57328 -0.0014317951 -0.0035644285 -0.0023942325 0.0016632757 -384.57328 0 Loop time of 0.589989 on 1 procs for 497 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 = -384.573041804 -384.573279385 -384.573279385 Force two-norm initial, final = 0.193894 3.64162e-06 Force max component initial, final = 0.185323 2.75486e-06 Final line search alpha, max atom move = 1 2.75486e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50422 | 0.50422 | 0.50422 | 0.0 | 85.46 Neigh | 0.014041 | 0.014041 | 0.014041 | 0.0 | 2.38 Comm | 0.017273 | 0.017273 | 0.017273 | 0.0 | 2.93 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.10 Other | | 0.05378 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 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 : 1614420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614420 -384.5689 -384.5689 42.765648 -1.9639356 1.6694379 128.59144 -384.5689 0 1614500 -384.56895 -384.56895 -4.6257394 -2.3501516 -1.2034594 -10.323607 -384.56895 0 1614600 -384.56895 -384.56895 -0.85934042 -0.7837934 -0.74977782 -1.04445 -384.56895 0 1614700 -384.56895 -384.56895 0.13793614 0.44625469 0.34018497 -0.37263125 -384.56895 0 1614800 -384.56895 -384.56895 -0.18010894 -0.2256814 -0.22215312 -0.092492308 -384.56895 0 1614900 -384.56895 -384.56895 0.049775416 0.098194894 0.061039798 -0.0099084432 -384.56895 0 1615000 -384.56895 -384.56895 0.0039818325 0.0088786879 0.040496465 -0.037429655 -384.56895 0 1615100 -384.56895 -384.56895 0.03133257 0.039486291 0.036929644 0.017581773 -384.56895 0 1615200 -384.56895 -384.56895 0.0024049318 3.5892208e-05 0.0063212577 0.0008576454 -384.56895 0 1615300 -384.56895 -384.56895 0.0061977627 0.0080020491 -0.0033086122 0.013899851 -384.56895 0 1615338 -384.56895 -384.56895 0.0076697061 0.011229375 0.0035696044 0.0082101394 -384.56895 0 Loop time of 1.04295 on 1 procs for 918 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 = -384.568895084 -384.568947004 -384.568947004 Force two-norm initial, final = 0.101599 1.34601e-05 Force max component initial, final = 0.0993809 8.67902e-06 Final line search alpha, max atom move = 1 8.67902e-06 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90327 | 0.90327 | 0.90327 | 0.0 | 86.61 Neigh | 0.012722 | 0.012722 | 0.012722 | 0.0 | 1.22 Comm | 0.029795 | 0.029795 | 0.029795 | 0.0 | 2.86 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.10 Other | | 0.09596 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 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 : 1615338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615338 -384.57315 -384.57315 23.175133 51.94347 6.9978562 10.584073 -384.57315 0 1615400 -384.57316 -384.57316 1.4261964 -0.18598233 -0.048006215 4.5125779 -384.57316 0 1615500 -384.57316 -384.57316 0.52040639 0.57462989 0.56028769 0.4263016 -384.57316 0 1615600 -384.57316 -384.57316 0.38744583 0.4775057 0.20203919 0.4827926 -384.57316 0 1615700 -384.57316 -384.57316 0.0023308391 -0.0047976967 -0.010821336 0.022611549 -384.57316 0 1615800 -384.57316 -384.57316 0.0083221361 0.01004903 0.0073551154 0.0075622631 -384.57316 0 1615900 -384.57316 -384.57316 0.00033027067 0.00016089578 -0.00014389205 0.00097380827 -384.57316 0 1616000 -384.57316 -384.57316 5.5159461e-07 1.5110629e-05 -6.3943625e-05 5.048778e-05 -384.57316 0 1616100 -384.57316 -384.57316 -6.0055182e-09 3.1338268e-08 -6.0392825e-08 1.1038003e-08 -384.57316 0 1616125 -384.57316 -384.57316 -1.1409365e-08 -3.8577012e-08 -2.2516316e-08 2.6865234e-08 -384.57316 0 Loop time of 0.900792 on 1 procs for 787 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 = -384.573145323 -384.573158166 -384.573158166 Force two-norm initial, final = 0.0434457 4.08075e-11 Force max component initial, final = 0.0401458 2.98147e-11 Final line search alpha, max atom move = 1 2.98147e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78273 | 0.78273 | 0.78273 | 0.0 | 86.89 Neigh | 0.0079792 | 0.0079792 | 0.0079792 | 0.0 | 0.89 Comm | 0.025777 | 0.025777 | 0.025777 | 0.0 | 2.86 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.10 Other | | 0.08327 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 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 : 1616125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616125 -384.58538 -384.58538 -15.636729 71.050116 7.3651642 -125.32547 -384.58538 0 1616200 -384.58551 -384.58551 4.6274009 7.0773906 7.056864 -0.25205195 -384.58551 0 1616300 -384.58551 -384.58551 2.9966209 4.0540717 4.0355031 0.90028777 -384.58551 0 1616400 -384.58551 -384.58551 0.0026276097 0.029219978 -0.043634008 0.022296859 -384.58551 0 1616500 -384.58551 -384.58551 -0.050297784 -0.051624419 -0.032620817 -0.066648117 -384.58551 0 1616600 -384.58551 -384.58551 -0.004458091 -0.0026308041 0.00026073778 -0.011004207 -384.58551 0 1616700 -384.58551 -384.58551 -0.00013549128 -8.2990261e-05 -0.00026843781 -5.5045774e-05 -384.58551 0 1616800 -384.58551 -384.58551 -1.3499522e-07 -2.1246024e-07 -1.5377209e-08 -1.7714822e-07 -384.58551 0 1616900 -384.58551 -384.58551 2.8741963e-08 3.0735466e-08 3.6416432e-08 1.907399e-08 -384.58551 0 1616917 -384.58551 -384.58551 6.3122328e-08 4.3123652e-08 2.1601188e-08 1.2464214e-07 -384.58551 0 Loop time of 0.87991 on 1 procs for 792 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 = -384.585381486 -384.585510365 -384.585510365 Force two-norm initial, final = 0.118823 1.04329e-10 Force max component initial, final = 0.0968627 9.63397e-11 Final line search alpha, max atom move = 1 9.63397e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75924 | 0.75924 | 0.75924 | 0.0 | 86.29 Neigh | 0.014823 | 0.014823 | 0.014823 | 0.0 | 1.68 Comm | 0.025343 | 0.025343 | 0.025343 | 0.0 | 2.88 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.09 Other | | 0.07948 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 1616917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616917 -384.605 -384.605 -79.23116 43.916257 0.50201908 -282.11176 -384.605 0 1617000 -384.60545 -384.60545 4.2950495 9.954679 9.666615 -6.7361453 -384.60545 0 1617100 -384.60547 -384.60547 4.2595276 7.5074085 7.4054405 -2.134266 -384.60547 0 1617200 -384.60547 -384.60547 1.8050852 2.576503 2.552724 0.28602848 -384.60547 0 1617300 -384.60547 -384.60547 -0.11304254 0.097052897 -0.36593864 -0.070241874 -384.60547 0 1617400 -384.60547 -384.60547 -0.068572906 -0.12236361 -0.056973541 -0.026381569 -384.60547 0 1617500 -384.60547 -384.60547 -0.033283428 -0.054951116 -0.054343529 0.0094443615 -384.60547 0 1617600 -384.60547 -384.60547 -0.02464126 -0.041568063 0.0071691368 -0.039524853 -384.60547 0 1617700 -384.60547 -384.60547 0.00061353376 -0.0070845075 -0.0022254112 0.01115052 -384.60547 0 1617800 -384.60547 -384.60547 5.7246414e-05 3.9451791e-05 7.0804397e-05 6.1483053e-05 -384.60547 0 1617900 -384.60547 -384.60547 3.7551606e-07 3.2850796e-07 4.1526017e-07 3.8278006e-07 -384.60547 0 1618000 -384.60547 -384.60547 -3.1349901e-08 -8.3203002e-09 -5.9645859e-08 -2.6083544e-08 -384.60547 0 1618056 -384.60547 -384.60547 -2.7507904e-09 -3.4783563e-09 -3.0618453e-09 -1.7121697e-09 -384.60547 0 Loop time of 1.42439 on 1 procs for 1139 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 = -384.6050026 -384.605474612 -384.605474612 Force two-norm initial, final = 0.232476 4.45942e-12 Force max component initial, final = 0.218036 2.6879e-12 Final line search alpha, max atom move = 1 2.6879e-12 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1538 | 1.1538 | 1.1538 | 0.0 | 81.00 Neigh | 0.10033 | 0.10033 | 0.10033 | 0.0 | 7.04 Comm | 0.044297 | 0.044297 | 0.044297 | 0.0 | 3.11 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.0012619 | 0.0012619 | 0.0012619 | 0.0 | 0.09 Other | | 0.1245 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 176 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618056 -384.63202 -384.63202 -142.70702 13.501274 -10.780021 -430.84231 -384.63202 0 1618100 -384.63299 -384.63299 -13.294666 -37.557849 -41.866143 39.539995 -384.63299 0 1618200 -384.63304 -384.63304 -15.059857 -24.763733 -24.64443 4.2285926 -384.63304 0 1618300 -384.63306 -384.63306 -4.1517467 -6.2004464 -6.1771499 -0.077643916 -384.63306 0 1618400 -384.63306 -384.63306 -3.0956891 -4.0073687 -3.9958463 -1.2838524 -384.63306 0 1618500 -384.63306 -384.63306 0.23589943 0.62104258 -0.27740184 0.36405756 -384.63306 0 1618600 -384.63306 -384.63306 0.11941373 0.1710587 0.023420972 0.16376151 -384.63306 0 1618700 -384.63306 -384.63306 0.076664311 0.042509405 0.13588472 0.051598803 -384.63306 0 1618800 -384.63306 -384.63306 -0.014997642 0.03912343 0.0069777709 -0.091094126 -384.63306 0 1618900 -384.63306 -384.63306 0.00081635553 0.0079566715 -0.0023542341 -0.0031533708 -384.63306 0 1618994 -384.63306 -384.63306 -0.0012594652 -0.0043933534 0.0036951829 -0.0030802252 -384.63306 0 Loop time of 1.16872 on 1 procs for 938 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 = -384.632023469 -384.633057526 -384.633057526 Force two-norm initial, final = 0.348895 5.1274e-06 Force max component initial, final = 0.332949 3.39433e-06 Final line search alpha, max atom move = 1 3.39433e-06 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92544 | 0.92544 | 0.92544 | 0.0 | 79.18 Neigh | 0.10533 | 0.10533 | 0.10533 | 0.0 | 9.01 Comm | 0.03733 | 0.03733 | 0.03733 | 0.0 | 3.19 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.09 Other | | 0.09941 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 197 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618994 -384.66698 -384.66698 -187.51171 16.944239 -22.93523 -556.54415 -384.66698 0 1619000 -384.66815 -384.66815 104.99598 117.92007 188.99542 8.0724384 -384.66815 0 1619100 -384.6686 -384.6686 15.170646 29.646974 27.661305 -11.79634 -384.6686 0 1619200 -384.66863 -384.66863 5.5884231 10.330255 10.496724 -4.0617094 -384.66863 0 1619300 -384.66864 -384.66864 3.0437164 4.5058475 4.5678061 0.057495531 -384.66864 0 1619400 -384.66864 -384.66864 0.45791912 0.69272 0.49548274 0.18555462 -384.66864 0 1619500 -384.66864 -384.66864 -0.077575113 -0.1176027 -0.086654767 -0.028467871 -384.66864 0 1619600 -384.66864 -384.66864 -1.2943842e-05 0.0022362767 -0.00044914935 -0.0018259589 -384.66864 0 1619700 -384.66864 -384.66864 0.0028927899 0.0029361969 0.0028438754 0.0028982973 -384.66864 0 1619742 -384.66864 -384.66864 0.00028167673 0.00033881356 0.00026580577 0.00024041084 -384.66864 0 Loop time of 0.940726 on 1 procs for 748 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 = -384.666982686 -384.66863737 -384.66863737 Force two-norm initial, final = 0.449743 3.91438e-07 Force max component initial, final = 0.430004 2.617e-07 Final line search alpha, max atom move = 1 2.617e-07 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72652 | 0.72652 | 0.72652 | 0.0 | 77.23 Neigh | 0.10508 | 0.10508 | 0.10508 | 0.0 | 11.17 Comm | 0.030829 | 0.030829 | 0.030829 | 0.0 | 3.28 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.08 Other | | 0.07732 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 190 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619742 -384.70978 -384.70978 -204.57535 58.428631 -27.584031 -644.57066 -384.70978 0 1619800 -384.71198 -384.71198 -2.9281382 15.827696 -10.185105 -14.427006 -384.71198 0 1619900 -384.71204 -384.71204 2.6328173 3.6743782 4.8484056 -0.62433195 -384.71204 0 1620000 -384.71204 -384.71204 0.91876131 0.0066198898 -0.10395933 2.8536234 -384.71204 0 1620100 -384.71204 -384.71204 -0.79884054 -0.97518574 -0.75723074 -0.66410514 -384.71204 0 1620200 -384.71204 -384.71204 -0.0045822666 -0.010533061 0.0055234835 -0.0087372219 -384.71204 0 1620300 -384.71204 -384.71204 -0.025878398 0.010980243 -0.069404714 -0.019210722 -384.71204 0 1620400 -384.71204 -384.71204 -0.0069715582 -0.0058122872 -0.0090356767 -0.0060667107 -384.71204 0 1620500 -384.71204 -384.71204 8.5111084e-05 0.00044266722 7.06982e-05 -0.00025803217 -384.71204 0 1620600 -384.71204 -384.71204 8.2690791e-08 -5.4856849e-06 4.5133591e-07 5.2824214e-06 -384.71204 0 1620666 -384.71204 -384.71204 -2.1493706e-09 -3.9137435e-09 -1.0899854e-08 8.3654853e-09 -384.71204 0 Loop time of 1.09834 on 1 procs for 924 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 = -384.709777303 -384.712036857 -384.712036857 Force two-norm initial, final = 0.522737 1.13736e-11 Force max component initial, final = 0.4979 8.41737e-12 Final line search alpha, max atom move = 1 8.41737e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92543 | 0.92543 | 0.92543 | 0.0 | 84.26 Neigh | 0.038205 | 0.038205 | 0.038205 | 0.0 | 3.48 Comm | 0.032701 | 0.032701 | 0.032701 | 0.0 | 2.98 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.10 Other | | 0.1008 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620666 -384.75927 -384.75927 -202.76971 110.95597 -20.21941 -699.04568 -384.75927 0 1620700 -384.76176 -384.76176 -12.775514 9.3108824 -32.678014 -14.959411 -384.76176 0 1620800 -384.76196 -384.76196 1.800568 1.8344046 1.9065233 1.6607762 -384.76196 0 1620900 -384.76197 -384.76197 1.1154347 -0.95033142 2.8457246 1.4509109 -384.76197 0 1621000 -384.76197 -384.76197 0.069572387 0.052087872 0.025135186 0.1314941 -384.76197 0 1621100 -384.76197 -384.76197 -0.0011583478 -0.0036717887 0.010525983 -0.010329238 -384.76197 0 1621200 -384.76197 -384.76197 0.00030963218 0.0010277731 -6.220919e-05 -3.6667372e-05 -384.76197 0 1621224 -384.76197 -384.76197 0.0003629862 0.00028056974 0.0005964389 0.00021194997 -384.76197 0 Loop time of 0.641431 on 1 procs for 558 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 = -384.759266789 -384.76196851 -384.76196851 Force two-norm initial, final = 0.572147 5.54059e-07 Force max component initial, final = 0.539838 4.6049e-07 Final line search alpha, max atom move = 1 4.6049e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53566 | 0.53566 | 0.53566 | 0.0 | 83.51 Neigh | 0.028153 | 0.028153 | 0.028153 | 0.0 | 4.39 Comm | 0.019311 | 0.019311 | 0.019311 | 0.0 | 3.01 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.10 Other | | 0.05757 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621224 -384.81312 -384.81312 -196.91987 137.52884 -13.617142 -714.67131 -384.81312 0 1621300 -384.816 -384.816 -40.452308 -59.941209 -78.435092 17.019377 -384.816 0 1621400 -384.81607 -384.81607 -7.668883 -15.399302 -17.350428 9.7430815 -384.81607 0 1621500 -384.81609 -384.81609 -3.2568909 -7.2048544 -7.0424212 4.476603 -384.81609 0 1621600 -384.81609 -384.81609 -0.71993538 4.2023283 -3.7200701 -2.6420644 -384.81609 0 1621700 -384.81609 -384.81609 -0.55757167 -0.36155205 -0.84849772 -0.46266523 -384.81609 0 1621800 -384.81609 -384.81609 -0.1760349 -0.16049376 -0.33742779 -0.030183152 -384.81609 0 1621900 -384.81609 -384.81609 -0.51860318 -0.66976873 -0.88905518 0.0030143717 -384.81609 0 1622000 -384.81609 -384.81609 0.39593203 0.645224 0.27270715 0.26986495 -384.81609 0 1622100 -384.81609 -384.81609 0.059956319 0.044691316 0.19615553 -0.060977893 -384.81609 0 1622200 -384.81609 -384.81609 0.0016070384 0.0025321552 0.0016659476 0.00062301239 -384.81609 0 1622300 -384.81609 -384.81609 -0.0013393887 -0.00029912987 -0.00064649841 -0.0030725378 -384.81609 0 1622400 -384.81609 -384.81609 -2.5102715e-06 -3.4050403e-06 -3.0463994e-06 -1.0793747e-06 -384.81609 0 1622440 -384.81609 -384.81609 -6.0714208e-08 -1.2884853e-07 -1.4448083e-07 9.1186741e-08 -384.81609 0 Loop time of 1.52326 on 1 procs for 1216 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 = -384.813121083 -384.816093699 -384.816093699 Force two-norm initial, final = 0.589034 1.65478e-10 Force max component initial, final = 0.55177 1.11523e-10 Final line search alpha, max atom move = 1 1.11523e-10 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1834 | 1.1834 | 1.1834 | 0.0 | 77.69 Neigh | 0.15966 | 0.15966 | 0.15966 | 0.0 | 10.48 Comm | 0.049928 | 0.049928 | 0.049928 | 0.0 | 3.28 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.0013208 | 0.0013208 | 0.0013208 | 0.0 | 0.09 Other | | 0.1287 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 299 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622440 -384.86851 -384.86851 -196.13468 132.30956 -11.982317 -708.73128 -384.86851 0 1622500 -384.87145 -384.87145 5.7482076 45.337718 13.487072 -41.580167 -384.87145 0 1622600 -384.87152 -384.87152 4.413594 1.7032142 6.6062456 4.9313221 -384.87152 0 1622700 -384.87152 -384.87152 0.26007273 0.42817042 -0.2756431 0.62769089 -384.87152 0 1622800 -384.87152 -384.87152 0.2182287 0.17339638 0.50558269 -0.024292974 -384.87152 0 1622900 -384.87152 -384.87152 0.15842928 0.16417342 0.31791175 -0.0067973202 -384.87152 0 1623000 -384.87152 -384.87152 -0.030283503 -0.023187936 -0.012990083 -0.054672489 -384.87152 0 1623100 -384.87152 -384.87152 0.0035336316 0.0030529053 0.0040300903 0.003517899 -384.87152 0 Loop time of 0.787606 on 1 procs for 660 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 = -384.868505578 -384.87152083 -384.87152083 Force two-norm initial, final = 0.584273 4.77576e-06 Force max component initial, final = 0.54705 3.11005e-06 Final line search alpha, max atom move = 1 3.11005e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65699 | 0.65699 | 0.65699 | 0.0 | 83.42 Neigh | 0.034583 | 0.034583 | 0.034583 | 0.0 | 4.39 Comm | 0.023943 | 0.023943 | 0.023943 | 0.0 | 3.04 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.09 Other | | 0.07123 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623100 -384.92215 -384.92215 -200.57318 97.721035 -16.793691 -682.64688 -384.92215 0 1623200 -384.925 -384.925 9.3644743 8.5774424 12.161744 7.3542368 -384.925 0 1623300 -384.92501 -384.92501 -0.82711856 -0.69547671 -1.025836 -0.76004294 -384.92501 0 1623400 -384.92501 -384.92501 -0.39906286 -0.58599363 -0.28844779 -0.32274717 -384.92501 0 1623500 -384.92501 -384.92501 -0.037108088 0.024742068 0.079675414 -0.21574175 -384.92501 0 1623600 -384.92501 -384.92501 0.005537261 -0.034472607 -0.063752064 0.11483645 -384.92501 0 1623700 -384.92501 -384.92501 -0.038301241 -0.10045464 -0.090412338 0.075963256 -384.92501 0 1623800 -384.92501 -384.92501 0.10062306 0.067609185 0.077226559 0.15703342 -384.92501 0 1623900 -384.92501 -384.92501 -0.0027400034 -0.0019295737 -0.0034548031 -0.0028356334 -384.92501 0 1624000 -384.92501 -384.92501 -3.3148074e-05 -0.00025871542 0.00018583662 -2.6565418e-05 -384.92501 0 1624094 -384.92501 -384.92501 2.482836e-07 -2.4282939e-05 1.3167513e-05 1.1860276e-05 -384.92501 0 Loop time of 1.15869 on 1 procs for 994 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 = -384.922154363 -384.925006718 -384.925006718 Force two-norm initial, final = 0.55935 6.57745e-08 Force max component initial, final = 0.526793 1.87301e-08 Final line search alpha, max atom move = 1 1.87301e-08 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97001 | 0.97001 | 0.97001 | 0.0 | 83.72 Neigh | 0.048139 | 0.048139 | 0.048139 | 0.0 | 4.15 Comm | 0.034894 | 0.034894 | 0.034894 | 0.0 | 3.01 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.09 Other | | 0.1044 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624094 -384.97045 -384.97045 -195.00369 47.374031 -20.20488 -612.18022 -384.97045 0 1624100 -384.97206 -384.97206 117.39199 41.780714 246.16025 64.235002 -384.97206 0 1624200 -384.97273 -384.97273 -3.7533866 -6.2012202 3.212336 -8.2712757 -384.97273 0 1624300 -384.97274 -384.97274 0.91315343 0.62400933 0.16777129 1.9476797 -384.97274 0 1624400 -384.97274 -384.97274 0.057691315 0.11718342 0.092178459 -0.036287934 -384.97274 0 1624500 -384.97274 -384.97274 -0.086436519 -0.083274173 -0.11722354 -0.058811848 -384.97274 0 1624600 -384.97274 -384.97274 -0.00028417178 -0.00015747463 -0.00037887096 -0.00031616974 -384.97274 0 1624700 -384.97274 -384.97274 -2.6917755e-05 -2.074516e-05 -4.9878777e-05 -1.0129329e-05 -384.97274 0 1624800 -384.97274 -384.97274 -1.2008136e-06 -1.0680161e-06 -1.3641555e-06 -1.1702693e-06 -384.97274 0 1624900 -384.97274 -384.97274 -2.5881542e-09 -4.5794366e-09 1.2671915e-08 -1.5856941e-08 -384.97274 0 1624919 -384.97274 -384.97274 9.2745838e-09 6.4291503e-09 9.129677e-09 1.2264924e-08 -384.97274 0 Loop time of 0.946788 on 1 procs for 825 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 = -384.970448896 -384.972740088 -384.972740088 Force two-norm initial, final = 0.498088 1.54093e-11 Force max component initial, final = 0.472305 9.46445e-12 Final line search alpha, max atom move = 1 9.46445e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79762 | 0.79762 | 0.79762 | 0.0 | 84.24 Neigh | 0.033434 | 0.033434 | 0.033434 | 0.0 | 3.53 Comm | 0.028457 | 0.028457 | 0.028457 | 0.0 | 3.01 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.10 Other | | 0.08614 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624919 -385.009 -385.009 -163.3661 -3.3626171 -10.481187 -476.25451 -385.009 0 1625000 -385.01035 -385.01035 6.2606196 10.9715 9.9181782 -2.1078196 -385.01035 0 1625100 -385.01038 -385.01038 0.16252217 0.96188206 -0.40155319 -0.072762362 -385.01038 0 1625200 -385.01038 -385.01038 -0.67403536 -0.64106838 -0.22341126 -1.1576265 -385.01038 0 1625300 -385.01038 -385.01038 0.17013015 -0.090668413 0.38710479 0.21395406 -385.01038 0 1625400 -385.01038 -385.01038 -0.0024721358 0.016741376 -0.034593527 0.010435743 -385.01038 0 1625500 -385.01038 -385.01038 -0.0011337855 -0.0021964983 -0.0024582642 0.0012534061 -385.01038 0 1625600 -385.01038 -385.01038 -5.8894433e-06 -8.6004008e-05 0.00010627636 -3.7940678e-05 -385.01038 0 1625700 -385.01038 -385.01038 1.9080889e-08 1.4017856e-08 1.3499474e-08 2.9725336e-08 -385.01038 0 1625705 -385.01038 -385.01038 -1.7191652e-08 -5.5519977e-09 -1.5693652e-09 -4.4453593e-08 -385.01038 0 Loop time of 0.910923 on 1 procs for 786 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 = -385.008996731 -385.010379178 -385.010379178 Force two-norm initial, final = 0.38623 5.74142e-11 Force max component initial, final = 0.367355 3.42945e-11 Final line search alpha, max atom move = 1 3.42945e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76074 | 0.76074 | 0.76074 | 0.0 | 83.51 Neigh | 0.040104 | 0.040104 | 0.040104 | 0.0 | 4.40 Comm | 0.027588 | 0.027588 | 0.027588 | 0.0 | 3.03 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.09 Other | | 0.08147 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625705 -385.03338 -385.03338 -112.70862 -58.22286 8.8721882 -288.77518 -385.03338 0 1625800 -385.03389 -385.03389 -3.2198716 1.364772 -1.4719276 -9.5524591 -385.03389 0 1625900 -385.0339 -385.0339 -2.0909526 -1.0739737 -3.7945751 -1.4043088 -385.0339 0 1626000 -385.0339 -385.0339 -0.62806445 -0.44734357 -1.1473594 -0.28949037 -385.0339 0 1626100 -385.0339 -385.0339 0.07956817 0.092688923 0.25463779 -0.1086222 -385.0339 0 1626200 -385.0339 -385.0339 0.090867733 0.14976968 -0.026080675 0.1489142 -385.0339 0 1626300 -385.0339 -385.0339 0.017155294 0.005306483 0.0098665643 0.036292835 -385.0339 0 1626373 -385.0339 -385.0339 -0.023096527 -0.026937969 -0.023729888 -0.018621722 -385.0339 0 Loop time of 0.73594 on 1 procs for 668 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 = -385.033381534 -385.0338967 -385.0338967 Force two-norm initial, final = 0.238825 3.5271e-05 Force max component initial, final = 0.222707 2.07719e-05 Final line search alpha, max atom move = 1 2.07719e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62767 | 0.62767 | 0.62767 | 0.0 | 85.29 Neigh | 0.017977 | 0.017977 | 0.017977 | 0.0 | 2.44 Comm | 0.021863 | 0.021863 | 0.021863 | 0.0 | 2.97 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.10 Other | | 0.06761 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22458 ave 22458 max 22458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22458 Ave neighs/atom = 193.603 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 : 1626373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626373 -385.04096 -385.04096 -46.436283 -110.22853 35.330631 -64.410952 -385.04096 0 1626400 -385.04101 -385.04101 -0.3765808 3.2758628 -16.24593 11.840324 -385.04101 0 1626500 -385.04102 -385.04102 -0.25272191 1.414068 -0.12306643 -2.0491673 -385.04102 0 1626600 -385.04102 -385.04102 -0.38220496 -0.028635251 -0.64506079 -0.47291884 -385.04102 0 1626700 -385.04102 -385.04102 -0.12195932 0.026821383 -0.15448693 -0.2382124 -385.04102 0 1626800 -385.04102 -385.04102 -0.4725437 -0.83652616 -0.39003161 -0.19107334 -385.04102 0 1626900 -385.04102 -385.04102 -0.00042416728 0.00076836512 -0.0027528434 0.0007119764 -385.04102 0 1627000 -385.04102 -385.04102 -0.0002044234 0.0011233843 0.00080214658 -0.0025388011 -385.04102 0 1627100 -385.04102 -385.04102 -1.0261498e-06 -7.7101115e-05 -0.00013497603 0.0002089987 -385.04102 0 1627197 -385.04102 -385.04102 -2.5495718e-09 -9.2444306e-09 1.9965787e-09 -4.0086347e-10 -385.04102 0 Loop time of 0.917404 on 1 procs for 824 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 = -385.040964058 -385.041019621 -385.041019621 Force two-norm initial, final = 0.104766 8.63287e-12 Force max component initial, final = 0.0849997 7.12893e-12 Final line search alpha, max atom move = 1 7.12893e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79509 | 0.79509 | 0.79509 | 0.0 | 86.67 Neigh | 0.009295 | 0.009295 | 0.009295 | 0.0 | 1.01 Comm | 0.026988 | 0.026988 | 0.026988 | 0.0 | 2.94 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.10 Other | | 0.08499 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22458 ave 22458 max 22458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22458 Ave neighs/atom = 193.603 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 : 1627197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627197 -385.03197 -385.03197 17.948494 -155.90661 62.94376 146.80833 -385.03197 0 1627200 -385.03201 -385.03201 -15.241817 1.7770708 -119.53939 72.036872 -385.03201 0 1627300 -385.03213 -385.03213 -4.6661943 -3.4719729 -6.7516429 -3.7749672 -385.03213 0 1627400 -385.03213 -385.03213 -0.097387721 -1.2822617 0.11764388 0.87245468 -385.03213 0 1627500 -385.03213 -385.03213 0.1159578 0.28654511 0.18687948 -0.12555118 -385.03213 0 1627600 -385.03213 -385.03213 -0.0062200929 -0.0078837577 -0.0075179738 -0.0032585472 -385.03213 0 1627700 -385.03213 -385.03213 -0.0010420987 -0.0010464917 -0.00046694113 -0.0016128632 -385.03213 0 1627800 -385.03213 -385.03213 -0.00028860604 -0.00023106734 -0.0004690168 -0.000165734 -385.03213 0 1627900 -385.03213 -385.03213 -2.8795042e-07 -9.8884624e-07 6.9339278e-07 -5.683978e-07 -385.03213 0 1627966 -385.03213 -385.03213 -1.1092167e-08 -2.3882018e-09 -1.3839357e-08 -1.7048943e-08 -385.03213 0 Loop time of 0.863538 on 1 procs for 769 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.031972612 -385.032132091 -385.032132091 Force two-norm initial, final = 0.176749 3.58138e-11 Force max component initial, final = 0.120217 1.31448e-11 Final line search alpha, max atom move = 1 1.31448e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74679 | 0.74679 | 0.74679 | 0.0 | 86.48 Neigh | 0.010914 | 0.010914 | 0.010914 | 0.0 | 1.26 Comm | 0.024994 | 0.024994 | 0.024994 | 0.0 | 2.89 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.10 Other | | 0.07984 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627966 -385.0094 -385.0094 72.417874 -188.76006 88.444806 317.56888 -385.0094 0 1628000 -385.00999 -385.00999 -19.840852 -16.95877 -60.966272 18.402484 -385.00999 0 1628100 -385.01002 -385.01002 -2.9723385 -4.2503433 -4.169008 -0.49766435 -385.01002 0 1628200 -385.01002 -385.01002 0.61273076 0.74483361 0.32027368 0.773085 -385.01002 0 1628300 -385.01002 -385.01002 0.13391494 0.20844946 0.30674651 -0.11345114 -385.01002 0 1628400 -385.01002 -385.01002 -0.024416073 -0.0067494376 -0.016712183 -0.049786599 -385.01002 0 1628500 -385.01002 -385.01002 0.00046663414 0.0020859411 0.013528455 -0.014214494 -385.01002 0 1628600 -385.01002 -385.01002 0.00058946078 0.0028400274 0.0006921875 -0.0017638326 -385.01002 0 1628700 -385.01002 -385.01002 2.067727e-05 2.7363959e-05 1.3130438e-05 2.1537412e-05 -385.01002 0 1628800 -385.01002 -385.01002 -2.9482259e-10 1.6797669e-09 -2.411047e-09 -1.5318768e-10 -385.01002 0 1628801 -385.01002 -385.01002 3.9084573e-08 2.83798e-08 4.2239161e-08 4.6634757e-08 -385.01002 0 Loop time of 0.922422 on 1 procs for 835 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 = -385.009395168 -385.010022582 -385.010022582 Force two-norm initial, final = 0.304652 5.3548e-11 Force max component initial, final = 0.244877 3.59544e-11 Final line search alpha, max atom move = 1 3.59544e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77986 | 0.77986 | 0.77986 | 0.0 | 84.54 Neigh | 0.030461 | 0.030461 | 0.030461 | 0.0 | 3.30 Comm | 0.02744 | 0.02744 | 0.02744 | 0.0 | 2.97 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.03 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.10 Other | | 0.0835 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628801 -384.97759 -384.97759 107.5991 -208.50538 108.11326 423.18941 -384.97759 0 1628900 -384.97865 -384.97865 -0.13987518 0.31601822 0.28507321 -1.020717 -384.97865 0 1629000 -384.97866 -384.97866 -0.97060866 1.6015037 -1.899739 -2.6135907 -384.97866 0 1629100 -384.97866 -384.97866 0.32125486 0.44946388 0.16043825 0.35386245 -384.97866 0 1629200 -384.97866 -384.97866 -0.0027479665 -0.028925183 0.0012161969 0.019465087 -384.97866 0 1629300 -384.97866 -384.97866 0.00010489738 0.00026369635 7.566861e-05 -2.4672829e-05 -384.97866 0 1629400 -384.97866 -384.97866 -2.2337884e-08 -2.3879335e-07 -4.1935666e-07 5.9113636e-07 -384.97866 0 1629486 -384.97866 -384.97866 -1.4512877e-08 -2.1199044e-08 -1.0651286e-08 -1.16883e-08 -384.97866 0 Loop time of 0.771667 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 = -384.977587336 -384.978657489 -384.978657489 Force two-norm initial, final = 0.390434 2.10295e-11 Force max component initial, final = 0.326344 1.63539e-11 Final line search alpha, max atom move = 1 1.63539e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65911 | 0.65911 | 0.65911 | 0.0 | 85.41 Neigh | 0.018163 | 0.018163 | 0.018163 | 0.0 | 2.35 Comm | 0.022668 | 0.022668 | 0.022668 | 0.0 | 2.94 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.10 Other | | 0.07084 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 1629486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629486 -384.9408 -384.9408 122.03271 -214.5449 115.52997 465.11306 -384.9408 0 1629500 -384.94197 -384.94197 69.166926 -3.8142557 181.94555 29.36948 -384.94197 0 1629600 -384.94213 -384.94213 -4.2302779 -5.746246 -3.0997125 -3.8448751 -384.94213 0 1629700 -384.94213 -384.94213 0.040931168 0.12520754 -0.13581108 0.13339705 -384.94213 0 1629800 -384.94213 -384.94213 0.15668731 -0.019523583 -0.012014041 0.50159956 -384.94213 0 1629900 -384.94213 -384.94213 -0.053048123 -0.055064817 -0.038421993 -0.065657558 -384.94213 0 1630000 -384.94213 -384.94213 -0.0019853963 -0.00066730236 -0.0010370318 -0.0042518547 -384.94213 0 1630100 -384.94213 -384.94213 0.0012611477 0.0012996221 0.001438734 0.0010450868 -384.94213 0 1630200 -384.94213 -384.94213 0.00012258606 0.00014119505 0.00013393335 9.2629764e-05 -384.94213 0 1630215 -384.94213 -384.94213 -1.8892583e-05 -5.3227746e-05 0.00013545877 -0.00013890877 -384.94213 0 Loop time of 0.853719 on 1 procs for 729 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 = -384.940796469 -384.942132643 -384.942132643 Force two-norm initial, final = 0.42512 1.5613e-07 Force max component initial, final = 0.358709 1.07113e-07 Final line search alpha, max atom move = 1 1.07113e-07 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72784 | 0.72784 | 0.72784 | 0.0 | 85.26 Neigh | 0.020554 | 0.020554 | 0.020554 | 0.0 | 2.41 Comm | 0.024952 | 0.024952 | 0.024952 | 0.0 | 2.92 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.10 Other | | 0.07936 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1630215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630215 -384.97555 -384.97555 -122.71189 -15.643416 42.807648 -395.29991 -384.97555 0 1630300 -384.97657 -384.97657 -1.0681212 6.4920147 -2.290872 -7.4055063 -384.97657 0 1630400 -384.97659 -384.97659 -4.087951 -3.010117 -4.8397885 -4.4139476 -384.97659 0 1630500 -384.97659 -384.97659 0.16473231 0.81829039 0.16683503 -0.49092848 -384.97659 0 1630600 -384.97659 -384.97659 0.041681438 0.047700171 0.033073063 0.044271078 -384.97659 0 1630700 -384.97659 -384.97659 -0.00012053319 0.00040105382 0.00013189827 -0.00089455165 -384.97659 0 1630800 -384.97659 -384.97659 3.6310667e-05 -0.00021467123 0.00027333653 5.0266701e-05 -384.97659 0 1630900 -384.97659 -384.97659 -1.0440826e-06 -7.7876925e-06 8.3635696e-06 -3.7081248e-06 -384.97659 0 1630987 -384.97659 -384.97659 2.2726693e-08 2.4818976e-08 1.8122183e-08 2.5238921e-08 -384.97659 0 Loop time of 0.902365 on 1 procs for 772 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.975554717 -384.976585771 -384.976585771 Force two-norm initial, final = 0.326082 4.32295e-11 Force max component initial, final = 0.304906 1.94699e-11 Final line search alpha, max atom move = 1 1.94699e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76108 | 0.76108 | 0.76108 | 0.0 | 84.34 Neigh | 0.030831 | 0.030831 | 0.030831 | 0.0 | 3.42 Comm | 0.026988 | 0.026988 | 0.026988 | 0.0 | 2.99 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.09 Other | | 0.08248 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1630987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630987 -384.93957 -384.93957 125.62452 -200.70063 138.74348 438.83071 -384.93957 0 1631000 -384.94061 -384.94061 -4.3387818 -2.2633645 -38.826606 28.073625 -384.94061 0 1631100 -384.94078 -384.94078 5.2058848 2.736697 5.1498073 7.7311502 -384.94078 0 1631200 -384.94078 -384.94078 0.079856168 0.083922518 0.54167839 -0.38603241 -384.94078 0 1631300 -384.94078 -384.94078 -0.60662245 -0.77657679 -0.55575029 -0.48754027 -384.94078 0 1631400 -384.94078 -384.94078 -0.063988609 -0.20506548 -0.013152292 0.026251949 -384.94078 0 1631500 -384.94078 -384.94078 -0.0064870555 -0.005476535 -0.0079838677 -0.0060007639 -384.94078 0 1631600 -384.94078 -384.94078 -9.8181786e-05 -0.0024692893 0.0025796313 -0.00040488729 -384.94078 0 1631676 -384.94078 -384.94078 -0.00083106442 -0.00061815812 -0.0011585232 -0.00071651192 -384.94078 0 Loop time of 0.801194 on 1 procs for 689 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 = -384.939574553 -384.94077597 -384.94077597 Force two-norm initial, final = 0.406195 1.16692e-06 Force max component initial, final = 0.338439 8.93494e-07 Final line search alpha, max atom move = 1 8.93494e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67811 | 0.67811 | 0.67811 | 0.0 | 84.64 Neigh | 0.025 | 0.025 | 0.025 | 0.0 | 3.12 Comm | 0.02399 | 0.02399 | 0.02399 | 0.0 | 2.99 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.09 Other | | 0.07318 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 47 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631676 -384.90458 -384.90458 142.81995 -142.76589 128.25803 442.9677 -384.90458 0 1631700 -384.90564 -384.90564 6.084194 7.9489525 -3.7146077 14.018237 -384.90564 0 1631800 -384.90572 -384.90572 -2.7462444 -9.1047378 -1.791375 2.6573796 -384.90572 0 1631900 -384.90572 -384.90572 0.092408624 0.037191235 0.26931515 -0.029280512 -384.90572 0 1632000 -384.90572 -384.90572 0.0078414432 0.0076544212 0.004755514 0.011114395 -384.90572 0 1632100 -384.90572 -384.90572 0.0002639447 0.0015967642 -1.484459e-05 -0.00079008547 -384.90572 0 1632200 -384.90572 -384.90572 5.4546442e-05 5.0081178e-05 3.7419602e-05 7.6138546e-05 -384.90572 0 1632274 -384.90572 -384.90572 4.2405313e-08 7.9766887e-08 -1.0130072e-08 5.7579125e-08 -384.90572 0 Loop time of 0.691958 on 1 procs for 598 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 = -384.904584893 -384.905720887 -384.905720887 Force two-norm initial, final = 0.391302 1.88999e-10 Force max component initial, final = 0.341674 6.15468e-11 Final line search alpha, max atom move = 1 6.15468e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57793 | 0.57793 | 0.57793 | 0.0 | 83.52 Neigh | 0.02957 | 0.02957 | 0.02957 | 0.0 | 4.27 Comm | 0.020839 | 0.020839 | 0.020839 | 0.0 | 3.01 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.09 Other | | 0.06286 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1632274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632274 -384.87312 -384.87312 158.5659 -64.613421 114.48432 425.82678 -384.87312 0 1632300 -384.874 -384.874 -14.75076 -4.6836058 -12.10482 -27.463855 -384.874 0 1632400 -384.87407 -384.87407 0.13493208 -0.39108632 0.11946276 0.6764198 -384.87407 0 1632500 -384.87408 -384.87408 0.73376063 0.047661417 0.63129765 1.5223228 -384.87408 0 1632600 -384.87408 -384.87408 0.21636084 0.28636656 0.44606897 -0.083353022 -384.87408 0 1632700 -384.87408 -384.87408 -0.0075329601 -0.0060799428 -0.01304048 -0.0034784577 -384.87408 0 1632800 -384.87408 -384.87408 -0.0020993807 -0.0011661206 -0.0029998357 -0.002132186 -384.87408 0 1632900 -384.87408 -384.87408 -6.1614443e-05 -0.00011284291 5.4181234e-05 -0.00012618165 -384.87408 0 1633000 -384.87408 -384.87408 -7.8146664e-07 6.9670444e-06 -1.1582914e-05 2.2714699e-06 -384.87408 0 1633001 -384.87408 -384.87408 5.2723656e-06 -5.2387397e-06 1.8995369e-05 2.0604672e-06 -384.87408 0 Loop time of 0.84915 on 1 procs for 727 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 = -384.873116748 -384.874075258 -384.874075258 Force two-norm initial, final = 0.360683 1.95591e-08 Force max component initial, final = 0.328498 1.46555e-08 Final line search alpha, max atom move = 1 1.46555e-08 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71897 | 0.71897 | 0.71897 | 0.0 | 84.67 Neigh | 0.025966 | 0.025966 | 0.025966 | 0.0 | 3.06 Comm | 0.02522 | 0.02522 | 0.02522 | 0.0 | 2.97 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.10 Other | | 0.07796 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 1633001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633001 -384.84731 -384.84731 156.47602 2.3385826 93.799685 373.28979 -384.84731 0 1633100 -384.848 -384.848 5.073988 5.2842304 4.8329369 5.1047967 -384.848 0 1633200 -384.848 -384.848 0.55873162 1.2672915 0.6774022 -0.26849885 -384.848 0 1633300 -384.848 -384.848 -0.041926566 -0.091947987 -0.11231136 0.078479653 -384.848 0 1633399 -384.848 -384.848 0.0070201862 0.0073328644 0.0081952901 0.005532404 -384.848 0 Loop time of 0.476343 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 = -384.84731174 -384.848000024 -384.848000024 Force two-norm initial, final = 0.31007 1.18341e-05 Force max component initial, final = 0.288014 6.32417e-06 Final line search alpha, max atom move = 1 6.32417e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39513 | 0.39513 | 0.39513 | 0.0 | 82.95 Neigh | 0.023054 | 0.023054 | 0.023054 | 0.0 | 4.84 Comm | 0.014619 | 0.014619 | 0.014619 | 0.0 | 3.07 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.10 Other | | 0.04302 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633399 -384.82865 -384.82865 133.44808 37.743351 69.574792 293.0261 -384.82865 0 1633400 -384.82867 -384.82867 -69.758433 -119.61467 -97.528788 7.8681626 -384.82867 0 1633500 -384.82904 -384.82904 0.13414839 -0.4953763 0.83716543 0.060656047 -384.82904 0 1633600 -384.82904 -384.82904 0.17859103 0.21789516 0.47385841 -0.1559805 -384.82904 0 1633700 -384.82904 -384.82904 0.032233931 0.14557101 -0.0015880941 -0.047281125 -384.82904 0 1633800 -384.82904 -384.82904 0.0015022252 0.003899455 -0.0059399726 0.0065471932 -384.82904 0 1633900 -384.82904 -384.82904 0.00062709427 0.0006349634 0.0007564404 0.00048987902 -384.82904 0 1634000 -384.82904 -384.82904 5.6248393e-05 5.9902138e-05 2.832826e-05 8.0514782e-05 -384.82904 0 1634100 -384.82904 -384.82904 4.5378318e-08 6.5263286e-09 3.544958e-07 -2.2488717e-07 -384.82904 0 1634182 -384.82904 -384.82904 1.6206676e-08 1.7543087e-08 1.9349955e-08 1.1726987e-08 -384.82904 0 Loop time of 0.905489 on 1 procs for 783 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 = -384.82865267 -384.829042258 -384.829042258 Force two-norm initial, final = 0.242722 2.43561e-11 Force max component initial, final = 0.226124 1.49344e-11 Final line search alpha, max atom move = 1 1.49344e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77548 | 0.77548 | 0.77548 | 0.0 | 85.64 Neigh | 0.018244 | 0.018244 | 0.018244 | 0.0 | 2.01 Comm | 0.02673 | 0.02673 | 0.02673 | 0.0 | 2.95 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.09 Other | | 0.084 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634182 -384.81792 -384.81792 93.60486 39.45062 41.820727 199.54323 -384.81792 0 1634200 -384.81804 -384.81804 -12.290614 -22.865704 -19.492571 5.4864322 -384.81804 0 1634300 -384.81806 -384.81806 0.38690938 0.35087747 0.71863194 0.091218721 -384.81806 0 1634400 -384.81806 -384.81806 0.3732913 0.85391583 0.43262618 -0.1666681 -384.81806 0 1634500 -384.81806 -384.81806 0.19710094 0.23673905 0.42546063 -0.070896872 -384.81806 0 1634600 -384.81806 -384.81806 0.032514084 -0.010565363 0.14257993 -0.034472311 -384.81806 0 1634700 -384.81806 -384.81806 0.00056519945 0.0009476186 -0.00061324525 0.001361225 -384.81806 0 1634800 -384.81806 -384.81806 0.0004824698 0.00090570564 -6.6652302e-05 0.00060835606 -384.81806 0 1634900 -384.81806 -384.81806 -2.7762503e-05 -2.2156789e-05 -2.3485063e-05 -3.7645656e-05 -384.81806 0 1635000 -384.81806 -384.81806 -3.4884634e-08 -1.1426938e-08 -7.0293242e-08 -2.2933722e-08 -384.81806 0 1635068 -384.81806 -384.81806 -3.220642e-10 -3.1948446e-10 2.4881951e-09 -3.1349032e-09 -384.81806 0 Loop time of 0.981635 on 1 procs for 886 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 = -384.817915309 -384.818059629 -384.818059629 Force two-norm initial, final = 0.164484 4.07621e-12 Force max component initial, final = 0.154005 2.41944e-12 Final line search alpha, max atom move = 1 2.41944e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8495 | 0.8495 | 0.8495 | 0.0 | 86.54 Neigh | 0.012818 | 0.012818 | 0.012818 | 0.0 | 1.31 Comm | 0.028388 | 0.028388 | 0.028388 | 0.0 | 2.89 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.02 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.09 Other | | 0.0898 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 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 : 1635068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635068 -384.81528 -384.81528 38.01779 20.696421 9.314028 84.04292 -384.81528 0 1635100 -384.8153 -384.8153 -0.0018469496 0.65190384 -0.90011668 0.24267199 -384.8153 0 1635200 -384.8153 -384.8153 0.11312324 0.12693692 0.19871874 0.013714057 -384.8153 0 1635300 -384.8153 -384.8153 -0.030203223 -0.066552759 -0.032009011 0.0079521016 -384.8153 0 1635400 -384.8153 -384.8153 -0.0077364313 -0.010450693 -0.010947899 -0.0018107028 -384.8153 0 1635500 -384.8153 -384.8153 7.4987523e-05 -0.00033086546 0.00086575379 -0.00030992576 -384.8153 0 1635600 -384.8153 -384.8153 -2.2835444e-06 1.9896022e-05 -3.1818899e-05 5.0722435e-06 -384.8153 0 1635700 -384.8153 -384.8153 -4.5135718e-09 -2.3841275e-08 1.1575423e-08 -1.2748637e-09 -384.8153 0 1635780 -384.8153 -384.8153 2.2461876e-09 1.8618486e-09 5.2419538e-09 -3.6523948e-10 -384.8153 0 Loop time of 0.790404 on 1 procs for 712 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 = -384.815278242 -384.815297551 -384.815297551 Force two-norm initial, final = 0.0681779 6.47532e-12 Force max component initial, final = 0.0648687 4.04623e-12 Final line search alpha, max atom move = 1 4.04623e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68916 | 0.68916 | 0.68916 | 0.0 | 87.19 Neigh | 0.0037129 | 0.0037129 | 0.0037129 | 0.0 | 0.47 Comm | 0.022843 | 0.022843 | 0.022843 | 0.0 | 2.89 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.10 Other | | 0.07374 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 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 : 1635780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635780 -384.82063 -384.82063 -20.11054 -2.2895072 -22.032812 -36.009302 -384.82063 0 1635800 -384.82068 -384.82068 5.5007842 -3.0794726 11.380043 8.2017825 -384.82068 0 1635900 -384.82068 -384.82068 0.42118141 -0.35382507 0.49024851 1.1271208 -384.82068 0 1636000 -384.82068 -384.82068 -0.090006103 -0.066687597 -0.12204243 -0.081288282 -384.82068 0 1636100 -384.82068 -384.82068 -0.047548859 -0.023814141 -0.079103135 -0.0397293 -384.82068 0 1636200 -384.82068 -384.82068 0.03307263 0.017758902 0.034283812 0.047175176 -384.82068 0 1636300 -384.82068 -384.82068 3.2181156e-06 3.7448509e-06 -6.4584156e-06 1.2367912e-05 -384.82068 0 1636310 -384.82068 -384.82068 5.3401846e-05 8.1451029e-05 4.8701047e-05 3.0053462e-05 -384.82068 0 Loop time of 0.607146 on 1 procs for 530 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.820628575 -384.820679232 -384.820679232 Force two-norm initial, final = 0.042939 7.86182e-08 Force max component initial, final = 0.0277948 6.28691e-08 Final line search alpha, max atom move = 1 6.28691e-08 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52779 | 0.52779 | 0.52779 | 0.0 | 86.93 Neigh | 0.0046935 | 0.0046935 | 0.0046935 | 0.0 | 0.77 Comm | 0.017313 | 0.017313 | 0.017313 | 0.0 | 2.85 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.10 Other | | 0.05664 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 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 : 1636310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636310 -384.83363 -384.83363 -74.258997 -14.815431 -49.439863 -158.5217 -384.83363 0 1636400 -384.83386 -384.83386 -0.486372 -0.21013774 -0.90563477 -0.3433435 -384.83386 0 1636500 -384.83386 -384.83386 0.17477972 0.0095103575 1.7083886 -1.1935598 -384.83386 0 1636600 -384.83386 -384.83386 0.032384642 0.11063237 -0.044695403 0.031216958 -384.83386 0 1636700 -384.83386 -384.83386 -0.12868956 -0.18691785 -0.14202504 -0.057125777 -384.83386 0 1636800 -384.83386 -384.83386 -0.00072751907 0.00051806315 -0.00037982024 -0.0023208001 -384.83386 0 1636900 -384.83386 -384.83386 -0.00072930243 0.00010330413 -0.0027001477 0.0004089363 -384.83386 0 1637000 -384.83386 -384.83386 -2.0002755e-05 -1.9887604e-05 -6.8418294e-06 -3.327883e-05 -384.83386 0 1637100 -384.83386 -384.83386 -5.1615516e-08 -4.2716333e-08 -8.6372493e-08 -2.5757721e-08 -384.83386 0 1637126 -384.83386 -384.83386 1.2398369e-08 1.5606812e-08 1.2744334e-08 8.8439615e-09 -384.83386 0 Loop time of 0.909885 on 1 procs for 816 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.833627762 -384.833860929 -384.833860929 Force two-norm initial, final = 0.140391 2.15183e-11 Force max component initial, final = 0.122357 1.20454e-11 Final line search alpha, max atom move = 1 1.20454e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77763 | 0.77763 | 0.77763 | 0.0 | 85.46 Neigh | 0.022788 | 0.022788 | 0.022788 | 0.0 | 2.50 Comm | 0.026519 | 0.026519 | 0.026519 | 0.0 | 2.91 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.09 Other | | 0.08192 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 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 : 1637126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637126 -384.85357 -384.85357 -111.13496 1.6237994 -70.207029 -264.82165 -384.85357 0 1637200 -384.8541 -384.8541 3.3131363 6.6675742 -6.0587949 9.3306296 -384.8541 0 1637300 -384.8541 -384.8541 -4.0926752 -4.6566271 -5.8159382 -1.8054604 -384.8541 0 1637400 -384.8541 -384.8541 0.88684374 0.48676312 0.93829444 1.2354737 -384.8541 0 1637500 -384.8541 -384.8541 0.060930575 0.1047317 0.076974889 0.0010851385 -384.8541 0 1637600 -384.8541 -384.8541 0.036591092 0.031720053 0.060566449 0.017486773 -384.8541 0 1637700 -384.8541 -384.8541 0.000786334 0.001912382 0.00018654552 0.0002600745 -384.8541 0 1637800 -384.8541 -384.8541 0.00075067874 0.001705902 -0.00053417149 0.0010803057 -384.8541 0 1637900 -384.8541 -384.8541 9.973983e-09 9.2636068e-07 -8.003167e-06 7.1067282e-06 -384.8541 0 1637959 -384.8541 -384.8541 -7.424532e-08 -7.9925809e-08 -7.1907981e-08 -7.090217e-08 -384.8541 0 Loop time of 0.95481 on 1 procs for 833 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 = -384.853569421 -384.854100014 -384.854100014 Force two-norm initial, final = 0.226023 1.17632e-10 Force max component initial, final = 0.20439 6.16779e-11 Final line search alpha, max atom move = 1 6.16779e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81384 | 0.81384 | 0.81384 | 0.0 | 85.24 Neigh | 0.024526 | 0.024526 | 0.024526 | 0.0 | 2.57 Comm | 0.028012 | 0.028012 | 0.028012 | 0.0 | 2.93 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.10 Other | | 0.08735 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637959 -384.87945 -384.87945 -129.28261 48.523721 -87.252072 -349.11947 -384.87945 0 1638000 -384.88028 -384.88028 8.6985083 4.5001627 28.372976 -6.7776141 -384.88028 0 1638100 -384.8803 -384.8803 3.2329334 4.1703489 3.862065 1.6663861 -384.8803 0 1638200 -384.88031 -384.88031 0.14520701 -0.056711048 0.19970297 0.29262911 -384.88031 0 1638300 -384.88031 -384.88031 0.37474037 0.81260658 -0.20151858 0.51313311 -384.88031 0 1638400 -384.88031 -384.88031 -0.0068302188 -0.016258857 -0.008846746 0.0046149469 -384.88031 0 1638500 -384.88031 -384.88031 -0.0007971143 -0.0012289587 -0.00027071204 -0.00089167213 -384.88031 0 1638600 -384.88031 -384.88031 -1.7554728e-06 1.1797763e-06 -1.7574566e-06 -4.6887379e-06 -384.88031 0 1638700 -384.88031 -384.88031 -4.1813195e-08 -1.2446935e-08 -2.7335164e-08 -8.5657486e-08 -384.88031 0 1638749 -384.88031 -384.88031 1.042741e-08 9.9365483e-09 1.1746727e-08 9.5989535e-09 -384.88031 0 Loop time of 0.912107 on 1 procs for 790 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 = -384.87944584 -384.88030553 -384.88030553 Force two-norm initial, final = 0.296928 1.48088e-11 Force max component initial, final = 0.269418 9.06378e-12 Final line search alpha, max atom move = 1 9.06378e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77524 | 0.77524 | 0.77524 | 0.0 | 84.99 Neigh | 0.026754 | 0.026754 | 0.026754 | 0.0 | 2.93 Comm | 0.026643 | 0.026643 | 0.026643 | 0.0 | 2.92 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.09 Other | | 0.08244 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 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 : 1638749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638749 -384.90986 -384.90986 -134.81011 106.5404 -103.27797 -407.69278 -384.90986 0 1638800 -384.91097 -384.91097 -5.7377481 14.407407 -34.532458 2.9118067 -384.91097 0 1638900 -384.91099 -384.91099 -0.89802456 -1.0810284 -1.0753482 -0.53769708 -384.91099 0 1639000 -384.91099 -384.91099 -0.2118749 -0.35772516 -0.20478969 -0.073109846 -384.91099 0 1639100 -384.91099 -384.91099 -0.01369922 -0.012274967 -0.010300139 -0.018522552 -384.91099 0 1639200 -384.91099 -384.91099 -0.033694486 -0.042184945 -0.079197063 0.02029855 -384.91099 0 Loop time of 0.518806 on 1 procs for 451 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 = -384.909857932 -384.910986108 -384.910986108 Force two-norm initial, final = 0.352458 7.13954e-05 Force max component initial, final = 0.31457 6.11002e-05 Final line search alpha, max atom move = 1 6.11002e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43147 | 0.43147 | 0.43147 | 0.0 | 83.17 Neigh | 0.025706 | 0.025706 | 0.025706 | 0.0 | 4.95 Comm | 0.015776 | 0.015776 | 0.015776 | 0.0 | 3.04 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.09 Other | | 0.04531 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 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 : 1639200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639200 -384.94276 -384.94276 -130.55989 155.9869 -117.86754 -429.79904 -384.94276 0 1639300 -384.94399 -384.94399 -3.1911869 0.51087519 3.8290708 -13.913507 -384.94399 0 1639400 -384.94401 -384.94401 5.1535938 5.43843 5.863794 4.1585573 -384.94401 0 1639500 -384.94401 -384.94401 -0.65679753 -1.1972411 -0.47215523 -0.30099631 -384.94401 0 1639600 -384.94401 -384.94401 0.59452095 0.56606311 0.71129842 0.50620133 -384.94401 0 1639700 -384.94401 -384.94401 0.16094177 0.15924128 0.1307625 0.19282153 -384.94401 0 1639800 -384.94401 -384.94401 -0.033828547 -0.046358642 -0.03415519 -0.020971809 -384.94401 0 1639900 -384.94401 -384.94401 0.0003647001 0.0078467725 0.0011517106 -0.0079043829 -384.94401 0 1639916 -384.94401 -384.94401 -0.00053537509 -0.0094487902 0.003161659 0.004681006 -384.94401 0 Loop time of 0.852585 on 1 procs for 716 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 = -384.942762189 -384.944007775 -384.944007775 Force two-norm initial, final = 0.381406 9.08358e-06 Force max component initial, final = 0.331573 7.28652e-06 Final line search alpha, max atom move = 1 7.28652e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70493 | 0.70493 | 0.70493 | 0.0 | 82.68 Neigh | 0.045962 | 0.045962 | 0.045962 | 0.0 | 5.39 Comm | 0.025829 | 0.025829 | 0.025829 | 0.0 | 3.03 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.09 Other | | 0.07494 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639916 -384.97517 -384.97517 -117.68247 188.01125 -126.05174 -415.00692 -384.97517 0 1640000 -384.97634 -384.97634 -3.2171132 12.79851 -10.498397 -11.951453 -384.97634 0 1640100 -384.97635 -384.97635 0.20803968 -0.0031688648 -1.7240228 2.3513107 -384.97635 0 1640200 -384.97635 -384.97635 0.036103448 -0.10564992 0.39774152 -0.18378126 -384.97635 0 1640300 -384.97635 -384.97635 0.088727486 0.096782673 0.054742733 0.11465705 -384.97635 0 1640400 -384.97635 -384.97635 0.0031904172 0.0059771319 0.0030745768 0.00051954285 -384.97635 0 1640500 -384.97635 -384.97635 0.0013124303 0.0026990365 0.00075051295 0.00048774148 -384.97635 0 1640600 -384.97635 -384.97635 0.00087429697 0.0045970366 -3.312222e-05 -0.0019410235 -384.97635 0 1640700 -384.97635 -384.97635 -2.6585777e-05 -3.2087616e-05 -2.6756861e-05 -2.0912855e-05 -384.97635 0 1640800 -384.97635 -384.97635 4.0096998e-09 -2.0203247e-09 -1.7646348e-08 3.1695772e-08 -384.97635 0 1640811 -384.97635 -384.97635 -5.8594758e-09 -7.4392995e-09 -9.9823386e-09 -1.5678929e-10 -384.97635 0 Loop time of 1.05948 on 1 procs for 895 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.975173133 -384.976350383 -384.976350383 Force two-norm initial, final = 0.38029 1.33515e-11 Force max component initial, final = 0.320108 7.69936e-12 Final line search alpha, max atom move = 1 7.69936e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9059 | 0.9059 | 0.9059 | 0.0 | 85.50 Neigh | 0.024975 | 0.024975 | 0.024975 | 0.0 | 2.36 Comm | 0.030682 | 0.030682 | 0.030682 | 0.0 | 2.90 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.10 Other | | 0.09671 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 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 : 1640811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640811 -385.00308 -385.00308 -86.092327 202.90564 -124.88199 -336.30063 -385.00308 0 1640900 -385.00386 -385.00386 4.7727247 -1.3308844 8.7905054 6.858553 -385.00386 0 1641000 -385.00386 -385.00386 -0.17365853 0.037669518 -0.472866 -0.085779115 -385.00386 0 1641100 -385.00387 -385.00387 -0.16412933 -0.13718387 -0.43897593 0.083771797 -385.00387 0 1641200 -385.00387 -385.00387 0.0018044678 0.0084987156 0.00049545513 -0.0035807674 -385.00387 0 1641300 -385.00387 -385.00387 0.0002632048 0.00072320303 -0.00015503084 0.0002214422 -385.00387 0 1641400 -385.00387 -385.00387 0.0012588489 0.0012374626 0.00098228137 0.0015568027 -385.00387 0 1641500 -385.00387 -385.00387 1.8624597e-05 -2.9831976e-06 5.3914218e-05 4.9427703e-06 -385.00387 0 1641600 -385.00387 -385.00387 -1.4940592e-08 -1.2322888e-07 -4.0105034e-08 1.1851214e-07 -385.00387 0 1641654 -385.00387 -385.00387 -2.0141103e-09 -5.4474436e-09 7.7261632e-10 -1.3675035e-09 -385.00387 0 Loop time of 0.995463 on 1 procs for 843 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 = -385.003076883 -385.003865151 -385.003865151 Force two-norm initial, final = 0.329776 8.44896e-12 Force max component initial, final = 0.259359 4.19948e-12 Final line search alpha, max atom move = 1 4.19948e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85687 | 0.85687 | 0.85687 | 0.0 | 86.08 Neigh | 0.017991 | 0.017991 | 0.017991 | 0.0 | 1.81 Comm | 0.028559 | 0.028559 | 0.028559 | 0.0 | 2.87 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.10 Other | | 0.09095 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 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 : 1641654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641654 -385.02155 -385.02155 -38.086113 203.33824 -111.52017 -206.07641 -385.02155 0 1641700 -385.02187 -385.02187 -0.5540437 -0.49081955 -0.86342473 -0.30788682 -385.02187 0 1641800 -385.02189 -385.02189 0.29426597 0.72905904 -0.65556739 0.80930627 -385.02189 0 1641900 -385.02189 -385.02189 -0.069852942 -0.045501068 -0.1920651 0.028007344 -385.02189 0 1642000 -385.02189 -385.02189 0.10296052 0.28593014 -0.18972177 0.21267318 -385.02189 0 1642100 -385.02189 -385.02189 0.038183994 -0.0067860899 0.070964274 0.050373798 -385.02189 0 1642200 -385.02189 -385.02189 0.00059649792 -0.0016744445 0.0014353942 0.002028544 -385.02189 0 1642300 -385.02189 -385.02189 -1.2565698e-05 2.1482723e-05 -1.3398498e-05 -4.5781319e-05 -385.02189 0 1642400 -385.02189 -385.02189 1.732942e-08 -5.818355e-06 2.5531278e-06 3.3172154e-06 -385.02189 0 1642493 -385.02189 -385.02189 6.4404212e-08 7.8134793e-08 7.1822916e-08 4.3254927e-08 -385.02189 0 Loop time of 0.981645 on 1 procs for 839 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 = -385.021551009 -385.021886565 -385.021886565 Force two-norm initial, final = 0.245738 9.34393e-11 Force max component initial, final = 0.158912 6.02325e-11 Final line search alpha, max atom move = 1 6.02325e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84945 | 0.84945 | 0.84945 | 0.0 | 86.53 Neigh | 0.013226 | 0.013226 | 0.013226 | 0.0 | 1.35 Comm | 0.027809 | 0.027809 | 0.027809 | 0.0 | 2.83 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.09 Other | | 0.09012 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 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 : 1642493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642493 -385.02626 -385.02626 25.454154 185.30787 -89.684889 -19.260517 -385.02626 0 1642500 -385.0263 -385.0263 2.1443316 -6.7174184 8.406623 4.7437901 -385.0263 0 1642600 -385.02631 -385.02631 0.36547002 -0.065577477 0.63717915 0.52480839 -385.02631 0 1642700 -385.02631 -385.02631 0.36749739 0.37602625 0.57478641 0.1516795 -385.02631 0 1642800 -385.02631 -385.02631 0.069094085 -0.027516358 0.1380407 0.09675791 -385.02631 0 1642834 -385.02631 -385.02631 0.028676231 0.027313458 0.043713856 0.015001381 -385.02631 0 Loop time of 0.388454 on 1 procs for 341 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 = -385.026264629 -385.026308983 -385.026308983 Force two-norm initial, final = 0.160272 8.45249e-05 Force max component initial, final = 0.142888 3.37127e-05 Final line search alpha, max atom move = 1 3.37127e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33749 | 0.33749 | 0.33749 | 0.0 | 86.88 Neigh | 0.0042899 | 0.0042899 | 0.0042899 | 0.0 | 1.10 Comm | 0.010929 | 0.010929 | 0.010929 | 0.0 | 2.81 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.09 Other | | 0.03529 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 1642834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642834 -385.01464 -385.01464 88.05187 142.69214 -66.194131 187.6576 -385.01464 0 1642900 -385.01488 -385.01488 3.6559251 8.2333901 11.237153 -8.5027683 -385.01488 0 1643000 -385.01489 -385.01489 0.84163461 -2.3344363 -2.8804154 7.7397555 -385.01489 0 1643100 -385.01489 -385.01489 -0.25922027 -0.18667479 -0.35650235 -0.23448368 -385.01489 0 1643200 -385.01489 -385.01489 -0.004791419 0.0020033686 0.00040655086 -0.016784176 -385.01489 0 1643234 -385.01489 -385.01489 -0.0013110015 -0.0013649217 -0.00059335512 -0.0019747277 -385.01489 0 Loop time of 0.478976 on 1 procs for 400 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 = -385.01463618 -385.014888951 -385.014888951 Force two-norm initial, final = 0.195522 5.49731e-06 Force max component initial, final = 0.144704 1.5227e-06 Final line search alpha, max atom move = 1 1.5227e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4016 | 0.4016 | 0.4016 | 0.0 | 83.85 Neigh | 0.020779 | 0.020779 | 0.020779 | 0.0 | 4.34 Comm | 0.014074 | 0.014074 | 0.014074 | 0.0 | 2.94 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.10 Other | | 0.04198 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 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 : 1643234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643234 -384.98702 -384.98702 143.89196 83.432072 -43.693262 391.93706 -384.98702 0 1643300 -384.98798 -384.98798 10.074283 7.4583079 10.270565 12.493977 -384.98798 0 1643400 -384.98799 -384.98799 2.5125676 4.3871632 0.37248561 2.7780539 -384.98799 0 1643500 -384.98799 -384.98799 -0.0027325099 -0.11627551 0.016623118 0.09145486 -384.98799 0 1643600 -384.98799 -384.98799 -0.015556579 -0.011932684 -0.029660796 -0.0050762572 -384.98799 0 1643700 -384.98799 -384.98799 -0.032965637 -0.034029671 -0.018230266 -0.046636975 -384.98799 0 1643800 -384.98799 -384.98799 -0.022830259 -0.024002366 -0.018838866 -0.025649546 -384.98799 0 1643900 -384.98799 -384.98799 -0.00032426034 -0.0088334064 -0.0098399088 0.017700534 -384.98799 0 1644000 -384.98799 -384.98799 -0.00024729337 0.0023568627 -0.00058838917 -0.0025103536 -384.98799 0 1644100 -384.98799 -384.98799 1.2207437e-05 -0.00014874829 9.8236871e-06 0.00017554691 -384.98799 0 1644200 -384.98799 -384.98799 5.1717963e-08 3.7935835e-06 -3.5925659e-07 -3.279173e-06 -384.98799 0 1644300 -384.98799 -384.98799 -8.9615805e-08 9.0742051e-09 -1.8607519e-07 -9.184643e-08 -384.98799 0 1644324 -384.98799 -384.98799 -2.6387578e-08 -3.4168285e-08 -5.1079991e-08 6.0855424e-09 -384.98799 0 Loop time of 1.24631 on 1 procs for 1090 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 = -384.987019747 -384.987987082 -384.987987082 Force two-norm initial, final = 0.328099 4.94657e-11 Force max component initial, final = 0.302255 3.94011e-11 Final line search alpha, max atom move = 1 3.94011e-11 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.07 | 1.07 | 1.07 | 0.0 | 85.85 Neigh | 0.025472 | 0.025472 | 0.025472 | 0.0 | 2.04 Comm | 0.036571 | 0.036571 | 0.036571 | 0.0 | 2.93 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.02 Modify | 0.001189 | 0.001189 | 0.001189 | 0.0 | 0.10 Other | | 0.1128 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644324 -384.94637 -384.94637 185.43656 18.079959 -23.756135 561.98586 -384.94637 0 1644400 -384.94828 -384.94828 -2.0238936 13.755402 -9.6792375 -10.147845 -384.94828 0 1644500 -384.9483 -384.9483 0.13796705 0.12030284 1.0930449 -0.79944656 -384.9483 0 1644600 -384.9483 -384.9483 0.34156121 0.59331384 -0.065231242 0.49660102 -384.9483 0 1644700 -384.9483 -384.9483 -0.064813639 -0.24836689 -0.27828132 0.33220729 -384.9483 0 1644800 -384.9483 -384.9483 0.0053007189 -0.013735854 0.01564554 0.013992471 -384.9483 0 1644900 -384.9483 -384.9483 -0.0017674888 -0.0011334329 -0.0033472091 -0.0008218245 -384.9483 0 1645000 -384.9483 -384.9483 0.0011524919 -0.00015019204 0.0025267636 0.001080904 -384.9483 0 1645100 -384.9483 -384.9483 -3.0041689e-06 -3.0168036e-06 -3.0438839e-06 -2.9518192e-06 -384.9483 0 1645123 -384.9483 -384.9483 -2.1278776e-08 2.1125426e-07 -1.99942e-07 -7.5148595e-08 -384.9483 0 Loop time of 0.937733 on 1 procs for 799 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 = -384.946367781 -384.94830102 -384.94830102 Force two-norm initial, final = 0.459835 2.43892e-10 Force max component initial, final = 0.433456 1.62991e-10 Final line search alpha, max atom move = 1 1.62991e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79782 | 0.79782 | 0.79782 | 0.0 | 85.08 Neigh | 0.027029 | 0.027029 | 0.027029 | 0.0 | 2.88 Comm | 0.02737 | 0.02737 | 0.02737 | 0.0 | 2.92 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.09 Other | | 0.08447 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 1645123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645123 -384.89704 -384.89704 204.332 -49.090326 -10.82629 672.91262 -384.89704 0 1645200 -384.89978 -384.89978 -1.3930819 -2.1827004 -6.1394444 4.1428991 -384.89978 0 1645300 -384.8998 -384.8998 1.7949533 -0.0065252415 3.8597601 1.5316251 -384.8998 0 1645400 -384.8998 -384.8998 0.014771813 -0.076194524 -0.07063119 0.19114115 -384.8998 0 1645500 -384.8998 -384.8998 0.025580889 0.019748042 0.044126203 0.012868423 -384.8998 0 1645600 -384.8998 -384.8998 0.0081869924 0.0059353972 0.007363516 0.011262064 -384.8998 0 1645700 -384.8998 -384.8998 -8.3234498e-05 -0.0015335954 -0.00036044163 0.0016443335 -384.8998 0 1645800 -384.8998 -384.8998 -0.00039300201 -0.00037984505 -0.00057200207 -0.00022715891 -384.8998 0 1645899 -384.8998 -384.8998 1.2679659e-07 1.0281367e-07 9.5327743e-08 1.8224836e-07 -384.8998 0 Loop time of 0.896186 on 1 procs for 776 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 = -384.897035339 -384.899801189 -384.899801189 Force two-norm initial, final = 0.552044 2.09603e-10 Force max component initial, final = 0.519114 1.40565e-10 Final line search alpha, max atom move = 1 1.40565e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76516 | 0.76516 | 0.76516 | 0.0 | 85.38 Neigh | 0.023791 | 0.023791 | 0.023791 | 0.0 | 2.65 Comm | 0.025989 | 0.025989 | 0.025989 | 0.0 | 2.90 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.09 Other | | 0.08024 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 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 : 1645899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645899 -384.84321 -384.84321 207.53315 -108.33662 -3.064585 734.00066 -384.84321 0 1645900 -384.84338 -384.84338 -278.43804 -356.64102 -307.02737 -171.64572 -384.84338 0 1646000 -384.84641 -384.84641 3.7684947 13.837816 0.47162454 -3.0039567 -384.84641 0 1646100 -384.84643 -384.84643 -0.89198791 -2.781715 -0.73832307 0.84407436 -384.84643 0 1646200 -384.84643 -384.84643 -0.26360184 -0.81261353 0.055603011 -0.033795002 -384.84643 0 1646300 -384.84643 -384.84643 0.032305166 0.062166913 0.035687076 -0.00093849195 -384.84643 0 1646400 -384.84643 -384.84643 0.056579868 0.0089945457 0.11213526 0.048609797 -384.84643 0 1646500 -384.84643 -384.84643 0.026017249 0.057016288 0.013508319 0.0075271386 -384.84643 0 1646600 -384.84643 -384.84643 0.013487443 0.017785177 0.024391051 -0.0017138998 -384.84643 0 1646700 -384.84643 -384.84643 -0.00011333073 -0.0010705044 0.00090231436 -0.00017180214 -384.84643 0 1646800 -384.84643 -384.84643 -2.2897909e-06 -1.0423456e-05 9.5615212e-06 -6.0074383e-06 -384.84643 0 1646900 -384.84643 -384.84643 -1.1782816e-06 -1.1201241e-06 -1.4628014e-06 -9.5191938e-07 -384.84643 0 1647000 -384.84643 -384.84643 4.8538024e-09 3.8553076e-09 1.3878602e-08 -3.1725025e-09 -384.84643 0 1647035 -384.84643 -384.84643 1.7144625e-08 6.2901828e-09 2.5764092e-08 1.93796e-08 -384.84643 0 Loop time of 1.31372 on 1 procs for 1136 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.843207864 -384.846427103 -384.846427103 Force two-norm initial, final = 0.607048 2.65947e-11 Force max component initial, final = 0.566359 1.98838e-11 Final line search alpha, max atom move = 1 1.98838e-11 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1118 | 1.1118 | 1.1118 | 0.0 | 84.63 Neigh | 0.045769 | 0.045769 | 0.045769 | 0.0 | 3.48 Comm | 0.038391 | 0.038391 | 0.038391 | 0.0 | 2.92 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.02 Modify | 0.0012472 | 0.0012472 | 0.0012472 | 0.0 | 0.09 Other | | 0.1163 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647035 -384.78833 -384.78833 197.11248 -153.95244 -0.14749258 745.43735 -384.78833 0 1647100 -384.79144 -384.79144 -2.8462679 -7.379322 -23.072927 21.913445 -384.79144 0 1647200 -384.79152 -384.79152 -18.548 -36.453018 -38.433441 19.242458 -384.79152 0 1647300 -384.79155 -384.79155 -5.1779049 -11.124629 -11.350272 6.9411863 -384.79155 0 1647400 -384.79155 -384.79155 0.030811692 0.13672603 -0.16101665 0.1167257 -384.79155 0 1647500 -384.79155 -384.79155 -0.20214814 -0.33601481 -0.07610579 -0.19432381 -384.79155 0 1647600 -384.79155 -384.79155 -0.34636693 -0.40460898 -0.37712763 -0.25736417 -384.79155 0 1647700 -384.79155 -384.79155 -0.10879241 -0.11325889 -0.19279765 -0.020320679 -384.79155 0 1647800 -384.79155 -384.79155 -0.17769846 0.069520359 -0.095269261 -0.50734646 -384.79155 0 1647900 -384.79155 -384.79155 -0.06896813 -0.21202596 0.01865678 -0.013535208 -384.79155 0 1648000 -384.79155 -384.79155 -0.099502563 -0.081054299 -0.22092768 0.0034742872 -384.79155 0 1648100 -384.79155 -384.79155 0.093400716 0.14073872 0.087646788 0.051816636 -384.79155 0 1648170 -384.79155 -384.79155 0.081045923 0.032443311 0.17822892 0.032465538 -384.79155 0 Loop time of 1.395 on 1 procs for 1135 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 = -384.788328665 -384.791554791 -384.791554791 Force two-norm initial, final = 0.622086 0.000146414 Force max component initial, final = 0.575314 0.000137578 Final line search alpha, max atom move = 1 0.000137578 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0913 | 1.0913 | 1.0913 | 0.0 | 78.23 Neigh | 0.14157 | 0.14157 | 0.14157 | 0.0 | 10.15 Comm | 0.045121 | 0.045121 | 0.045121 | 0.0 | 3.23 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.0012186 | 0.0012186 | 0.0012186 | 0.0 | 0.09 Other | | 0.1156 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 261 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648170 -384.73505 -384.73505 190.67756 -168.41534 3.5096975 736.93831 -384.73505 0 1648200 -384.73795 -384.73795 12.218179 -0.097204177 47.798969 -11.047228 -384.73795 0 1648300 -384.7381 -384.7381 9.1486568 4.0430153 4.2423283 19.160627 -384.7381 0 1648400 -384.73812 -384.73812 7.0647756 2.7212061 2.5498097 15.923311 -384.73812 0 1648500 -384.73813 -384.73813 1.5774574 0.14248485 0.030019968 4.5598673 -384.73813 0 1648600 -384.73813 -384.73813 -0.98415601 -2.3412075 -1.0141058 0.40284523 -384.73813 0 1648700 -384.73813 -384.73813 -0.37584347 0.11159061 -0.75859372 -0.48052731 -384.73813 0 1648800 -384.73813 -384.73813 -0.27457591 -0.39119795 -0.13887658 -0.2936532 -384.73813 0 1648900 -384.73813 -384.73813 -0.019061016 -0.044749318 0.0020717924 -0.014505521 -384.73813 0 1649000 -384.73813 -384.73813 -0.016204269 -0.05159217 0.028073978 -0.025094614 -384.73813 0 1649100 -384.73813 -384.73813 -0.0096238558 -0.034412591 0.0093458256 -0.0038048016 -384.73813 0 1649200 -384.73813 -384.73813 -0.0025448538 -0.0026208739 0.00099589907 -0.0060095866 -384.73813 0 1649300 -384.73813 -384.73813 0.00018171424 -0.00076054676 -0.0005651906 0.0018708801 -384.73813 0 1649400 -384.73813 -384.73813 7.6924342e-06 3.8718071e-05 1.3725209e-05 -2.9365977e-05 -384.73813 0 1649449 -384.73813 -384.73813 -3.5430827e-05 -4.9863316e-05 -1.9644171e-05 -3.6784994e-05 -384.73813 0 Loop time of 1.54353 on 1 procs for 1279 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 = -384.735048005 -384.7381268 -384.7381268 Force two-norm initial, final = 0.616522 5.10168e-08 Force max component initial, final = 0.568873 3.85091e-08 Final line search alpha, max atom move = 1 3.85091e-08 Iterations, force evaluations = 1279 2558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2652 | 1.2652 | 1.2652 | 0.0 | 81.97 Neigh | 0.095799 | 0.095799 | 0.095799 | 0.0 | 6.21 Comm | 0.047249 | 0.047249 | 0.047249 | 0.0 | 3.06 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.02 Modify | 0.0013895 | 0.0013895 | 0.0013895 | 0.0 | 0.09 Other | | 0.1336 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 180 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649449 -384.68611 -384.68611 194.81399 -139.03378 15.046689 708.42905 -384.68611 0 1649500 -384.68872 -384.68872 -6.2452445 -3.1680574 1.6692137 -17.23689 -384.68872 0 1649600 -384.68879 -384.68879 10.353127 5.4179624 6.1746098 19.466808 -384.68879 0 1649700 -384.68879 -384.68879 3.9895259 1.0541965 0.86146446 10.052917 -384.68879 0 1649800 -384.6888 -384.6888 0.51280283 0.033929949 0.0042476371 1.5002309 -384.6888 0 1649900 -384.6888 -384.6888 -0.095437794 0.053956007 -0.45052864 0.11025925 -384.6888 0 1650000 -384.6888 -384.6888 -0.0011914943 -0.068093075 0.0084562979 0.056062294 -384.6888 0 1650100 -384.6888 -384.6888 -0.00020268291 -0.00098553821 -0.00024124719 0.00061873668 -384.6888 0 1650161 -384.6888 -384.6888 -2.1870652e-07 1.4772474e-06 1.3163719e-06 -3.4497388e-06 -384.6888 0 Loop time of 0.859188 on 1 procs for 712 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 = -384.686107347 -384.688795803 -384.688795803 Force two-norm initial, final = 0.587472 2.61682e-08 Force max component initial, final = 0.546986 6.50458e-09 Final line search alpha, max atom move = 1 6.50458e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69555 | 0.69555 | 0.69555 | 0.0 | 80.95 Neigh | 0.06345 | 0.06345 | 0.06345 | 0.0 | 7.38 Comm | 0.026591 | 0.026591 | 0.026591 | 0.0 | 3.09 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.09 Other | | 0.07269 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 114 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650161 -384.64351 -384.64351 199.42031 -83.672636 22.871941 659.06161 -384.64351 0 1650200 -384.64564 -384.64564 -129.5331 -152.81744 -184.95917 -50.822686 -384.64564 0 1650300 -384.64575 -384.64575 17.407267 18.569005 19.468776 14.18402 -384.64575 0 1650400 -384.64575 -384.64575 0.47604763 1.2149431 0.49383151 -0.28063176 -384.64575 0 1650500 -384.64575 -384.64575 -0.0011828539 0.0094655149 0.017324699 -0.030338776 -384.64575 0 1650600 -384.64575 -384.64575 -0.021353692 -0.014819327 -0.026902925 -0.022338825 -384.64575 0 1650700 -384.64575 -384.64575 -0.00030738824 -0.00071969351 0.00022836133 -0.00043083253 -384.64575 0 1650800 -384.64575 -384.64575 -2.5086284e-06 1.2157054e-05 4.8088291e-06 -2.4491768e-05 -384.64575 0 1650889 -384.64575 -384.64575 -8.4970497e-09 -1.5074024e-07 -7.2842266e-08 1.9809136e-07 -384.64575 0 Loop time of 0.854629 on 1 procs for 728 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 = -384.643510239 -384.64575327 -384.64575327 Force two-norm initial, final = 0.539792 2.09751e-10 Force max component initial, final = 0.508986 1.52966e-10 Final line search alpha, max atom move = 1 1.52966e-10 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69114 | 0.69114 | 0.69114 | 0.0 | 80.87 Neigh | 0.063481 | 0.063481 | 0.063481 | 0.0 | 7.43 Comm | 0.026878 | 0.026878 | 0.026878 | 0.0 | 3.15 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.09 Other | | 0.07222 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650889 -384.60853 -384.60853 188.94755 -33.606184 25.96884 574.48001 -384.60853 0 1650900 -384.6099 -384.6099 3.6185515 19.59172 8.4020886 -17.138154 -384.6099 0 1651000 -384.61016 -384.61016 5.6408533 10.258994 11.250576 -4.5870103 -384.61016 0 1651100 -384.61017 -384.61017 4.5844731 7.155526 7.4038728 -0.80597945 -384.61017 0 1651200 -384.61018 -384.61018 2.3382555 3.0695708 3.1592895 0.7859063 -384.61018 0 1651300 -384.61018 -384.61018 0.03122904 -0.17989016 0.22952763 0.044049653 -384.61018 0 1651400 -384.61018 -384.61018 -0.11272286 -0.13635809 -0.19478672 -0.0070237855 -384.61018 0 1651500 -384.61018 -384.61018 -0.019068413 0.017668212 -0.038541322 -0.036332128 -384.61018 0 1651600 -384.61018 -384.61018 -0.050121692 -0.055161636 -0.05110675 -0.04409669 -384.61018 0 1651700 -384.61018 -384.61018 -1.6849461e-05 -9.3076623e-05 2.8841242e-05 1.3686997e-05 -384.61018 0 1651800 -384.61018 -384.61018 1.504121e-06 1.690989e-06 1.9310852e-06 8.9028876e-07 -384.61018 0 1651900 -384.61018 -384.61018 2.3538904e-09 2.6291073e-08 -6.4881956e-09 -1.2741206e-08 -384.61018 0 1651911 -384.61018 -384.61018 1.0659832e-10 -1.2489372e-08 4.6248938e-09 8.1842732e-09 -384.61018 0 Loop time of 1.16971 on 1 procs for 1022 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 = -384.608526859 -384.610176039 -384.610176039 Force two-norm initial, final = 0.466549 1.43433e-11 Force max component initial, final = 0.443771 9.65061e-12 Final line search alpha, max atom move = 1 9.65061e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94683 | 0.94683 | 0.94683 | 0.0 | 80.95 Neigh | 0.086308 | 0.086308 | 0.086308 | 0.0 | 7.38 Comm | 0.035966 | 0.035966 | 0.035966 | 0.0 | 3.07 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.09 Other | | 0.09939 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 153 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651911 -384.58126 -384.58126 153.17556 -23.981287 14.959458 468.54852 -384.58126 0 1652000 -384.58231 -384.58231 -20.080299 -10.847799 -15.829173 -33.563924 -384.58231 0 1652100 -384.58232 -384.58232 -0.1638484 -0.59095845 -0.2136062 0.31301946 -384.58232 0 1652200 -384.58232 -384.58232 -0.55080662 -0.53344942 0.29686415 -1.4158346 -384.58232 0 1652300 -384.58232 -384.58232 0.094438325 0.10824707 0.069712791 0.10535511 -384.58232 0 1652400 -384.58232 -384.58232 -0.028382704 -0.046536429 -0.026217207 -0.012394475 -384.58232 0 1652500 -384.58232 -384.58232 0.0074617687 0.062245296 -0.014002945 -0.025857045 -384.58232 0 1652600 -384.58232 -384.58232 0.027521074 0.04336319 -0.00052900123 0.039729033 -384.58232 0 1652686 -384.58232 -384.58232 0.00010554384 0.00013719426 0.00080645964 -0.00062702236 -384.58232 0 Loop time of 0.859073 on 1 procs for 775 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 = -384.581259051 -384.582321546 -384.582321546 Force two-norm initial, final = 0.379218 1.97245e-06 Force max component initial, final = 0.362024 6.23237e-07 Final line search alpha, max atom move = 1 6.23237e-07 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71487 | 0.71487 | 0.71487 | 0.0 | 83.21 Neigh | 0.044717 | 0.044717 | 0.044717 | 0.0 | 5.21 Comm | 0.026092 | 0.026092 | 0.026092 | 0.0 | 3.04 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.09 Other | | 0.07248 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652686 -384.56153 -384.56153 104.75223 -37.53338 4.0989551 347.69112 -384.56153 0 1652700 -384.562 -384.562 -4.6030967 -53.359177 59.469956 -19.920069 -384.562 0 1652800 -384.56209 -384.56209 -10.42036 -15.55859 -14.26545 -1.4370398 -384.56209 0 1652900 -384.56209 -384.56209 -4.0050184 -5.3688848 -5.3480399 -1.2981304 -384.56209 0 1653000 -384.56209 -384.56209 1.679866 1.5165043 1.09099 2.4321037 -384.56209 0 1653100 -384.56209 -384.56209 0.07961005 -0.19518277 -0.15228175 0.58629467 -384.56209 0 1653200 -384.56209 -384.56209 0.00043293077 -0.00050855607 0.0016272446 0.00018010375 -384.56209 0 1653300 -384.56209 -384.56209 -0.00089024669 -0.00059236105 -0.0012486527 -0.00082972637 -384.56209 0 1653400 -384.56209 -384.56209 1.3524827e-06 -2.9766363e-06 1.3343176e-06 5.6997667e-06 -384.56209 0 1653500 -384.56209 -384.56209 3.6999084e-08 1.593339e-08 9.7646075e-08 -2.582211e-09 -384.56209 0 1653533 -384.56209 -384.56209 -1.4747295e-09 -3.6099554e-10 2.1696126e-09 -6.2328056e-09 -384.56209 0 Loop time of 0.923763 on 1 procs for 847 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 = -384.561529766 -384.562090243 -384.562090243 Force two-norm initial, final = 0.281314 7.61017e-12 Force max component initial, final = 0.268695 4.81638e-12 Final line search alpha, max atom move = 1 4.81638e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76815 | 0.76815 | 0.76815 | 0.0 | 83.15 Neigh | 0.046334 | 0.046334 | 0.046334 | 0.0 | 5.02 Comm | 0.028544 | 0.028544 | 0.028544 | 0.0 | 3.09 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0011566 | 0.0011566 | 0.0011566 | 0.0 | 0.13 Other | | 0.07939 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653533 -384.54957 -384.54957 66.201996 -36.460357 0.41752793 234.64882 -384.54957 0 1653600 -384.54978 -384.54978 -4.5533182 -1.2999632 -0.4482242 -11.911767 -384.54978 0 1653700 -384.54979 -384.54979 -2.7978909 -0.14114593 0.3190484 -8.5715751 -384.54979 0 1653800 -384.54979 -384.54979 -0.42923045 -0.34426347 -0.31060164 -0.63282624 -384.54979 0 1653900 -384.54979 -384.54979 0.0093081641 0.0005770469 -0.01022785 0.037575295 -384.54979 0 1654000 -384.54979 -384.54979 0.0085752589 0.014927281 0.0067912942 0.0040072012 -384.54979 0 1654100 -384.54979 -384.54979 0.0043004577 0.00075289128 0.010499101 0.0016493808 -384.54979 0 1654200 -384.54979 -384.54979 -3.7268338e-05 -0.00037361151 -0.00012553203 0.00038733853 -384.54979 0 1654300 -384.54979 -384.54979 -8.0969437e-06 -7.9427209e-06 -8.6080604e-06 -7.7400496e-06 -384.54979 0 1654307 -384.54979 -384.54979 7.7044273e-07 1.1961528e-06 -7.5526799e-07 1.8704434e-06 -384.54979 0 Loop time of 0.973528 on 1 procs for 774 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 = -384.549573465 -384.549789541 -384.549789541 Force two-norm initial, final = 0.189716 1.82993e-09 Force max component initial, final = 0.181358 1.44557e-09 Final line search alpha, max atom move = 1 1.44557e-09 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81629 | 0.81629 | 0.81629 | 0.0 | 83.85 Neigh | 0.039376 | 0.039376 | 0.039376 | 0.0 | 4.04 Comm | 0.02943 | 0.02943 | 0.02943 | 0.0 | 3.02 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.09 Other | | 0.08735 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654307 -384.54595 -384.54595 37.769553 0.85580441 0.57706842 111.87579 -384.54595 0 1654400 -384.54599 -384.54599 -1.7554222 -2.1300824 1.1593323 -4.2955166 -384.54599 0 1654500 -384.54599 -384.54599 0.038054227 0.014457187 0.039208991 0.060496504 -384.54599 0 1654600 -384.54599 -384.54599 0.033660058 0.13546451 -0.075538275 0.041053935 -384.54599 0 1654700 -384.54599 -384.54599 0.0066812576 0.00053540089 0.023488978 -0.0039806063 -384.54599 0 1654800 -384.54599 -384.54599 -2.1280152e-05 0.00045584624 -0.00029855399 -0.00022113271 -384.54599 0 1654900 -384.54599 -384.54599 3.5584711e-07 3.9089649e-07 3.4746673e-07 3.291781e-07 -384.54599 0 1654977 -384.54599 -384.54599 -1.1973931e-09 -2.3261902e-08 6.9606699e-09 1.2709053e-08 -384.54599 0 Loop time of 0.834337 on 1 procs for 670 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.545946926 -384.545988678 -384.545988678 Force two-norm initial, final = 0.088411 2.27915e-11 Force max component initial, final = 0.0864741 1.79812e-11 Final line search alpha, max atom move = 1 1.79812e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71764 | 0.71764 | 0.71764 | 0.0 | 86.01 Neigh | 0.013126 | 0.013126 | 0.013126 | 0.0 | 1.57 Comm | 0.024055 | 0.024055 | 0.024055 | 0.0 | 2.88 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.10 Other | | 0.07857 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 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 : 1654977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654977 -384.55081 -384.55081 16.84065 52.388276 4.0344226 -5.9007482 -384.55081 0 1655000 -384.55083 -384.55083 -0.38448715 1.9176706 3.6069049 -6.6780369 -384.55083 0 1655100 -384.55083 -384.55083 -0.9207431 -0.25814375 0.070721382 -2.5748069 -384.55083 0 1655200 -384.55083 -384.55083 -0.38849784 0.16961241 -0.85775062 -0.4773553 -384.55083 0 1655300 -384.55083 -384.55083 -0.20663912 0.052440025 -0.28128424 -0.39107315 -384.55083 0 1655400 -384.55083 -384.55083 -0.018558656 -0.041572102 -0.17159359 0.15748973 -384.55083 0 1655500 -384.55083 -384.55083 -0.0038115682 -0.019574122 -0.013767683 0.0219071 -384.55083 0 1655600 -384.55083 -384.55083 -0.00073974681 0.0076953852 0.00051180595 -0.010426432 -384.55083 0 1655700 -384.55083 -384.55083 -1.8739622e-05 -1.317018e-05 1.9731021e-05 -6.2779707e-05 -384.55083 0 1655766 -384.55083 -384.55083 3.8072123e-07 2.4816e-07 3.9478877e-07 4.992149e-07 -384.55083 0 Loop time of 0.965193 on 1 procs for 789 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 = -384.550811522 -384.550827669 -384.550827669 Force two-norm initial, final = 0.0435133 8.23482e-10 Force max component initial, final = 0.0404952 3.85892e-10 Final line search alpha, max atom move = 0.5 1.92946e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8286 | 0.8286 | 0.8286 | 0.0 | 85.85 Neigh | 0.018527 | 0.018527 | 0.018527 | 0.0 | 1.92 Comm | 0.027645 | 0.027645 | 0.027645 | 0.0 | 2.86 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.10 Other | | 0.08932 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 29 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 : 1655766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655766 -384.56367 -384.56367 -22.759947 71.618686 4.0834815 -143.98201 -384.56367 0 1655800 -384.56382 -384.56382 30.554487 42.245602 21.294187 28.123673 -384.56382 0 1655900 -384.56383 -384.56383 -2.2715879 -0.070622175 -0.42873714 -6.3154043 -384.56383 0 1656000 -384.56383 -384.56383 -0.60267574 -0.0016440653 0.010957358 -1.8173405 -384.56383 0 1656100 -384.56383 -384.56383 0.2782358 0.24077436 0.045796621 0.54813644 -384.56383 0 1656200 -384.56383 -384.56383 -0.1658755 -0.18487943 -0.22023713 -0.092509945 -384.56383 0 1656300 -384.56383 -384.56383 -0.25123819 -0.259385 -0.51624969 0.021920112 -384.56383 0 1656400 -384.56383 -384.56383 -0.10378929 -0.2031757 0.020329991 -0.12852215 -384.56383 0 1656500 -384.56383 -384.56383 -0.067480549 -0.073070253 0.11231242 -0.24168381 -384.56383 0 1656600 -384.56383 -384.56383 -0.00034204067 0.0044420803 0.0035191091 -0.0089873114 -384.56383 0 1656700 -384.56383 -384.56383 -0.0048762542 -0.0033984821 -0.0079583889 -0.0032718917 -384.56383 0 1656800 -384.56383 -384.56383 0.00011497015 -0.00011739113 0.00071756829 -0.00025526672 -384.56383 0 1656900 -384.56383 -384.56383 -1.5193973e-07 1.579088e-06 2.1158618e-06 -4.1507689e-06 -384.56383 0 1656999 -384.56383 -384.56383 -2.009332e-09 -2.8478082e-09 -2.547646e-09 -6.3254191e-10 -384.56383 0 Loop time of 1.51401 on 1 procs for 1233 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 = -384.563674613 -384.563829533 -384.563829533 Force two-norm initial, final = 0.131853 4.52412e-12 Force max component initial, final = 0.111297 2.2011e-12 Final line search alpha, max atom move = 1 2.2011e-12 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3123 | 1.3123 | 1.3123 | 0.0 | 86.68 Neigh | 0.014736 | 0.014736 | 0.014736 | 0.0 | 0.97 Comm | 0.042964 | 0.042964 | 0.042964 | 0.0 | 2.84 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.02 Modify | 0.0014083 | 0.0014083 | 0.0014083 | 0.0 | 0.09 Other | | 0.1424 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 1656999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656999 -384.58386 -384.58386 -86.408991 46.181102 -4.6775141 -300.73056 -384.58386 0 1657000 -384.58389 -384.58389 105.58653 144.98632 123.55339 48.219866 -384.58389 0 1657100 -384.58435 -384.58435 -11.518828 -10.716201 -5.0532549 -18.787028 -384.58435 0 1657200 -384.58436 -384.58436 -2.678068 -0.30335781 0.3776591 -8.1085052 -384.58436 0 1657300 -384.58436 -384.58436 -0.53792547 -0.048449355 0.025191982 -1.590519 -384.58436 0 1657400 -384.58436 -384.58436 0.27247371 0.44224314 0.21895198 0.15622602 -384.58436 0 1657500 -384.58436 -384.58436 0.16556181 0.28361247 -0.071308451 0.28438142 -384.58436 0 1657600 -384.58436 -384.58436 0.13338317 -0.038737604 0.15011215 0.28877495 -384.58436 0 1657700 -384.58436 -384.58436 0.27032732 0.10099346 0.577794 0.1321945 -384.58436 0 1657800 -384.58436 -384.58436 0.009510388 -0.006285726 0.036666557 -0.0018496668 -384.58436 0 1657900 -384.58436 -384.58436 7.868987e-05 8.2204323e-05 0.00012791088 2.5954413e-05 -384.58436 0 1658000 -384.58436 -384.58436 2.5415728e-07 1.850614e-06 3.8815382e-07 -1.4762959e-06 -384.58436 0 1658100 -384.58436 -384.58436 -1.6346891e-08 -2.7772039e-08 7.0206812e-09 -2.8289315e-08 -384.58436 0 1658174 -384.58436 -384.58436 1.6910188e-08 1.1557168e-08 -5.0794969e-09 4.4252893e-08 -384.58436 0 Loop time of 1.50442 on 1 procs for 1175 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 = -384.583862467 -384.58436425 -384.58436425 Force two-norm initial, final = 0.247011 3.57124e-11 Force max component initial, final = 0.232452 3.4208e-11 Final line search alpha, max atom move = 1 3.4208e-11 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.247 | 1.247 | 1.247 | 0.0 | 82.89 Neigh | 0.073256 | 0.073256 | 0.073256 | 0.0 | 4.87 Comm | 0.045663 | 0.045663 | 0.045663 | 0.0 | 3.04 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.0014026 | 0.0014026 | 0.0014026 | 0.0 | 0.09 Other | | 0.1368 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 125 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658174 -384.61132 -384.61132 -153.12862 14.613879 -19.207167 -454.79257 -384.61132 0 1658200 -384.6123 -384.6123 81.118412 32.513767 114.72772 96.113745 -384.6123 0 1658300 -384.61242 -384.61242 1.9617049 2.0001377 3.3125362 0.57244102 -384.61242 0 1658400 -384.61242 -384.61242 -0.38767857 -1.2383147 -0.61808324 0.69336228 -384.61242 0 1658500 -384.61242 -384.61242 0.037508715 0.010141384 0.084727148 0.017657612 -384.61242 0 1658600 -384.61242 -384.61242 0.010943838 0.012496499 0.010952373 0.0093826409 -384.61242 0 1658700 -384.61242 -384.61242 0.0041387513 0.0038465488 0.012588884 -0.0040191788 -384.61242 0 1658800 -384.61242 -384.61242 0.00045669771 0.0014433258 0.00081731531 -0.000890548 -384.61242 0 1658900 -384.61242 -384.61242 -4.8531948e-06 8.0150069e-06 7.426593e-06 -3.0001184e-05 -384.61242 0 1658992 -384.61242 -384.61242 -1.2728927e-08 -6.5805879e-09 5.8114152e-10 -3.2187334e-08 -384.61242 0 Loop time of 1.00998 on 1 procs for 818 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 = -384.611324538 -384.612417722 -384.612417722 Force two-norm initial, final = 0.367637 3.89582e-11 Force max component initial, final = 0.351501 2.48785e-11 Final line search alpha, max atom move = 1 2.48785e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84702 | 0.84702 | 0.84702 | 0.0 | 83.87 Neigh | 0.038737 | 0.038737 | 0.038737 | 0.0 | 3.84 Comm | 0.030359 | 0.030359 | 0.030359 | 0.0 | 3.01 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.09 Other | | 0.0927 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658992 -384.64679 -384.64679 -196.53188 18.834618 -27.118841 -581.31142 -384.64679 0 1659000 -384.64804 -384.64804 58.658673 111.60147 -63.95484 128.32939 -384.64804 0 1659100 -384.64851 -384.64851 -22.816721 -36.657326 -31.369572 -0.42326498 -384.64851 0 1659200 -384.64857 -384.64857 -7.6098827 -14.173698 -12.442982 3.7870324 -384.64857 0 1659300 -384.64857 -384.64857 -3.7112335 -5.5774563 -5.3433693 -0.21287485 -384.64857 0 1659400 -384.64857 -384.64857 -0.81519047 -0.029352433 -0.93343124 -1.4827877 -384.64857 0 1659500 -384.64857 -384.64857 -0.2055004 -0.39465417 0.031548101 -0.25339513 -384.64857 0 1659600 -384.64857 -384.64857 -0.3822125 -0.054503588 -0.75414662 -0.3379873 -384.64857 0 1659700 -384.64857 -384.64857 -0.043463882 0.13455999 -0.20792408 -0.05702755 -384.64857 0 1659800 -384.64857 -384.64857 -0.048183407 -0.08581582 -0.012483773 -0.046250627 -384.64857 0 1659900 -384.64857 -384.64857 -0.032864657 -0.02624718 -0.0071558261 -0.065190966 -384.64857 0 1660000 -384.64857 -384.64857 -0.013126783 0.0016631666 -0.010177448 -0.030866069 -384.64857 0 1660016 -384.64857 -384.64857 -0.016176367 -0.0038652212 -0.0020743191 -0.04258956 -384.64857 0 Loop time of 1.39354 on 1 procs for 1024 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 = -384.646786993 -384.648571227 -384.648571227 Force two-norm initial, final = 0.46919 3.96068e-05 Force max component initial, final = 0.449196 3.29128e-05 Final line search alpha, max atom move = 1 3.29128e-05 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0467 | 1.0467 | 1.0467 | 0.0 | 75.11 Neigh | 0.18263 | 0.18263 | 0.18263 | 0.0 | 13.11 Comm | 0.046863 | 0.046863 | 0.046863 | 0.0 | 3.36 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.02 Modify | 0.0011694 | 0.0011694 | 0.0011694 | 0.0 | 0.08 Other | | 0.1159 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 307 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660016 -384.69047 -384.69047 -214.98237 57.378626 -28.471573 -673.85417 -384.69047 0 1660100 -384.69284 -384.69284 -39.965421 -15.49617 -54.804669 -49.595424 -384.69284 0 1660200 -384.69287 -384.69287 -0.51199671 -1.299039 -0.66285699 0.42590592 -384.69287 0 1660300 -384.69287 -384.69287 -0.445854 -0.51941096 -0.48303649 -0.33511455 -384.69287 0 1660400 -384.69287 -384.69287 -0.034530842 0.0018210598 -0.15305925 0.047645659 -384.69287 0 1660500 -384.69287 -384.69287 0.015299413 0.012859917 -0.018113369 0.05115169 -384.69287 0 1660600 -384.69287 -384.69287 0.0014009916 0.0015029163 -6.3795468e-06 0.0027064382 -384.69287 0 1660700 -384.69287 -384.69287 4.5963925e-05 5.0373175e-05 3.181357e-05 5.570503e-05 -384.69287 0 1660784 -384.69287 -384.69287 -1.4557308e-08 -3.2701148e-07 -2.9284436e-07 5.7618392e-07 -384.69287 0 Loop time of 0.925753 on 1 procs for 768 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 = -384.690466308 -384.692872246 -384.692872246 Force two-norm initial, final = 0.545552 6.60014e-10 Force max component initial, final = 0.520573 4.45177e-10 Final line search alpha, max atom move = 1 4.45177e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76425 | 0.76425 | 0.76425 | 0.0 | 82.55 Neigh | 0.04872 | 0.04872 | 0.04872 | 0.0 | 5.26 Comm | 0.028365 | 0.028365 | 0.028365 | 0.0 | 3.06 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.10 Other | | 0.08336 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660784 -384.74132 -384.74132 -214.70461 106.0789 -18.800228 -731.3925 -384.74132 0 1660800 -384.74374 -384.74374 24.760566 124.94972 63.128815 -113.79684 -384.74374 0 1660900 -384.74424 -384.74424 -0.26005758 -2.2835084 10.532231 -9.0288953 -384.74424 0 1661000 -384.74426 -384.74426 -1.8240372 -2.0738079 -1.8581123 -1.5401915 -384.74426 0 1661100 -384.74426 -384.74426 0.030895814 -0.15901155 0.30227135 -0.050572361 -384.74426 0 1661200 -384.74426 -384.74426 -0.062027068 -0.025628202 -0.11067653 -0.049776469 -384.74426 0 1661300 -384.74426 -384.74426 -0.05304112 -0.018404923 -0.052244979 -0.088473456 -384.74426 0 1661398 -384.74426 -384.74426 -0.066953358 -0.064058159 -0.10356359 -0.033238325 -384.74426 0 Loop time of 0.741433 on 1 procs for 614 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 = -384.741324189 -384.744259368 -384.744259368 Force two-norm initial, final = 0.596894 0.000102919 Force max component initial, final = 0.56487 7.99637e-05 Final line search alpha, max atom move = 1 7.99637e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59658 | 0.59658 | 0.59658 | 0.0 | 80.46 Neigh | 0.056434 | 0.056434 | 0.056434 | 0.0 | 7.61 Comm | 0.023492 | 0.023492 | 0.023492 | 0.0 | 3.17 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.09 Other | | 0.06411 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661398 -384.79732 -384.79732 -213.76912 127.03281 -12.39538 -755.94478 -384.79732 0 1661400 -384.79756 -384.79756 -88.912226 -155.4428 -151.10741 39.81353 -384.79756 0 1661500 -384.80056 -384.80056 23.827131 25.360571 22.809437 23.311385 -384.80056 0 1661600 -384.80057 -384.80057 0.88064314 1.3592978 1.0358495 0.24678212 -384.80057 0 1661700 -384.80057 -384.80057 -0.1171699 0.29411306 0.29455954 -0.94018231 -384.80057 0 1661800 -384.80057 -384.80057 0.0048168676 -0.00080093422 0.013718217 0.0015333199 -384.80057 0 1661900 -384.80057 -384.80057 -0.0025761647 -0.0027026492 -0.0028270659 -0.0021987791 -384.80057 0 1662000 -384.80057 -384.80057 -0.00040369964 -0.00040039751 -0.00040766099 -0.00040304041 -384.80057 0 1662100 -384.80057 -384.80057 -2.3482997e-05 -2.7637375e-05 -2.9170799e-05 -1.3640816e-05 -384.80057 0 1662200 -384.80057 -384.80057 -6.5415081e-09 5.9082628e-09 -5.4355311e-09 -2.0097256e-08 -384.80057 0 1662225 -384.80057 -384.80057 9.6577809e-08 -7.332858e-09 1.4980313e-07 1.4726315e-07 -384.80057 0 Loop time of 0.972736 on 1 procs for 827 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 = -384.797316695 -384.800568147 -384.800568147 Force two-norm initial, final = 0.620254 1.68148e-10 Force max component initial, final = 0.583675 1.15637e-10 Final line search alpha, max atom move = 1 1.15637e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81328 | 0.81328 | 0.81328 | 0.0 | 83.61 Neigh | 0.040783 | 0.040783 | 0.040783 | 0.0 | 4.19 Comm | 0.029768 | 0.029768 | 0.029768 | 0.0 | 3.06 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.09 Other | | 0.08783 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662225 -384.85573 -384.85573 -215.63417 116.6498 -11.145702 -752.40661 -384.85573 0 1662300 -384.85901 -384.85901 -4.9164517 48.579627 -96.031725 32.702743 -384.85901 0 1662400 -384.85908 -384.85908 -8.1013109 -8.1576738 -14.897685 -1.2485741 -384.85908 0 1662500 -384.85909 -384.85909 -0.094992769 -0.15243576 0.35838298 -0.49092553 -384.85909 0 1662600 -384.85909 -384.85909 0.03390186 -0.10226261 0.28791128 -0.083943092 -384.85909 0 1662700 -384.85909 -384.85909 0.19810908 0.17499355 0.13495782 0.28437586 -384.85909 0 1662800 -384.85909 -384.85909 0.091838089 0.065677943 0.11521599 0.094620336 -384.85909 0 1662900 -384.85909 -384.85909 0.056650346 0.033690776 0.056945305 0.079314958 -384.85909 0 1663000 -384.85909 -384.85909 0.015728242 0.0097490092 0.033216473 0.0042192446 -384.85909 0 1663100 -384.85909 -384.85909 0.0023167977 0.0031902505 -0.00015513845 0.003915281 -384.85909 0 1663200 -384.85909 -384.85909 0.00084667985 0.00030267356 0.0019954907 0.00024187526 -384.85909 0 1663225 -384.85909 -384.85909 -0.00032332982 7.1349901e-05 -0.00048133743 -0.00056000193 -384.85909 0 Loop time of 1.18182 on 1 procs for 1000 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.855733522 -384.859086558 -384.859086558 Force two-norm initial, final = 0.617371 6.37659e-07 Force max component initial, final = 0.580791 4.32372e-07 Final line search alpha, max atom move = 1 4.32372e-07 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97863 | 0.97863 | 0.97863 | 0.0 | 82.81 Neigh | 0.059817 | 0.059817 | 0.059817 | 0.0 | 5.06 Comm | 0.036138 | 0.036138 | 0.036138 | 0.0 | 3.06 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.09 Other | | 0.106 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 113 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663225 -384.9134 -384.9134 -222.14136 80.254781 -15.007363 -731.67151 -384.9134 0 1663300 -384.91665 -384.91665 -1.2613082 5.7979503 -6.6589503 -2.9229247 -384.91665 0 1663400 -384.91668 -384.91668 1.0728052 -1.9425373 4.9251992 0.23575378 -384.91668 0 1663500 -384.91668 -384.91668 0.29805965 0.72805324 -0.10854793 0.27467363 -384.91668 0 1663600 -384.91668 -384.91668 0.25112954 0.10094632 0.26008975 0.39235256 -384.91668 0 1663700 -384.91668 -384.91668 0.010177667 -0.046329252 0.0887047 -0.011842446 -384.91668 0 1663800 -384.91668 -384.91668 -0.0060636385 -0.0085162234 -0.0082244225 -0.0014502695 -384.91668 0 1663813 -384.91668 -384.91668 0.0010045451 5.8152644e-05 0.00036034308 0.0025951396 -384.91668 0 Loop time of 0.729366 on 1 procs for 588 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 = -384.913401388 -384.916683387 -384.916683387 Force two-norm initial, final = 0.597754 2.77575e-06 Force max component initial, final = 0.564645 2.00317e-06 Final line search alpha, max atom move = 1 2.00317e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60337 | 0.60337 | 0.60337 | 0.0 | 82.72 Neigh | 0.036641 | 0.036641 | 0.036641 | 0.0 | 5.02 Comm | 0.022369 | 0.022369 | 0.022369 | 0.0 | 3.07 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.09 Other | | 0.06618 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663813 -384.96677 -384.96677 -216.57461 32.134429 -15.190218 -666.66805 -384.96677 0 1663900 -384.96948 -384.96948 -3.1393934 -8.5191391 -1.8326067 0.93356555 -384.96948 0 1664000 -384.96951 -384.96951 1.1717916 1.5671551 1.1181797 0.83003998 -384.96951 0 1664100 -384.96951 -384.96951 -0.60348233 -0.13318759 -1.0210206 -0.65623879 -384.96951 0 1664200 -384.96951 -384.96951 -0.0011856708 -0.035372252 -0.032331077 0.064146316 -384.96951 0 1664300 -384.96951 -384.96951 -0.23106106 -0.31852605 -0.34409164 -0.030565497 -384.96951 0 1664400 -384.96951 -384.96951 0.024012206 0.025342522 0.033895802 0.012798296 -384.96951 0 1664500 -384.96951 -384.96951 -0.054024362 -0.06275891 -0.040603655 -0.058710521 -384.96951 0 1664511 -384.96951 -384.96951 -0.030953363 -0.040510037 -0.052345491 -4.5615028e-06 -384.96951 0 Loop time of 0.848253 on 1 procs for 698 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 = -384.966771586 -384.969514042 -384.969514042 Force two-norm initial, final = 0.542225 5.18593e-05 Force max component initial, final = 0.514348 4.03757e-05 Final line search alpha, max atom move = 1 4.03757e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70404 | 0.70404 | 0.70404 | 0.0 | 83.00 Neigh | 0.040701 | 0.040701 | 0.040701 | 0.0 | 4.80 Comm | 0.025657 | 0.025657 | 0.025657 | 0.0 | 3.02 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.09 Other | | 0.0769 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664511 -385.01123 -385.01123 -188.51034 -18.303434 -1.652702 -545.57488 -385.01123 0 1664600 -385.01305 -385.01305 -8.8082147 6.1534505 -5.3411863 -27.236908 -385.01305 0 1664700 -385.01307 -385.01307 2.250554 3.1501896 4.5061696 -0.90469733 -385.01307 0 1664800 -385.01307 -385.01307 -0.29860974 -0.7051282 1.1403514 -1.3310524 -385.01307 0 1664900 -385.01307 -385.01307 0.072244433 -0.0123071 0.13809052 0.090949882 -385.01307 0 1665000 -385.01307 -385.01307 -0.0012236023 -0.00088805719 -0.0014384026 -0.0013443471 -385.01307 0 1665100 -385.01307 -385.01307 3.7479427e-05 6.8225489e-05 1.1256965e-05 3.2955826e-05 -385.01307 0 1665200 -385.01307 -385.01307 -8.3412135e-08 -9.7748959e-08 -7.549711e-08 -7.6990338e-08 -385.01307 0 1665300 -385.01307 -385.01307 2.5372068e-09 4.1032044e-09 5.5585267e-09 -2.0501108e-09 -385.01307 0 Loop time of 0.896906 on 1 procs for 789 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 = -385.011233815 -385.013066567 -385.013066567 Force two-norm initial, final = 0.443512 6.6476e-12 Force max component initial, final = 0.420822 4.28652e-12 Final line search alpha, max atom move = 1 4.28652e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76132 | 0.76132 | 0.76132 | 0.0 | 84.88 Neigh | 0.025913 | 0.025913 | 0.025913 | 0.0 | 2.89 Comm | 0.026576 | 0.026576 | 0.026576 | 0.0 | 2.96 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.09 Other | | 0.08209 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 52 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 : 1665300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665300 -385.0421 -385.0421 -137.37227 -70.835166 22.485604 -363.76725 -385.0421 0 1665400 -385.04294 -385.04294 -16.015787 -28.814969 -9.5917436 -9.6406476 -385.04294 0 1665500 -385.04295 -385.04295 0.22127998 0.22114404 0.49607526 -0.053379348 -385.04295 0 1665600 -385.04295 -385.04295 -0.30994374 -0.48875249 0.014738595 -0.45581731 -385.04295 0 1665700 -385.04295 -385.04295 0.00030045309 0.00072006491 0.0048105567 -0.0046292623 -385.04295 0 1665800 -385.04295 -385.04295 -0.0011697567 0.010264156 -0.005674511 -0.0080989155 -385.04295 0 1665900 -385.04295 -385.04295 -0.001585932 0.0011087064 -0.0029152648 -0.0029512376 -385.04295 0 1666000 -385.04295 -385.04295 -0.00030663911 -0.00025928148 -0.00042175288 -0.00023888297 -385.04295 0 1666100 -385.04295 -385.04295 3.0385422e-09 4.2029332e-08 -2.0751705e-08 -1.2162e-08 -385.04295 0 1666180 -385.04295 -385.04295 -1.3428673e-08 -7.1061989e-09 -1.0917876e-08 -2.2261944e-08 -385.04295 0 Loop time of 1.01542 on 1 procs for 880 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 = -385.042104054 -385.042945849 -385.042945849 Force two-norm initial, final = 0.301665 2.00294e-11 Force max component initial, final = 0.280534 1.71699e-11 Final line search alpha, max atom move = 1 1.71699e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86112 | 0.86112 | 0.86112 | 0.0 | 84.81 Neigh | 0.029384 | 0.029384 | 0.029384 | 0.0 | 2.89 Comm | 0.030399 | 0.030399 | 0.030399 | 0.0 | 2.99 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.10 Other | | 0.09336 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 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 : 1666180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666180 -385.05622 -385.05622 -68.32952 -119.96135 55.433939 -140.46115 -385.05622 0 1666200 -385.05636 -385.05636 1.5874546 0.50495824 5.7944336 -1.5370279 -385.05636 0 1666300 -385.05638 -385.05638 -0.9112014 -0.73973075 -1.0077883 -0.98608514 -385.05638 0 1666400 -385.05638 -385.05638 1.1420714 2.0147456 1.0340347 0.37743397 -385.05638 0 1666500 -385.05638 -385.05638 -0.71021135 -0.96687854 -0.98425565 -0.17949986 -385.05638 0 1666600 -385.05638 -385.05638 -0.000577293 0.0043258764 -0.0125538 0.0064960441 -385.05638 0 1666700 -385.05638 -385.05638 -0.018459471 -0.017432208 -0.0075870775 -0.030359129 -385.05638 0 1666800 -385.05638 -385.05638 0.013235225 0.0089548212 0.019496583 0.011254272 -385.05638 0 1666900 -385.05638 -385.05638 -0.0027513256 -0.0028888525 -0.0025850587 -0.0027800657 -385.05638 0 1667000 -385.05638 -385.05638 -1.0778834e-07 -4.8852261e-06 2.6767644e-06 1.8850967e-06 -385.05638 0 1667014 -385.05638 -385.05638 -7.2223362e-06 3.1687622e-06 1.9439279e-06 -2.6779699e-05 -385.05638 0 Loop time of 0.908754 on 1 procs for 834 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 = -385.056220694 -385.056382887 -385.056382887 Force two-norm initial, final = 0.154526 2.09039e-08 Force max component initial, final = 0.108307 2.06495e-08 Final line search alpha, max atom move = 1 2.06495e-08 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78464 | 0.78464 | 0.78464 | 0.0 | 86.34 Neigh | 0.013484 | 0.013484 | 0.013484 | 0.0 | 1.48 Comm | 0.026437 | 0.026437 | 0.026437 | 0.0 | 2.91 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.09 Other | | 0.08317 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 1667014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667014 -385.05319 -385.05319 2.4729474 -161.87009 89.887219 79.401713 -385.05319 0 1667100 -385.05326 -385.05326 -0.29216893 -0.47025646 -0.64297463 0.23672429 -385.05326 0 1667200 -385.05326 -385.05326 -0.55086062 -0.014040726 -0.97988394 -0.65865718 -385.05326 0 1667300 -385.05326 -385.05326 -0.84575039 -0.88963989 -1.1904915 -0.45711976 -385.05326 0 1667400 -385.05326 -385.05326 -0.37336195 -0.34645666 -0.96371826 0.19008907 -385.05326 0 1667500 -385.05326 -385.05326 0.40575401 0.00096475487 0.69126106 0.52503622 -385.05326 0 1667600 -385.05326 -385.05326 -0.047544778 -0.12125125 0.022107326 -0.043490414 -385.05326 0 1667700 -385.05326 -385.05326 -0.1447799 -0.19147073 -0.077357959 -0.16551102 -385.05326 0 1667800 -385.05326 -385.05326 0.073716342 0.063675285 0.10411195 0.053361789 -385.05326 0 1667900 -385.05326 -385.05326 0.00094681531 0.0009101453 -0.00028352707 0.0022138277 -385.05326 0 1668000 -385.05326 -385.05326 0.00016095325 -0.0002128713 2.2758949e-05 0.00067297209 -385.05326 0 1668100 -385.05326 -385.05326 -1.7679649e-08 -1.4726141e-07 -9.5246627e-08 1.8946909e-07 -385.05326 0 1668148 -385.05326 -385.05326 -1.3632758e-09 -2.2598057e-09 5.0351523e-09 -6.865174e-09 -385.05326 0 Loop time of 1.30472 on 1 procs for 1134 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 = -385.053190648 -385.053260393 -385.053260393 Force two-norm initial, final = 0.157106 7.22394e-12 Force max component initial, final = 0.124806 5.29284e-12 Final line search alpha, max atom move = 1 5.29284e-12 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1369 | 1.1369 | 1.1369 | 0.0 | 87.14 Neigh | 0.0046511 | 0.0046511 | 0.0046511 | 0.0 | 0.36 Comm | 0.037115 | 0.037115 | 0.037115 | 0.0 | 2.84 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.02 Modify | 0.0018034 | 0.0018034 | 0.0018034 | 0.0 | 0.14 Other | | 0.1241 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 1668148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668148 -385.03561 -385.03561 63.121759 -191.81681 119.35784 261.82425 -385.03561 0 1668200 -385.03602 -385.03602 -3.1266877 -1.1632936 7.910859 -16.127629 -385.03602 0 1668300 -385.03604 -385.03604 0.050044516 -1.1745649 -1.0360747 2.3607732 -385.03604 0 1668400 -385.03604 -385.03604 0.45422788 0.98365784 1.3581323 -0.9791065 -385.03604 0 1668500 -385.03604 -385.03604 0.020551212 0.33489006 -0.32079004 0.047553615 -385.03604 0 1668600 -385.03604 -385.03604 -0.045359534 -0.054332303 -0.064971072 -0.016775227 -385.03604 0 1668700 -385.03604 -385.03604 -0.015261967 -0.022584536 0.0072140889 -0.030415454 -385.03604 0 1668800 -385.03604 -385.03604 -0.0065293557 0.006506782 -0.013927015 -0.012167835 -385.03604 0 Loop time of 0.786256 on 1 procs for 652 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 = -385.035612264 -385.036042847 -385.036042847 Force two-norm initial, final = 0.274997 1.60036e-05 Force max component initial, final = 0.201873 1.07373e-05 Final line search alpha, max atom move = 1 1.07373e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66892 | 0.66892 | 0.66892 | 0.0 | 85.08 Neigh | 0.019529 | 0.019529 | 0.019529 | 0.0 | 2.48 Comm | 0.023641 | 0.023641 | 0.023641 | 0.0 | 3.01 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.10 Other | | 0.07323 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 34 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 : 1668800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668800 -385.00775 -385.00775 99.854956 -214.24398 138.00029 375.80856 -385.00775 0 1668900 -385.00862 -385.00862 0.84014338 2.8397067 1.1688104 -1.488087 -385.00862 0 1669000 -385.00862 -385.00862 -0.092737915 0.13189541 -0.006792929 -0.40331623 -385.00862 0 1669100 -385.00862 -385.00862 0.10982223 0.1449963 0.11049062 0.073979778 -385.00862 0 1669200 -385.00862 -385.00862 -0.0022073 0.00037306619 -0.0020517942 -0.004943172 -385.00862 0 1669300 -385.00862 -385.00862 -8.5661974e-05 -0.00038250664 0.0010711076 -0.00094558686 -385.00862 0 1669400 -385.00862 -385.00862 -7.5728208e-06 -2.0933793e-05 -5.8530404e-06 4.0683706e-06 -385.00862 0 1669500 -385.00862 -385.00862 4.4734884e-05 4.501033e-05 4.1147004e-05 4.8047318e-05 -385.00862 0 1669532 -385.00862 -385.00862 1.6978455e-06 2.0141146e-06 2.0222825e-06 1.0571394e-06 -385.00862 0 Loop time of 0.855507 on 1 procs for 732 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 = -385.007754574 -385.00862407 -385.00862407 Force two-norm initial, final = 0.364298 2.4493e-09 Force max component initial, final = 0.289776 1.55926e-09 Final line search alpha, max atom move = 1 1.55926e-09 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72273 | 0.72273 | 0.72273 | 0.0 | 84.48 Neigh | 0.027684 | 0.027684 | 0.027684 | 0.0 | 3.24 Comm | 0.025638 | 0.025638 | 0.025638 | 0.0 | 3.00 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.09 Other | | 0.07854 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 1669532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669532 -384.974 -384.974 114.5818 -221.26259 143.42795 421.58004 -384.974 0 1669600 -384.9751 -384.9751 -3.7631968 -6.1748458 18.774182 -23.888927 -384.9751 0 1669700 -384.97511 -384.97511 -0.15829096 0.36044269 -0.16181364 -0.67350192 -384.97511 0 1669800 -384.97511 -384.97511 0.11124514 -0.19630958 0.94797879 -0.41793378 -384.97511 0 1669900 -384.97511 -384.97511 -0.037237244 0.0507534 -0.039898991 -0.12256614 -384.97511 0 1670000 -384.97511 -384.97511 -0.0037062399 -0.0027574773 -0.0029220623 -0.0054391802 -384.97511 0 1670100 -384.97511 -384.97511 -0.00020897295 -0.00063722993 0.0001792757 -0.00016896462 -384.97511 0 1670200 -384.97511 -384.97511 -2.298416e-06 -1.5675148e-06 -1.8786493e-06 -3.449084e-06 -384.97511 0 1670282 -384.97511 -384.97511 2.2291489e-08 1.6024202e-08 1.1942246e-08 3.890802e-08 -384.97511 0 Loop time of 0.866377 on 1 procs for 750 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 = -384.974001115 -384.975111952 -384.975111952 Force two-norm initial, final = 0.400885 1.8341e-10 Force max component initial, final = 0.325101 6.1238e-11 Final line search alpha, max atom move = 1 6.1238e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73528 | 0.73528 | 0.73528 | 0.0 | 84.87 Neigh | 0.025628 | 0.025628 | 0.025628 | 0.0 | 2.96 Comm | 0.025539 | 0.025539 | 0.025539 | 0.0 | 2.95 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.09 Other | | 0.07899 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1670282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670282 -385.00757 -385.00757 -110.79087 -12.675401 52.2991 -371.9963 -385.00757 0 1670300 -385.00843 -385.00843 18.376663 -0.049725514 39.413826 15.765888 -385.00843 0 1670400 -385.00851 -385.00851 -6.5199771 -10.736104 -4.0284525 -4.7953749 -385.00851 0 1670500 -385.00851 -385.00851 -0.37753367 -0.36775504 -0.37574097 -0.389105 -385.00851 0 1670600 -385.00851 -385.00851 0.22964076 0.036047028 0.35872596 0.2941493 -385.00851 0 1670700 -385.00851 -385.00851 0.014678784 -0.56814907 0.19373526 0.41845016 -385.00851 0 1670800 -385.00851 -385.00851 0.015846015 0.023412135 0.010443371 0.013682538 -385.00851 0 1670900 -385.00851 -385.00851 0.0035180006 0.00032702738 0.013751091 -0.0035241168 -385.00851 0 1671000 -385.00851 -385.00851 -0.00032114349 -8.7287333e-05 0.0023148556 -0.0031909987 -385.00851 0 1671100 -385.00851 -385.00851 -9.4842456e-07 -1.8622973e-06 5.3974059e-07 -1.522717e-06 -385.00851 0 1671182 -385.00851 -385.00851 -3.6713198e-09 -1.0916638e-08 -5.3127353e-10 4.3395257e-10 -385.00851 0 Loop time of 1.00978 on 1 procs for 900 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 = -385.007567387 -385.008512398 -385.008512398 Force two-norm initial, final = 0.308702 1.02358e-11 Force max component initial, final = 0.286895 8.41834e-12 Final line search alpha, max atom move = 1 8.41834e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86422 | 0.86422 | 0.86422 | 0.0 | 85.58 Neigh | 0.022199 | 0.022199 | 0.022199 | 0.0 | 2.20 Comm | 0.029514 | 0.029514 | 0.029514 | 0.0 | 2.92 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.10 Other | | 0.09269 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1671182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671182 -384.97396 -384.97396 119.02571 -209.59315 162.57921 404.09107 -384.97396 0 1671200 -384.97489 -384.97489 11.814474 17.614567 1.6155904 16.213263 -384.97489 0 1671300 -384.97499 -384.97499 5.1882328 2.7301385 14.959876 -2.1253164 -384.97499 0 1671400 -384.97499 -384.97499 0.83136838 0.77193129 0.98115154 0.74102232 -384.97499 0 1671500 -384.97499 -384.97499 0.040342101 -0.059877747 0.074118312 0.10678574 -384.97499 0 1671600 -384.97499 -384.97499 -0.0031433126 0.0024787653 -0.0029787046 -0.0089299984 -384.97499 0 1671700 -384.97499 -384.97499 -9.968083e-05 -0.00011420906 -0.00015940852 -2.5424911e-05 -384.97499 0 1671800 -384.97499 -384.97499 -1.4459313e-06 -1.4429088e-05 -1.4495242e-06 1.1540818e-05 -384.97499 0 1671900 -384.97499 -384.97499 -1.3711962e-08 -2.6516269e-08 9.5812253e-09 -2.4200843e-08 -384.97499 0 1671972 -384.97499 -384.97499 -2.959807e-09 -1.3658574e-08 2.0382598e-09 2.7408929e-09 -384.97499 0 Loop time of 0.950556 on 1 procs for 790 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.973957295 -384.97499309 -384.97499309 Force two-norm initial, final = 0.389786 1.74794e-11 Force max component initial, final = 0.311616 1.05369e-11 Final line search alpha, max atom move = 1 1.05369e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80835 | 0.80835 | 0.80835 | 0.0 | 85.04 Neigh | 0.024665 | 0.024665 | 0.024665 | 0.0 | 2.59 Comm | 0.028029 | 0.028029 | 0.028029 | 0.0 | 2.95 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.10 Other | | 0.08843 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671972 -384.94047 -384.94047 132.52623 -153.14425 146.23588 404.48707 -384.94047 0 1672000 -384.94141 -384.94141 11.800242 15.876035 -8.0775488 27.602239 -384.94141 0 1672100 -384.94148 -384.94148 -0.55941197 -1.0343793 -0.7592163 0.11535969 -384.94148 0 1672200 -384.94148 -384.94148 -0.2546792 -1.2897419 -0.3902082 0.91591254 -384.94148 0 1672300 -384.94148 -384.94148 -0.064371028 -0.17526201 0.023814636 -0.041665706 -384.94148 0 1672400 -384.94148 -384.94148 -0.00057024249 -0.00032996459 -0.0020914267 0.00071066381 -384.94148 0 1672500 -384.94148 -384.94148 0.00048163938 0.00052301544 0.00034451979 0.00057738292 -384.94148 0 1672600 -384.94148 -384.94148 1.2033724e-08 1.6432114e-08 9.9332059e-08 -7.9663002e-08 -384.94148 0 1672700 -384.94148 -384.94148 2.2905805e-08 1.9924545e-08 5.7935779e-08 -9.1429101e-09 -384.94148 0 1672705 -384.94148 -384.94148 -1.1107449e-08 -4.4540538e-08 4.8964176e-09 6.321773e-09 -384.94148 0 Loop time of 0.82102 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 = energy tolerance Energy initial, next-to-last, final = -384.940472001 -384.941480842 -384.941480842 Force two-norm initial, final = 0.369424 3.53889e-11 Force max component initial, final = 0.311956 3.43631e-11 Final line search alpha, max atom move = 1 3.43631e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69701 | 0.69701 | 0.69701 | 0.0 | 84.90 Neigh | 0.025343 | 0.025343 | 0.025343 | 0.0 | 3.09 Comm | 0.02419 | 0.02419 | 0.02419 | 0.0 | 2.95 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.10 Other | | 0.0735 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 1672705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672705 -384.90989 -384.90989 147.85372 -72.77956 126.39278 389.94794 -384.90989 0 1672800 -384.91075 -384.91075 2.8403075 3.7419143 4.3928283 0.38617978 -384.91075 0 1672900 -384.91075 -384.91075 0.36991498 0.47820411 0.16857879 0.46296206 -384.91075 0 1673000 -384.91075 -384.91075 0.15819909 0.17044973 0.27067477 0.033472781 -384.91075 0 1673100 -384.91075 -384.91075 -0.067627053 -0.33444913 0.068663725 0.062904244 -384.91075 0 1673200 -384.91075 -384.91075 -0.0021749036 -0.0013659775 0.020508746 -0.025667479 -384.91075 0 1673300 -384.91075 -384.91075 -0.00051647772 -0.0032359679 -0.00023177638 0.0019183112 -384.91075 0 1673400 -384.91075 -384.91075 0.00027465791 0.00030563032 0.0003781055 0.0001402379 -384.91075 0 1673500 -384.91075 -384.91075 2.1612495e-09 -1.7411701e-09 1.2480838e-08 -4.2559196e-09 -384.91075 0 1673506 -384.91075 -384.91075 6.7262216e-09 -9.9201919e-09 3.6202881e-08 -6.1040239e-09 -384.91075 0 Loop time of 0.894774 on 1 procs for 801 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 = -384.909890682 -384.910746897 -384.910746897 Force two-norm initial, final = 0.336883 4.2772e-11 Force max component initial, final = 0.300785 2.79277e-11 Final line search alpha, max atom move = 1 2.79277e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75635 | 0.75635 | 0.75635 | 0.0 | 84.53 Neigh | 0.030261 | 0.030261 | 0.030261 | 0.0 | 3.38 Comm | 0.02668 | 0.02668 | 0.02668 | 0.0 | 2.98 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.09 Other | | 0.08047 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 51 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 : 1673506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673506 -384.88438 -384.88438 153.90844 2.3172255 104.32623 355.08188 -384.88438 0 1673600 -384.885 -384.885 -10.257502 -6.742777 -12.058292 -11.971437 -384.885 0 1673700 -384.88501 -384.88501 1.6604952 0.13609954 2.4720548 2.3733312 -384.88501 0 1673800 -384.88501 -384.88501 0.41453191 0.31574621 0.80909334 0.11875618 -384.88501 0 1673900 -384.88501 -384.88501 -0.011960755 -0.058308127 -0.008747812 0.031173673 -384.88501 0 1674000 -384.88501 -384.88501 -0.0015859337 0.010958452 0.0066951935 -0.022411446 -384.88501 0 1674100 -384.88501 -384.88501 0.01050181 0.011243594 0.012183064 0.0080787726 -384.88501 0 1674200 -384.88501 -384.88501 0.00032853939 0.00015323793 0.00010611068 0.00072626955 -384.88501 0 1674300 -384.88501 -384.88501 2.4116734e-06 4.7238134e-06 -3.0741635e-08 2.5419484e-06 -384.88501 0 1674306 -384.88501 -384.88501 4.1831739e-07 -8.4834052e-08 4.9078871e-08 1.2907073e-06 -384.88501 0 Loop time of 0.926777 on 1 procs for 800 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 = -384.884379298 -384.885012053 -384.885012053 Force two-norm initial, final = 0.298129 1.87107e-09 Force max component initial, final = 0.273931 9.95691e-10 Final line search alpha, max atom move = 0.5 4.97845e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79176 | 0.79176 | 0.79176 | 0.0 | 85.43 Neigh | 0.022367 | 0.022367 | 0.022367 | 0.0 | 2.41 Comm | 0.02717 | 0.02717 | 0.02717 | 0.0 | 2.93 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.09 Other | | 0.08447 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 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 : 1674306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674306 -384.86566 -384.86566 135.98425 43.163402 76.748735 288.04061 -384.86566 0 1674400 -384.86603 -384.86603 -0.95307039 1.9836581 -1.9145047 -2.9283645 -384.86603 0 1674500 -384.86603 -384.86603 0.75193794 1.1456847 0.72093307 0.38919603 -384.86603 0 1674600 -384.86603 -384.86603 0.17570135 0.34819274 0.22174412 -0.042832803 -384.86603 0 1674628 -384.86603 -384.86603 0.059954027 0.048607362 0.10837355 0.022881175 -384.86603 0 Loop time of 0.37491 on 1 procs for 322 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 = -384.865660504 -384.866034681 -384.866034681 Force two-norm initial, final = 0.240905 0.000119745 Force max component initial, final = 0.222244 8.36314e-05 Final line search alpha, max atom move = 1 8.36314e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30698 | 0.30698 | 0.30698 | 0.0 | 81.88 Neigh | 0.023476 | 0.023476 | 0.023476 | 0.0 | 6.26 Comm | 0.01167 | 0.01167 | 0.01167 | 0.0 | 3.11 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.10 Other | | 0.03237 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 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 : 1674628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674628 -384.8548 -384.8548 92.081596 45.500288 42.835446 187.90905 -384.8548 0 1674700 -384.85493 -384.85493 -1.2025438 -2.4111606 -0.19164378 -1.0048269 -384.85493 0 1674800 -384.85494 -384.85494 -1.1139553 -1.971366 0.22205981 -1.5925596 -384.85494 0 1674900 -384.85494 -384.85494 -0.1844071 0.059630854 -0.3049167 -0.30793545 -384.85494 0 1675000 -384.85494 -384.85494 -0.32353469 -0.68464876 0.53282369 -0.81877899 -384.85494 0 1675100 -384.85494 -384.85494 -0.055533657 -0.11887559 -0.0081674005 -0.039557977 -384.85494 0 1675176 -384.85494 -384.85494 -0.048714104 -0.0049316771 -0.066478532 -0.074732102 -384.85494 0 Loop time of 0.604711 on 1 procs for 548 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 = -384.854800196 -384.854935693 -384.854935693 Force two-norm initial, final = 0.156768 7.84281e-05 Force max component initial, final = 0.145006 5.76691e-05 Final line search alpha, max atom move = 1 5.76691e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52153 | 0.52153 | 0.52153 | 0.0 | 86.24 Neigh | 0.0094576 | 0.0094576 | 0.0094576 | 0.0 | 1.56 Comm | 0.017405 | 0.017405 | 0.017405 | 0.0 | 2.88 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.09 Other | | 0.05566 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675176 -384.8521 -384.8521 33.762736 20.122554 5.682881 75.482772 -384.8521 0 1675200 -384.85212 -384.85212 -9.8364643 -6.7114061 -23.736391 0.93840423 -384.85212 0 1675300 -384.85212 -384.85212 -0.63966095 -1.0640957 0.19718061 -1.0520678 -384.85212 0 1675400 -384.85212 -384.85212 -0.40597501 -0.30063845 -0.95860415 0.041317579 -384.85212 0 1675500 -384.85212 -384.85212 -0.13765458 -0.31309652 0.031153323 -0.13102054 -384.85212 0 1675600 -384.85212 -384.85212 -0.057775372 -0.023521497 -0.062801322 -0.087003297 -384.85212 0 1675700 -384.85212 -384.85212 -0.0071321464 -0.00044795229 -0.01669318 -0.0042553073 -384.85212 0 1675800 -384.85212 -384.85212 -0.0093978293 -0.011789519 0.0034605437 -0.019864512 -384.85212 0 1675900 -384.85212 -384.85212 -0.00017612195 -0.00015556581 -0.00020134981 -0.00017145024 -384.85212 0 1676000 -384.85212 -384.85212 -4.6420702e-07 -4.9672386e-07 -3.6302846e-07 -5.3286875e-07 -384.85212 0 1676100 -384.85212 -384.85212 6.9357397e-10 -2.542455e-09 2.7575573e-10 4.3474212e-09 -384.85212 0 1676103 -384.85212 -384.85212 1.8843307e-08 1.831881e-08 1.1450305e-08 2.6760806e-08 -384.85212 0 Loop time of 1.03331 on 1 procs for 927 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.852104955 -384.852123077 -384.852123077 Force two-norm initial, final = 0.0613562 2.66578e-11 Force max component initial, final = 0.0582542 2.06525e-11 Final line search alpha, max atom move = 1 2.06525e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89881 | 0.89881 | 0.89881 | 0.0 | 86.98 Neigh | 0.0074286 | 0.0074286 | 0.0074286 | 0.0 | 0.72 Comm | 0.02962 | 0.02962 | 0.02962 | 0.0 | 2.87 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.10 Other | | 0.09628 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 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 : 1676103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676103 -384.85741 -384.85741 -28.635816 -9.6990365 -30.135784 -46.072626 -384.85741 0 1676200 -384.85747 -384.85747 -0.42934061 -0.3843863 -0.96288039 0.059244866 -384.85747 0 1676300 -384.85747 -384.85747 -0.061271416 -0.058301453 -0.039556511 -0.085956284 -384.85747 0 1676400 -384.85747 -384.85747 -0.012998048 -0.010123837 -0.0017135182 -0.027156791 -384.85747 0 1676500 -384.85747 -384.85747 -0.015756713 0.0095949383 -0.038771798 -0.018093278 -384.85747 0 1676600 -384.85747 -384.85747 -0.00087947636 -0.001346229 -0.0012188559 -7.334419e-05 -384.85747 0 1676700 -384.85747 -384.85747 -0.00036600037 -0.00026306104 -0.00053815669 -0.00029678338 -384.85747 0 1676800 -384.85747 -384.85747 -0.00018759934 -0.0001745165 4.8275459e-06 -0.00039310907 -384.85747 0 1676900 -384.85747 -384.85747 1.7789621e-07 3.2406248e-07 1.6850724e-07 4.1118896e-08 -384.85747 0 1676972 -384.85747 -384.85747 5.6460262e-08 2.2349334e-08 1.1261244e-07 3.4419014e-08 -384.85747 0 Loop time of 0.965294 on 1 procs for 869 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 = -384.857410758 -384.857471132 -384.857471132 Force two-norm initial, final = 0.052727 9.48397e-11 Force max component initial, final = 0.0355579 8.69103e-11 Final line search alpha, max atom move = 1 8.69103e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84372 | 0.84372 | 0.84372 | 0.0 | 87.41 Neigh | 0.0034101 | 0.0034101 | 0.0034101 | 0.0 | 0.35 Comm | 0.027156 | 0.027156 | 0.027156 | 0.0 | 2.81 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.10 Other | | 0.08989 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 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 : 1676972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676972 -384.87016 -384.87016 -81.433994 -19.392528 -60.530542 -164.37891 -384.87016 0 1677000 -384.87041 -384.87041 -22.087159 -36.445047 -13.329424 -16.487005 -384.87041 0 1677100 -384.87042 -384.87042 -0.5024026 -0.72448243 -1.2560116 0.47328623 -384.87042 0 1677200 -384.87042 -384.87042 -0.6544685 -1.2854286 -0.034859164 -0.6431177 -384.87042 0 1677300 -384.87042 -384.87042 -0.069112682 -0.057282572 -0.071182287 -0.078873188 -384.87042 0 1677400 -384.87042 -384.87042 -0.032341337 -0.037210114 -0.060744826 0.00093092859 -384.87042 0 1677500 -384.87042 -384.87042 -0.0010133165 -0.0011595387 -0.0014442051 -0.00043620569 -384.87042 0 1677600 -384.87042 -384.87042 -0.00027401992 -0.00035523323 -0.00047684722 1.0020677e-05 -384.87042 0 1677700 -384.87042 -384.87042 6.1814565e-07 -6.4320668e-07 -5.9679635e-06 8.4656071e-06 -384.87042 0 1677800 -384.87042 -384.87042 -4.513998e-08 -5.0419236e-08 -8.7727481e-08 2.7267784e-09 -384.87042 0 1677816 -384.87042 -384.87042 -1.9423615e-08 -1.6790444e-08 1.8043312e-08 -5.9523711e-08 -384.87042 0 Loop time of 0.965471 on 1 procs for 844 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 = -384.87016219 -384.870420413 -384.870420413 Force two-norm initial, final = 0.147508 4.98611e-11 Force max component initial, final = 0.12686 4.59373e-11 Final line search alpha, max atom move = 1 4.59373e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83717 | 0.83717 | 0.83717 | 0.0 | 86.71 Neigh | 0.010261 | 0.010261 | 0.010261 | 0.0 | 1.06 Comm | 0.027704 | 0.027704 | 0.027704 | 0.0 | 2.87 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.10 Other | | 0.08924 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677816 -384.88949 -384.88949 -116.50256 3.627307 -85.400854 -267.73414 -384.88949 0 1677900 -384.89002 -384.89002 -0.30729419 -9.9483331 9.4159954 -0.38954492 -384.89002 0 1678000 -384.89003 -384.89003 0.23461026 -0.20870202 0.13908171 0.77345108 -384.89003 0 1678100 -384.89003 -384.89003 0.18165687 0.38270565 -0.26738992 0.42965489 -384.89003 0 1678200 -384.89003 -384.89003 0.24128806 0.42809877 -0.27174233 0.56750773 -384.89003 0 1678300 -384.89003 -384.89003 0.0068874601 0.017687372 -0.010999262 0.01397427 -384.89003 0 1678400 -384.89003 -384.89003 0.0023846777 0.0043978984 -0.0003564274 0.0031125622 -384.89003 0 1678500 -384.89003 -384.89003 0.00035755624 0.00038623562 -4.3437284e-05 0.00072987039 -384.89003 0 1678571 -384.89003 -384.89003 5.8635646e-05 0.00011308975 8.3543709e-05 -2.0726524e-05 -384.89003 0 Loop time of 0.865619 on 1 procs for 755 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 = -384.889485785 -384.890032198 -384.890032198 Force two-norm initial, final = 0.231034 1.50867e-07 Force max component initial, final = 0.206606 8.7255e-08 Final line search alpha, max atom move = 1 8.7255e-08 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74326 | 0.74326 | 0.74326 | 0.0 | 85.87 Neigh | 0.016924 | 0.016924 | 0.016924 | 0.0 | 1.96 Comm | 0.025106 | 0.025106 | 0.025106 | 0.0 | 2.90 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.10 Other | | 0.07934 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 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 : 1678571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678571 -384.91428 -384.91428 -133.38938 55.591258 -107.82319 -347.9362 -384.91428 0 1678600 -384.91504 -384.91504 -8.401078 -7.9631763 3.4541131 -20.694171 -384.91504 0 1678700 -384.9151 -384.9151 -2.6542116 -3.094987 -4.3165884 -0.55105937 -384.9151 0 1678800 -384.9151 -384.9151 -0.13441769 -0.97691169 0.56976261 0.00389601 -384.9151 0 1678900 -384.9151 -384.9151 0.28033566 0.086925458 0.65467414 0.099407379 -384.9151 0 1679000 -384.9151 -384.9151 0.033614478 0.071085504 0.026111793 0.0036461381 -384.9151 0 1679010 -384.9151 -384.9151 0.028467549 0.033786866 0.025962818 0.025652964 -384.9151 0 Loop time of 0.50368 on 1 procs for 439 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 = -384.914276429 -384.915100249 -384.915100249 Force two-norm initial, final = 0.299959 4.30074e-05 Force max component initial, final = 0.26846 2.60627e-05 Final line search alpha, max atom move = 1 2.60627e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4109 | 0.4109 | 0.4109 | 0.0 | 81.58 Neigh | 0.033735 | 0.033735 | 0.033735 | 0.0 | 6.70 Comm | 0.01547 | 0.01547 | 0.01547 | 0.0 | 3.07 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.09 Other | | 0.04303 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679010 -384.943 -384.943 -137.42472 115.39752 -128.71856 -398.95313 -384.943 0 1679100 -384.94405 -384.94405 -3.7694987 0.67341463 -7.6487893 -4.3331215 -384.94405 0 1679200 -384.94406 -384.94406 0.60215477 0.18483913 1.7311213 -0.1094961 -384.94406 0 1679300 -384.94406 -384.94406 0.14470534 0.31794533 0.036028972 0.080141728 -384.94406 0 1679400 -384.94406 -384.94406 -0.0082889091 -0.0087643833 -0.0096862429 -0.006416101 -384.94406 0 1679500 -384.94406 -384.94406 0.00038527951 0.00013321573 0.00091205624 0.00011056655 -384.94406 0 1679600 -384.94406 -384.94406 4.5670871e-07 -3.3971169e-06 2.6945618e-06 2.0726812e-06 -384.94406 0 1679700 -384.94406 -384.94406 9.6419624e-09 4.0916691e-08 -6.1204167e-08 4.9213363e-08 -384.94406 0 1679770 -384.94406 -384.94406 6.0866794e-09 4.447664e-09 -1.5124556e-09 1.532483e-08 -384.94406 0 Loop time of 0.911193 on 1 procs for 760 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 = -384.9430023 -384.944058269 -384.944058269 Force two-norm initial, final = 0.351461 1.28192e-11 Force max component initial, final = 0.307777 1.18238e-11 Final line search alpha, max atom move = 1 1.18238e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76242 | 0.76242 | 0.76242 | 0.0 | 83.67 Neigh | 0.038553 | 0.038553 | 0.038553 | 0.0 | 4.23 Comm | 0.027707 | 0.027707 | 0.027707 | 0.0 | 3.04 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.09 Other | | 0.08149 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 72 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 : 1679770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679770 -384.97347 -384.97347 -130.24859 167.24705 -144.55593 -413.4369 -384.97347 0 1679800 -384.97452 -384.97452 12.585175 8.3820335 11.087341 18.286151 -384.97452 0 1679900 -384.97462 -384.97462 8.6472543 2.8349947 12.734827 10.371942 -384.97462 0 1680000 -384.97462 -384.97462 0.6370066 0.30321315 0.81117785 0.7966288 -384.97462 0 1680100 -384.97462 -384.97462 0.021718353 0.066708049 -0.0031737903 0.0016207988 -384.97462 0 1680200 -384.97462 -384.97462 0.00070987952 0.00078891181 0.016546201 -0.015205474 -384.97462 0 1680300 -384.97462 -384.97462 5.6983509e-05 -7.1609957e-05 9.2891236e-05 0.00014966925 -384.97462 0 1680400 -384.97462 -384.97462 5.1489397e-06 6.2348846e-06 1.5333138e-06 7.6786209e-06 -384.97462 0 1680500 -384.97462 -384.97462 -6.6376146e-07 -7.9485996e-07 -7.6098627e-07 -4.3543816e-07 -384.97462 0 1680600 -384.97462 -384.97462 3.8688263e-09 1.1337709e-09 1.6654641e-09 8.807244e-09 -384.97462 0 1680627 -384.97462 -384.97462 2.6258357e-09 -4.0627864e-10 2.8656559e-09 5.4181299e-09 -384.97462 0 Loop time of 0.978377 on 1 procs for 857 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 = -384.97346825 -384.974624708 -384.974624708 Force two-norm initial, final = 0.376974 5.68313e-12 Force max component initial, final = 0.318896 4.17975e-12 Final line search alpha, max atom move = 1 4.17975e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83751 | 0.83751 | 0.83751 | 0.0 | 85.60 Neigh | 0.023353 | 0.023353 | 0.023353 | 0.0 | 2.39 Comm | 0.02878 | 0.02878 | 0.02878 | 0.0 | 2.94 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.09 Other | | 0.08765 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 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 : 1680627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680627 -385.00244 -385.00244 -111.29378 198.48551 -156.1145 -376.25235 -385.00244 0 1680700 -385.00337 -385.00337 14.333635 16.044079 23.985522 2.9713037 -385.00337 0 1680800 -385.00339 -385.00339 0.011451198 0.37595234 -0.31473537 -0.02686338 -385.00339 0 1680900 -385.00339 -385.00339 -0.45661988 -1.1601547 -1.2312029 1.021498 -385.00339 0 1681000 -385.00339 -385.00339 -0.088296555 -0.095782561 -0.086225116 -0.082881987 -385.00339 0 1681100 -385.00339 -385.00339 -0.0053305878 -0.013763023 -0.01155127 0.0093225297 -385.00339 0 1681200 -385.00339 -385.00339 0.00018321866 0.0013104478 -0.0023493399 0.0015885481 -385.00339 0 1681300 -385.00339 -385.00339 0.00055306318 0.00066599471 0.00079854702 0.00019464781 -385.00339 0 1681400 -385.00339 -385.00339 9.607379e-08 1.2248029e-07 1.084446e-07 5.7296485e-08 -385.00339 0 1681473 -385.00339 -385.00339 -1.6525658e-09 1.2462431e-09 6.1050633e-10 -6.8144469e-09 -385.00339 0 Loop time of 0.990113 on 1 procs for 846 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 = -385.002436288 -385.00338992 -385.00338992 Force two-norm initial, final = 0.362542 7.55861e-12 Force max component initial, final = 0.290165 5.25607e-12 Final line search alpha, max atom move = 1 5.25607e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84411 | 0.84411 | 0.84411 | 0.0 | 85.25 Neigh | 0.026999 | 0.026999 | 0.026999 | 0.0 | 2.73 Comm | 0.028774 | 0.028774 | 0.028774 | 0.0 | 2.91 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.10 Other | | 0.08913 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 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 : 1681473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681473 -385.02539 -385.02539 -72.095739 214.25673 -154.01069 -276.53325 -385.02539 0 1681500 -385.02591 -385.02591 8.4575329 1.7634291 -28.802933 52.412103 -385.02591 0 1681600 -385.02597 -385.02597 2.1184212 1.8368788 0.572817 3.9455677 -385.02597 0 1681700 -385.02597 -385.02597 -0.092931996 0.70459801 -1.1203379 0.13694393 -385.02597 0 1681800 -385.02597 -385.02597 -0.35559917 -0.43089057 -0.10654936 -0.52935757 -385.02597 0 1681900 -385.02597 -385.02597 0.0041185271 -0.015159969 0.0014167527 0.026098797 -385.02597 0 1682000 -385.02597 -385.02597 0.013481482 0.028939074 -0.0086150179 0.02012039 -385.02597 0 1682100 -385.02597 -385.02597 0.002020027 -0.0049426866 0.0097547106 0.0012480571 -385.02597 0 1682200 -385.02597 -385.02597 -1.9786448e-06 -2.5860909e-05 -0.00062376259 0.00064368756 -385.02597 0 1682300 -385.02597 -385.02597 5.8667788e-07 7.7624007e-07 1.2874181e-06 -3.0362455e-07 -385.02597 0 1682346 -385.02597 -385.02597 7.1631165e-09 -1.3336416e-09 1.6485915e-08 6.3370765e-09 -385.02597 0 Loop time of 1.02743 on 1 procs for 873 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.025393642 -385.025967422 -385.025967422 Force two-norm initial, final = 0.303648 1.5373e-11 Force max component initial, final = 0.213232 1.27131e-11 Final line search alpha, max atom move = 1 1.27131e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87649 | 0.87649 | 0.87649 | 0.0 | 85.31 Neigh | 0.027433 | 0.027433 | 0.027433 | 0.0 | 2.67 Comm | 0.029773 | 0.029773 | 0.029773 | 0.0 | 2.90 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.10 Other | | 0.09255 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 1682346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682346 -385.03752 -385.03752 -14.511966 214.58828 -139.20641 -118.91777 -385.03752 0 1682400 -385.03767 -385.03767 -0.85281472 -17.312804 2.3395252 12.414835 -385.03767 0 1682500 -385.03768 -385.03768 -0.0060025964 0.33843856 -0.45079629 0.094349932 -385.03768 0 1682600 -385.03768 -385.03768 -0.33190924 -0.2283586 -0.57085008 -0.19651904 -385.03768 0 1682700 -385.03768 -385.03768 -0.55494805 0.70910202 -1.4927242 -0.88122201 -385.03768 0 1682800 -385.03768 -385.03768 0.02764764 0.025865387 0.027615307 0.029462225 -385.03768 0 1682900 -385.03768 -385.03768 0.00079960043 0.00039274478 0.0007442522 0.0012618043 -385.03768 0 1683000 -385.03768 -385.03768 -0.00075016572 -0.00086316322 -0.00084543713 -0.00054189681 -385.03768 0 1683015 -385.03768 -385.03768 7.9930646e-06 1.8089219e-05 1.437474e-05 -8.4847654e-06 -385.03768 0 Loop time of 0.751357 on 1 procs for 669 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 = -385.037518644 -385.037677418 -385.037677418 Force two-norm initial, final = 0.220513 3.95189e-08 Force max component initial, final = 0.16545 1.39429e-08 Final line search alpha, max atom move = 1 1.39429e-08 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6504 | 0.6504 | 0.6504 | 0.0 | 86.56 Neigh | 0.010839 | 0.010839 | 0.010839 | 0.0 | 1.44 Comm | 0.021361 | 0.021361 | 0.021361 | 0.0 | 2.84 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.10 Other | | 0.06787 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 1683015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683015 -385.03474 -385.03474 56.936119 196.02603 -112.81847 87.600798 -385.03474 0 1683100 -385.03482 -385.03482 6.1816001 2.0289251 4.5461562 11.969719 -385.03482 0 1683200 -385.03482 -385.03482 -0.14839911 -0.88612596 0.54621017 -0.10528154 -385.03482 0 1683300 -385.03482 -385.03482 -0.19638237 -0.6280017 0.27912734 -0.24027275 -385.03482 0 1683400 -385.03482 -385.03482 -0.0026236045 0.028836895 0.035644915 -0.072352623 -385.03482 0 1683500 -385.03482 -385.03482 0.0069817275 0.0053278475 0.0075113247 0.0081060103 -385.03482 0 1683600 -385.03482 -385.03482 0.0002045272 0.00028357758 0.00021491629 0.00011508774 -385.03482 0 1683700 -385.03482 -385.03482 1.1362541e-05 5.0679942e-06 2.7536393e-05 1.4832352e-06 -385.03482 0 1683800 -385.03482 -385.03482 -6.0873791e-08 -8.4637904e-08 -5.1297358e-08 -4.6686112e-08 -385.03482 0 1683849 -385.03482 -385.03482 -4.5624378e-09 5.6115328e-09 4.8313469e-09 -2.4130193e-08 -385.03482 0 Loop time of 0.986558 on 1 procs for 834 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 = -385.034736516 -385.03482071 -385.03482071 Force two-norm initial, final = 0.188722 2.28606e-11 Force max component initial, final = 0.151135 1.86045e-11 Final line search alpha, max atom move = 1 1.86045e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85697 | 0.85697 | 0.85697 | 0.0 | 86.86 Neigh | 0.0097816 | 0.0097816 | 0.0097816 | 0.0 | 0.99 Comm | 0.028025 | 0.028025 | 0.028025 | 0.0 | 2.84 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.10 Other | | 0.09062 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 1683849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683849 -385.01532 -385.01532 127.59659 155.52248 -81.905524 309.1728 -385.01532 0 1683900 -385.0159 -385.0159 -24.559492 -66.420283 -19.143731 11.885538 -385.0159 0 1684000 -385.01592 -385.01592 -1.3324248 -6.2993196 2.5447466 -0.24270151 -385.01592 0 1684100 -385.01592 -385.01592 -0.096534239 -0.62757524 0.98206538 -0.64409286 -385.01592 0 1684200 -385.01592 -385.01592 -0.013852112 -0.021517531 0.0064330237 -0.026471829 -385.01592 0 1684211 -385.01592 -385.01592 0.007617277 0.0069720313 0.0087524048 0.0071273949 -385.01592 0 Loop time of 0.429991 on 1 procs for 362 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 = -385.015324104 -385.015920728 -385.015920728 Force two-norm initial, final = 0.285382 1.29128e-05 Force max component initial, final = 0.238384 6.75036e-06 Final line search alpha, max atom move = 1 6.75036e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35988 | 0.35988 | 0.35988 | 0.0 | 83.70 Neigh | 0.019368 | 0.019368 | 0.019368 | 0.0 | 4.50 Comm | 0.01272 | 0.01272 | 0.01272 | 0.0 | 2.96 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.09 Other | | 0.03752 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 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 : 1684211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684211 -384.98061 -384.98061 181.27861 94.551673 -53.164434 502.44859 -384.98061 0 1684300 -384.98214 -384.98214 -9.8336059 -3.604842 -17.26796 -8.6280153 -384.98214 0 1684400 -384.98215 -384.98215 0.1078606 1.5727089 0.23466518 -1.4837923 -384.98215 0 1684500 -384.98215 -384.98215 0.39250617 0.68202178 0.24467032 0.25082641 -384.98215 0 1684600 -384.98215 -384.98215 -0.0013633017 -0.077364518 0.03217447 0.041100143 -384.98215 0 1684700 -384.98215 -384.98215 -0.015551564 -0.034755942 -0.089151656 0.077252906 -384.98215 0 1684800 -384.98215 -384.98215 -0.0005219851 -0.0025984716 0.0077863123 -0.006753796 -384.98215 0 1684900 -384.98215 -384.98215 9.1363592e-05 -0.00099160036 0.0021489456 -0.00088325441 -384.98215 0 1685000 -384.98215 -384.98215 -4.0985153e-07 -1.673029e-06 1.0571087e-06 -6.1363437e-07 -384.98215 0 1685100 -384.98215 -384.98215 -5.4485349e-08 1.1814938e-07 -9.7809005e-08 -1.8379642e-07 -384.98215 0 1685200 -384.98215 -384.98215 -4.1531737e-09 -1.8357761e-08 -7.4529443e-10 6.6435342e-09 -384.98215 0 1685223 -384.98215 -384.98215 1.0538911e-08 1.1983419e-08 7.1661638e-09 1.2467151e-08 -384.98215 0 Loop time of 1.32353 on 1 procs for 1012 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 = -384.980611644 -384.982147768 -384.982147768 Force two-norm initial, final = 0.41757 1.63395e-11 Force max component initial, final = 0.387462 9.61257e-12 Final line search alpha, max atom move = 1 9.61257e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1573 | 1.1573 | 1.1573 | 0.0 | 87.44 Neigh | 0.023672 | 0.023672 | 0.023672 | 0.0 | 1.79 Comm | 0.034449 | 0.034449 | 0.034449 | 0.0 | 2.60 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.0011423 | 0.0011423 | 0.0011423 | 0.0 | 0.09 Other | | 0.1068 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 1685223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685223 -384.93415 -384.93415 215.6471 26.91821 -28.790249 648.81335 -384.93415 0 1685300 -384.93667 -384.93667 2.431098 11.454292 7.1505175 -11.311516 -384.93667 0 1685400 -384.9367 -384.9367 1.7979023 -1.8749195 5.6800642 1.5885621 -384.9367 0 1685500 -384.93671 -384.93671 -1.048237 -2.0736958 1.5537132 -2.6247284 -384.93671 0 1685600 -384.93671 -384.93671 -1.0197521 -0.65525879 -0.75996763 -1.6440297 -384.93671 0 1685700 -384.93671 -384.93671 0.091187621 0.27956862 -0.060959269 0.054953509 -384.93671 0 1685800 -384.93671 -384.93671 -0.00080369947 -0.0051026214 -0.0023653874 0.0050569104 -384.93671 0 1685900 -384.93671 -384.93671 -0.010394982 -0.0068114894 -0.013524408 -0.010849049 -384.93671 0 1686000 -384.93671 -384.93671 -7.0583557e-05 -0.00010177646 -8.63456e-05 -2.3628609e-05 -384.93671 0 1686086 -384.93671 -384.93671 -1.1053039e-08 -1.9671406e-08 -1.7434602e-08 3.9468909e-09 -384.93671 0 Loop time of 1.07271 on 1 procs for 863 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 = -384.934145614 -384.936706401 -384.936706401 Force two-norm initial, final = 0.530435 6.40668e-11 Force max component initial, final = 0.500424 1.5178e-11 Final line search alpha, max atom move = 1 1.5178e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88801 | 0.88801 | 0.88801 | 0.0 | 82.78 Neigh | 0.038092 | 0.038092 | 0.038092 | 0.0 | 3.55 Comm | 0.054377 | 0.054377 | 0.054377 | 0.0 | 5.07 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.09 Other | | 0.09109 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 1686086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686086 -384.88038 -384.88038 232.08057 -38.78878 -11.637687 746.66816 -384.88038 0 1686100 -384.8833 -384.8833 138.17045 223.0135 15.784773 175.71307 -384.8833 0 1686200 -384.88368 -384.88368 25.579615 20.162263 22.496957 34.079626 -384.88368 0 1686300 -384.88369 -384.88369 -1.4229478 0.47978452 -2.2650956 -2.4835323 -384.88369 0 1686400 -384.88369 -384.88369 0.01828162 -0.24041626 0.15136091 0.14390022 -384.88369 0 1686500 -384.88369 -384.88369 -0.010554821 -0.0062572563 -0.0064499746 -0.018957231 -384.88369 0 1686575 -384.88369 -384.88369 -0.00059294358 -0.002369756 -0.0050853384 0.0056762637 -384.88369 0 Loop time of 0.70744 on 1 procs for 489 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.880382848 -384.883693032 -384.883693032 Force two-norm initial, final = 0.611565 8.13483e-06 Force max component initial, final = 0.57603 4.37811e-06 Final line search alpha, max atom move = 1 4.37811e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58968 | 0.58968 | 0.58968 | 0.0 | 83.35 Neigh | 0.045742 | 0.045742 | 0.045742 | 0.0 | 6.47 Comm | 0.01959 | 0.01959 | 0.01959 | 0.0 | 2.77 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.08 Other | | 0.05176 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686575 -384.82342 -384.82342 226.88614 -98.005985 -3.0255919 781.68999 -384.82342 0 1686600 -384.82678 -384.82678 -7.471304 10.977635 16.281209 -49.672756 -384.82678 0 1686700 -384.82703 -384.82703 -26.254165 -26.546877 -23.032916 -29.182704 -384.82703 0 1686800 -384.82704 -384.82704 -11.248014 -7.7097088 -6.9497654 -19.084567 -384.82704 0 1686900 -384.82704 -384.82704 -2.7284054 -1.2073094 -0.94445256 -6.0334542 -384.82704 0 1687000 -384.82704 -384.82704 0.1022929 0.13814701 0.23623042 -0.067498733 -384.82704 0 1687100 -384.82704 -384.82704 0.026133323 0.1025683 0.026019799 -0.050188132 -384.82704 0 1687200 -384.82704 -384.82704 0.0023691367 0.0028991507 0.009274663 -0.0050664036 -384.82704 0 1687300 -384.82704 -384.82704 0.00055639693 0.00071129347 0.00078029427 0.00017760306 -384.82704 0 1687400 -384.82704 -384.82704 -2.7719444e-06 -3.1259638e-07 -6.3833309e-06 -1.6199058e-06 -384.82704 0 1687475 -384.82704 -384.82704 1.3639981e-09 1.4001434e-08 -1.9708489e-08 9.79905e-09 -384.82704 0 Loop time of 1.28841 on 1 procs for 900 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 = -384.823421225 -384.827040371 -384.827040371 Force two-norm initial, final = 0.644712 2.45732e-11 Force max component initial, final = 0.603192 1.52115e-11 Final line search alpha, max atom move = 1 1.52115e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0481 | 1.0481 | 1.0481 | 0.0 | 81.35 Neigh | 0.10831 | 0.10831 | 0.10831 | 0.0 | 8.41 Comm | 0.036362 | 0.036362 | 0.036362 | 0.0 | 2.82 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.08 Other | | 0.09439 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 186 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687475 -384.76649 -384.76649 216.20726 -140.21822 0.21526416 788.62474 -384.76649 0 1687500 -384.76982 -384.76982 -63.098662 2.8573921 -64.082736 -128.07064 -384.76982 0 1687600 -384.77005 -384.77005 -6.9806614 -10.484698 -2.3069682 -8.1503174 -384.77005 0 1687700 -384.77005 -384.77005 0.79156344 -0.38656545 1.2338444 1.5274114 -384.77005 0 1687800 -384.77005 -384.77005 0.48095473 0.34484199 0.50327407 0.59474813 -384.77005 0 1687900 -384.77006 -384.77006 -0.4022852 -0.33545876 -0.35974715 -0.51164969 -384.77006 0 1688000 -384.77006 -384.77006 -0.074510617 -0.079204244 -0.097336452 -0.046991156 -384.77006 0 1688100 -384.77006 -384.77006 -0.052993229 -0.037228497 -0.051280765 -0.070470425 -384.77006 0 1688200 -384.77006 -384.77006 -0.11307311 -0.40072874 -0.018444743 0.079954165 -384.77006 0 1688300 -384.77006 -384.77006 -0.0027433207 0.0040369844 -0.0077184899 -0.0045484565 -384.77006 0 1688400 -384.77006 -384.77006 -4.0226909e-06 2.3644003e-05 -7.5920547e-05 4.0208472e-05 -384.77006 0 1688500 -384.77006 -384.77006 -1.4866445e-06 2.7986218e-05 -1.3698056e-05 -1.8748096e-05 -384.77006 0 1688587 -384.77006 -384.77006 -1.2293269e-08 -2.6261636e-08 1.7848158e-08 -2.846633e-08 -384.77006 0 Loop time of 1.44116 on 1 procs for 1112 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 = -384.766491706 -384.770055202 -384.770055202 Force two-norm initial, final = 0.654577 8.33009e-11 Force max component initial, final = 0.608691 2.19669e-11 Final line search alpha, max atom move = 1 2.19669e-11 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2053 | 1.2053 | 1.2053 | 0.0 | 83.64 Neigh | 0.049662 | 0.049662 | 0.049662 | 0.0 | 3.45 Comm | 0.063881 | 0.063881 | 0.063881 | 0.0 | 4.43 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.0012188 | 0.0012188 | 0.0012188 | 0.0 | 0.08 Other | | 0.1208 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 85 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688587 -384.7123 -384.7123 204.15976 -155.70058 1.3249575 766.8549 -384.7123 0 1688600 -384.71509 -384.71509 -32.081666 -56.604836 9.0552123 -48.695375 -384.71509 0 1688700 -384.71555 -384.71555 -4.4722791 -5.8790095 -8.4294967 0.8916689 -384.71555 0 1688800 -384.71556 -384.71556 -0.206012 -0.58191715 0.057429714 -0.093548557 -384.71556 0 1688900 -384.71556 -384.71556 -0.025396908 0.0023488956 -0.021073986 -0.057465633 -384.71556 0 1689000 -384.71556 -384.71556 -0.024990821 -0.026710304 -0.017221783 -0.031040376 -384.71556 0 1689100 -384.71556 -384.71556 0.0003199268 -0.00031730856 0.004992619 -0.0037155301 -384.71556 0 1689142 -384.71556 -384.71556 -0.0011582177 -0.0020167364 -7.8870643e-05 -0.0013790459 -384.71556 0 Loop time of 0.719802 on 1 procs for 555 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.712302917 -384.715561933 -384.715561933 Force two-norm initial, final = 0.637861 2.63502e-06 Force max component initial, final = 0.592031 1.55769e-06 Final line search alpha, max atom move = 1 1.55769e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60761 | 0.60761 | 0.60761 | 0.0 | 84.41 Neigh | 0.033929 | 0.033929 | 0.033929 | 0.0 | 4.71 Comm | 0.01991 | 0.01991 | 0.01991 | 0.0 | 2.77 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.08 Other | | 0.05764 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689142 -384.66317 -384.66317 204.85059 -128.35442 12.348778 730.55741 -384.66317 0 1689200 -384.66595 -384.66595 9.6303981 -15.714046 10.70042 33.904821 -384.66595 0 1689300 -384.666 -384.666 0.89287879 5.0549539 0.56102603 -2.9373435 -384.666 0 1689400 -384.666 -384.666 -0.67505513 -0.55508033 -0.60703427 -0.86305079 -384.666 0 1689500 -384.666 -384.666 0.13686763 0.52339227 -0.90039012 0.78760073 -384.666 0 1689600 -384.666 -384.666 -0.025448414 -0.072181665 -0.043336785 0.039173209 -384.666 0 1689700 -384.666 -384.666 0.00069028948 -0.0014148453 0.0062138541 -0.0027281403 -384.666 0 1689800 -384.666 -384.666 -0.0045621132 -0.003019403 -0.0087764349 -0.0018905017 -384.666 0 1689900 -384.666 -384.666 -0.00011992533 -1.5245819e-05 0.00019142195 -0.00053595213 -384.666 0 1689983 -384.666 -384.666 8.9995473e-07 8.3671215e-06 -1.9730403e-05 1.4063146e-05 -384.666 0 Loop time of 0.969309 on 1 procs for 841 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.663173048 -384.666000066 -384.666000066 Force two-norm initial, final = 0.603081 2.22275e-08 Force max component initial, final = 0.564139 1.52393e-08 Final line search alpha, max atom move = 1 1.52393e-08 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83175 | 0.83175 | 0.83175 | 0.0 | 85.81 Neigh | 0.039005 | 0.039005 | 0.039005 | 0.0 | 4.02 Comm | 0.025705 | 0.025705 | 0.025705 | 0.0 | 2.65 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.08 Other | | 0.07191 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 75 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689983 -384.62095 -384.62095 203.65372 -78.339364 22.224057 667.07648 -384.62095 0 1690000 -384.62294 -384.62294 20.209359 -1.1408564 6.2894964 55.479436 -384.62294 0 1690100 -384.62319 -384.62319 -7.2214388 -12.274094 -11.985473 2.5952511 -384.62319 0 1690200 -384.6232 -384.6232 -4.6702283 -6.8475278 -6.8428372 -0.32031987 -384.6232 0 1690300 -384.62321 -384.62321 -2.5904761 -3.3188703 -3.3272494 -1.1253085 -384.62321 0 1690400 -384.62321 -384.62321 0.37676631 0.61091231 0.4604914 0.058895219 -384.62321 0 1690500 -384.62321 -384.62321 0.24341787 0.2066428 0.47598117 0.047629645 -384.62321 0 1690600 -384.62321 -384.62321 0.19172411 0.39331128 0.089530148 0.092330914 -384.62321 0 1690700 -384.62321 -384.62321 -0.069445397 -0.11763973 -0.47943357 0.38873712 -384.62321 0 1690800 -384.62321 -384.62321 -0.027797159 -0.033658 -0.030546139 -0.019187336 -384.62321 0 1690900 -384.62321 -384.62321 0.023578912 0.034221672 0.0042863483 0.032228717 -384.62321 0 1691000 -384.62321 -384.62321 -0.021014337 -0.021294137 -0.011984906 -0.029763967 -384.62321 0 1691100 -384.62321 -384.62321 0.00027118197 -0.00012651257 0.00047607474 0.00046398372 -384.62321 0 1691200 -384.62321 -384.62321 4.7669545e-06 1.9637478e-05 0.00010706208 -0.0001123987 -384.62321 0 1691300 -384.62321 -384.62321 5.7725124e-08 -3.2698563e-07 2.6491033e-07 2.3525067e-07 -384.62321 0 1691358 -384.62321 -384.62321 1.0977768e-08 5.5230902e-08 -2.4179379e-08 1.8817813e-09 -384.62321 0 Loop time of 1.41916 on 1 procs for 1375 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 = -384.620953882 -384.623206694 -384.623206694 Force two-norm initial, final = 0.545251 5.37451e-11 Force max component initial, final = 0.515249 4.26759e-11 Final line search alpha, max atom move = 1 4.26759e-11 Iterations, force evaluations = 1375 2750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2112 | 1.2112 | 1.2112 | 0.0 | 85.35 Neigh | 0.045325 | 0.045325 | 0.045325 | 0.0 | 3.19 Comm | 0.041075 | 0.041075 | 0.041075 | 0.0 | 2.89 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.02 Modify | 0.0012546 | 0.0012546 | 0.0012546 | 0.0 | 0.09 Other | | 0.12 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691358 -384.5864 -384.5864 186.82864 -38.114865 24.84301 573.75776 -384.5864 0 1691400 -384.58799 -384.58799 5.4236124 8.4026991 9.156287 -1.2881487 -384.58799 0 1691500 -384.58805 -384.58805 2.3117254 4.2798315 5.6948627 -3.0395181 -384.58805 0 1691600 -384.58806 -384.58806 3.1597304 4.7455263 4.7909219 -0.05725718 -384.58806 0 1691700 -384.58806 -384.58806 0.53384082 0.86102086 0.83819109 -0.097689497 -384.58806 0 1691800 -384.58806 -384.58806 0.33503295 0.3710483 0.11538219 0.51866837 -384.58806 0 1691900 -384.58806 -384.58806 0.11358381 0.15267839 0.038524916 0.14954812 -384.58806 0 1692000 -384.58806 -384.58806 0.14667025 0.10102332 0.097150778 0.24183665 -384.58806 0 1692100 -384.58806 -384.58806 0.13281228 0.15088835 0.1741167 0.073431809 -384.58806 0 1692200 -384.58806 -384.58806 0.036987236 0.22154157 0.059612999 -0.17019286 -384.58806 0 1692300 -384.58806 -384.58806 0.0018605562 0.0072058344 0.0056576393 -0.0072818052 -384.58806 0 1692400 -384.58806 -384.58806 0.036878878 0.013844923 0.0294957 0.067296011 -384.58806 0 1692500 -384.58806 -384.58806 0.0002440868 0.00024944629 9.3443448e-06 0.00047346976 -384.58806 0 1692600 -384.58806 -384.58806 5.6409263e-07 -1.5801198e-08 1.8147e-06 -1.0662096e-07 -384.58806 0 1692677 -384.58806 -384.58806 5.1632193e-09 1.1950703e-08 -9.1523047e-09 1.269126e-08 -384.58806 0 Loop time of 1.42845 on 1 procs for 1319 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 = -384.58640124 -384.588057968 -384.588057968 Force two-norm initial, final = 0.466068 1.68423e-11 Force max component initial, final = 0.443275 9.80438e-12 Final line search alpha, max atom move = 1 9.80438e-12 Iterations, force evaluations = 1319 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2323 | 1.2323 | 1.2323 | 0.0 | 86.27 Neigh | 0.027259 | 0.027259 | 0.027259 | 0.0 | 1.91 Comm | 0.040788 | 0.040788 | 0.040788 | 0.0 | 2.86 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.02 Modify | 0.0013645 | 0.0013645 | 0.0013645 | 0.0 | 0.10 Other | | 0.1265 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 56 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 : 1692677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692677 -384.55953 -384.55953 149.89784 -30.487084 16.712828 463.46778 -384.55953 0 1692700 -384.56049 -384.56049 -8.6585088 3.8996646 -1.078759 -28.796432 -384.56049 0 1692800 -384.56057 -384.56057 4.2624808 -1.5603714 -1.2251256 15.572939 -384.56057 0 1692900 -384.56057 -384.56057 1.2907379 -0.5221505 -0.40289751 4.7972618 -384.56057 0 1693000 -384.56057 -384.56057 0.26052281 1.7583748 1.889714 -2.8665203 -384.56057 0 1693100 -384.56057 -384.56057 0.11395557 0.083156244 0.19460596 0.064104509 -384.56057 0 1693200 -384.56057 -384.56057 0.04462022 0.032198561 0.024411104 0.077250995 -384.56057 0 1693221 -384.56057 -384.56057 -0.034948343 -0.028939314 -0.043232081 -0.032673635 -384.56057 0 Loop time of 0.714616 on 1 procs for 544 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 = -384.559534017 -384.560573566 -384.560573566 Force two-norm initial, final = 0.375592 5.4738e-05 Force max component initial, final = 0.358152 3.34143e-05 Final line search alpha, max atom move = 1 3.34143e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5396 | 0.5396 | 0.5396 | 0.0 | 75.51 Neigh | 0.092035 | 0.092035 | 0.092035 | 0.0 | 12.88 Comm | 0.024321 | 0.024321 | 0.024321 | 0.0 | 3.40 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.09 Other | | 0.05787 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 158 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693221 -384.5401 -384.5401 104.8594 -37.403451 8.9537846 343.02786 -384.5401 0 1693300 -384.54062 -384.54062 -10.527301 -4.4744337 -5.2232039 -21.884266 -384.54062 0 1693400 -384.54064 -384.54064 -3.3937172 -0.037549392 -0.30565805 -9.8379443 -384.54064 0 1693500 -384.54064 -384.54064 -0.60849927 -0.0929869 -0.16469713 -1.5678138 -384.54064 0 1693600 -384.54064 -384.54064 -0.050933085 -0.16899927 0.18214012 -0.1659401 -384.54064 0 1693700 -384.54064 -384.54064 -0.21791961 -0.28142311 -0.38194216 0.009606448 -384.54064 0 1693800 -384.54064 -384.54064 -0.058234292 -0.07797781 -0.10994346 0.013218396 -384.54064 0 1693900 -384.54064 -384.54064 -0.04929265 -0.03068198 -0.032921175 -0.084274795 -384.54064 0 1693943 -384.54064 -384.54064 -0.018128712 -0.012082954 -0.024033728 -0.018269454 -384.54064 0 Loop time of 0.824263 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 = energy tolerance Energy initial, next-to-last, final = -384.540102649 -384.540638438 -384.540638438 Force two-norm initial, final = 0.277865 3.57393e-05 Force max component initial, final = 0.265126 1.85781e-05 Final line search alpha, max atom move = 1 1.85781e-05 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66681 | 0.66681 | 0.66681 | 0.0 | 80.90 Neigh | 0.061503 | 0.061503 | 0.061503 | 0.0 | 7.46 Comm | 0.026084 | 0.026084 | 0.026084 | 0.0 | 3.16 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.10 Other | | 0.06891 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 124 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693943 -384.5285 -384.5285 60.861064 -33.550819 0.98018802 215.15382 -384.5285 0 1694000 -384.52869 -384.52869 0.15583004 4.8436491 3.0068458 -7.3830049 -384.52869 0 1694100 -384.52869 -384.52869 6.9208442 10.425013 10.275856 0.061663582 -384.52869 0 1694200 -384.5287 -384.5287 2.529858 3.3074757 3.2660944 1.0160037 -384.5287 0 1694300 -384.5287 -384.5287 0.092320981 -0.058925355 -0.14306564 0.47895394 -384.5287 0 1694400 -384.5287 -384.5287 -0.15943399 -0.14973861 0.044674632 -0.37323799 -384.5287 0 1694500 -384.5287 -384.5287 -0.013358318 -0.017165161 -0.026355279 0.0034454867 -384.5287 0 1694575 -384.5287 -384.5287 0.014465779 0.034323163 0.01063312 -0.001558945 -384.5287 0 Loop time of 0.689778 on 1 procs for 632 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 = -384.528497448 -384.528697858 -384.528697858 Force two-norm initial, final = 0.174357 3.49724e-05 Force max component initial, final = 0.166313 2.65348e-05 Final line search alpha, max atom move = 1 2.65348e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56443 | 0.56443 | 0.56443 | 0.0 | 81.83 Neigh | 0.045813 | 0.045813 | 0.045813 | 0.0 | 6.64 Comm | 0.021185 | 0.021185 | 0.021185 | 0.0 | 3.07 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.09 Other | | 0.0576 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 98 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694575 -384.52534 -384.52534 32.208397 3.5133953 -0.87991805 93.991714 -384.52534 0 1694600 -384.52536 -384.52536 2.8536988 -6.2806129 3.291148 11.550561 -384.52536 0 1694700 -384.52537 -384.52537 -0.54231127 -0.48750258 -0.80914798 -0.33028325 -384.52537 0 1694800 -384.52537 -384.52537 0.20485903 0.1398736 0.1813413 0.2933622 -384.52537 0 1694900 -384.52537 -384.52537 0.057420838 0.033466317 0.10729155 0.031504649 -384.52537 0 1695000 -384.52537 -384.52537 0.023603696 0.041065269 0.062120144 -0.032374324 -384.52537 0 1695100 -384.52537 -384.52537 0.054869517 0.041550642 0.10311835 0.019939556 -384.52537 0 1695200 -384.52537 -384.52537 0.12588954 0.083384498 0.084814653 0.20946948 -384.52537 0 1695300 -384.52537 -384.52537 -0.011153052 -0.052707183 0.0019815923 0.017266434 -384.52537 0 1695400 -384.52537 -384.52537 0.0028963014 0.0035913846 0.0023841676 0.0027133521 -384.52537 0 1695500 -384.52537 -384.52537 5.4726463e-06 9.0993934e-06 7.9723181e-06 -6.5377252e-07 -384.52537 0 1695600 -384.52537 -384.52537 -2.0824143e-08 4.8839194e-08 -1.3659173e-07 2.5280109e-08 -384.52537 0 1695700 -384.52537 -384.52537 2.9876356e-08 6.15693e-08 -1.100782e-08 3.9067589e-08 -384.52537 0 1695741 -384.52537 -384.52537 -4.6321992e-09 -2.0916848e-08 -1.1015099e-08 1.8035349e-08 -384.52537 0 Loop time of 1.14937 on 1 procs for 1166 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 = -384.525335553 -384.525368908 -384.525368908 Force two-norm initial, final = 0.0745007 2.31059e-11 Force max component initial, final = 0.0726612 1.61706e-11 Final line search alpha, max atom move = 1 1.61706e-11 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0035 | 1.0035 | 1.0035 | 0.0 | 87.31 Neigh | 0.010324 | 0.010324 | 0.010324 | 0.0 | 0.90 Comm | 0.032568 | 0.032568 | 0.032568 | 0.0 | 2.83 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.09 Other | | 0.1017 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695741 -384.53076 -384.53076 7.3446943 49.617488 -1.9491736 -25.634231 -384.53076 0 1695800 -384.53078 -384.53078 1.3339945 0.24399952 0.83841321 2.9195707 -384.53078 0 1695900 -384.53078 -384.53078 -0.27398623 -0.83303389 0.21248683 -0.20141164 -384.53078 0 1696000 -384.53078 -384.53078 -0.0065564283 0.0026207774 0.0032654599 -0.025555522 -384.53078 0 1696100 -384.53078 -384.53078 -0.00052592658 -0.0095648827 0.0073769463 0.00061015661 -384.53078 0 1696200 -384.53078 -384.53078 7.0359759e-07 3.6248995e-06 5.2864211e-06 -6.8005278e-06 -384.53078 0 1696300 -384.53078 -384.53078 -9.7048106e-09 -2.4697277e-08 -5.6706614e-08 5.2289459e-08 -384.53078 0 1696395 -384.53078 -384.53078 -1.6153575e-09 2.84795e-09 1.25097e-08 -2.0203723e-08 -384.53078 0 Loop time of 0.655404 on 1 procs for 654 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 = -384.530761523 -384.530782548 -384.530782548 Force two-norm initial, final = 0.0464154 2.72516e-11 Force max component initial, final = 0.0383588 1.56196e-11 Final line search alpha, max atom move = 1 1.56196e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57372 | 0.57372 | 0.57372 | 0.0 | 87.54 Neigh | 0.0036252 | 0.0036252 | 0.0036252 | 0.0 | 0.55 Comm | 0.019093 | 0.019093 | 0.019093 | 0.0 | 2.91 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.10 Other | | 0.05821 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 1696395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696395 -384.54422 -384.54422 -36.170607 65.278732 -5.1555405 -168.63501 -384.54422 0 1696400 -384.54435 -384.54435 -0.77539366 66.967245 45.175741 -114.46917 -384.54435 0 1696500 -384.5444 -384.5444 3.500467 0.92891261 0.59412887 8.9783594 -384.5444 0 1696600 -384.5444 -384.5444 1.092086 -0.2707901 -0.34239577 3.889444 -384.5444 0 1696700 -384.5444 -384.5444 -0.31714934 -0.30663724 -0.29720352 -0.34760726 -384.5444 0 1696800 -384.5444 -384.5444 0.29499088 0.12601534 0.56898606 0.18997123 -384.5444 0 1696900 -384.5444 -384.5444 -0.023869503 -0.036590304 -0.026471275 -0.0085469309 -384.5444 0 1697000 -384.5444 -384.5444 -0.045722005 -0.075582018 -0.054796394 -0.0067876015 -384.5444 0 1697100 -384.5444 -384.5444 -0.019609461 -0.036953843 -0.023651171 0.0017766308 -384.5444 0 1697200 -384.5444 -384.5444 -0.0002999103 -0.00032361419 -0.00026990075 -0.00030621594 -384.5444 0 1697300 -384.5444 -384.5444 -1.4355014e-05 -3.9127908e-06 -2.7940115e-05 -1.1212137e-05 -384.5444 0 1697336 -384.5444 -384.5444 -1.0418588e-06 -1.0079369e-06 -7.6457887e-07 -1.3530606e-06 -384.5444 0 Loop time of 0.990138 on 1 procs for 941 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 = -384.54422185 -384.544404652 -384.544404652 Force two-norm initial, final = 0.147563 1.45606e-09 Force max component initial, final = 0.13037 1.04608e-09 Final line search alpha, max atom move = 1 1.04608e-09 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85468 | 0.85468 | 0.85468 | 0.0 | 86.32 Neigh | 0.018255 | 0.018255 | 0.018255 | 0.0 | 1.84 Comm | 0.028578 | 0.028578 | 0.028578 | 0.0 | 2.89 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.02 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.10 Other | | 0.08743 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 1697336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697336 -384.565 -384.565 -94.467768 46.893566 -11.818788 -318.47808 -384.565 0 1697400 -384.56555 -384.56555 7.893736 0.45505969 28.091541 -4.8653923 -384.56555 0 1697500 -384.56556 -384.56556 -3.4457527 -0.77264749 -0.15616774 -9.4084429 -384.56556 0 1697600 -384.56556 -384.56556 -0.52129816 -0.071330552 0.14545922 -1.6380232 -384.56556 0 1697700 -384.56556 -384.56556 -0.92954411 -1.3592353 -1.0734616 -0.35593544 -384.56556 0 1697800 -384.56556 -384.56556 -0.06237894 0.12334781 0.026532436 -0.33701707 -384.56556 0 1697900 -384.56556 -384.56556 0.01267631 0.032787418 -0.13474239 0.1399839 -384.56556 0 1698000 -384.56556 -384.56556 -0.13331706 -0.080192997 -0.1465729 -0.17318527 -384.56556 0 1698100 -384.56556 -384.56556 0.031207552 0.019423463 0.025350627 0.048848567 -384.56556 0 1698200 -384.56556 -384.56556 0.058578293 0.039447215 0.10675107 0.029536598 -384.56556 0 1698300 -384.56556 -384.56556 0.039425305 0.054306762 0.030769887 0.033199267 -384.56556 0 1698400 -384.56556 -384.56556 0.0040804913 -0.011849057 -0.02525801 0.049348541 -384.56556 0 1698500 -384.56556 -384.56556 -0.00041194908 -0.0010188607 0.00045039123 -0.00066737778 -384.56556 0 1698600 -384.56556 -384.56556 9.464599e-06 1.132003e-05 1.846655e-05 -1.3927838e-06 -384.56556 0 1698700 -384.56556 -384.56556 -6.3157126e-08 1.603009e-07 1.3696681e-07 -4.8673908e-07 -384.56556 0 1698800 -384.56556 -384.56556 9.0992512e-09 3.0161413e-08 4.235923e-09 -7.0995822e-09 -384.56556 0 1698868 -384.56556 -384.56556 4.8011313e-09 -2.421051e-09 1.3096867e-08 3.7275784e-09 -384.56556 0 Loop time of 1.64481 on 1 procs for 1532 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 = -384.565000329 -384.565564376 -384.565564376 Force two-norm initial, final = 0.26093 1.19195e-11 Force max component initial, final = 0.246199 1.01233e-11 Final line search alpha, max atom move = 1 1.01233e-11 Iterations, force evaluations = 1532 3064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4131 | 1.4131 | 1.4131 | 0.0 | 85.91 Neigh | 0.035042 | 0.035042 | 0.035042 | 0.0 | 2.13 Comm | 0.047477 | 0.047477 | 0.047477 | 0.0 | 2.89 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.02 Modify | 0.0015419 | 0.0015419 | 0.0015419 | 0.0 | 0.09 Other | | 0.1473 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 64 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 : 1698868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698868 -384.59307 -384.59307 -158.52904 20.67875 -24.312707 -471.95316 -384.59307 0 1698900 -384.5941 -384.5941 -47.141634 -51.157363 -37.047917 -53.219622 -384.5941 0 1699000 -384.59419 -384.59419 -14.914922 -24.193464 -23.135504 2.5842036 -384.59419 0 1699100 -384.5942 -384.5942 -7.533137 -10.904224 -10.746921 -0.94826565 -384.5942 0 1699200 -384.5942 -384.5942 -1.7405131 -2.2530343 -2.192423 -0.77608218 -384.5942 0 1699300 -384.5942 -384.5942 0.1859386 0.014513508 -0.063693244 0.60699553 -384.5942 0 1699400 -384.5942 -384.5942 -0.18546698 0.034820236 -0.8908759 0.29965473 -384.5942 0 1699500 -384.5942 -384.5942 -0.018532134 -0.0095662002 -0.022943615 -0.023086587 -384.5942 0 1699600 -384.5942 -384.5942 -2.455197e-05 -0.0010542971 0.00070135496 0.00027928624 -384.5942 0 1699700 -384.5942 -384.5942 -5.9457372e-05 -3.25316e-05 -2.280518e-05 -0.00012303534 -384.5942 0 1699800 -384.5942 -384.5942 -8.8554572e-10 1.9967379e-09 1.3487915e-08 -1.814129e-08 -384.5942 0 1699842 -384.5942 -384.5942 -6.9724399e-09 -1.2712896e-08 4.6804874e-09 -1.2884911e-08 -384.5942 0 Loop time of 1.09462 on 1 procs for 974 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 = -384.593071438 -384.594204262 -384.594204262 Force two-norm initial, final = 0.381405 1.88502e-11 Force max component initial, final = 0.364796 9.96009e-12 Final line search alpha, max atom move = 1 9.96009e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88683 | 0.88683 | 0.88683 | 0.0 | 81.02 Neigh | 0.079947 | 0.079947 | 0.079947 | 0.0 | 7.30 Comm | 0.034208 | 0.034208 | 0.034208 | 0.0 | 3.13 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.09 Other | | 0.09247 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 172 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699842 -384.62908 -384.62908 -202.87794 23.134568 -30.885281 -600.88311 -384.62908 0 1699900 -384.63085 -384.63085 8.6044304 23.347887 36.712378 -34.246974 -384.63085 0 1700000 -384.63094 -384.63094 11.675106 17.961116 18.304213 -1.24001 -384.63094 0 1700100 -384.63095 -384.63095 3.9047225 6.3710372 6.4620884 -1.1189582 -384.63095 0 1700200 -384.63096 -384.63096 -0.69983479 -0.85540258 -0.85893198 -0.3851698 -384.63096 0 1700300 -384.63096 -384.63096 0.0076746869 0.13594901 -0.021890403 -0.091034545 -384.63096 0 1700400 -384.63096 -384.63096 -0.24020059 -0.22286281 -0.35008048 -0.14765848 -384.63096 0 1700500 -384.63096 -384.63096 -0.088882955 -0.1006507 -0.15308701 -0.012911156 -384.63096 0 1700535 -384.63096 -384.63096 0.037656447 0.1029975 -0.021548454 0.031520293 -384.63096 0 Loop time of 0.867435 on 1 procs for 693 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 = -384.629079663 -384.630955552 -384.630955552 Force two-norm initial, final = 0.484705 9.79122e-05 Force max component initial, final = 0.464364 7.95692e-05 Final line search alpha, max atom move = 1 7.95692e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64217 | 0.64217 | 0.64217 | 0.0 | 74.03 Neigh | 0.12549 | 0.12549 | 0.12549 | 0.0 | 14.47 Comm | 0.03094 | 0.03094 | 0.03094 | 0.0 | 3.57 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.08 Other | | 0.06802 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 275 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700535 -384.67355 -384.67355 -222.63442 57.780085 -27.987112 -697.69623 -384.67355 0 1700600 -384.67605 -384.67605 18.121012 7.8321449 -22.717059 69.24795 -384.67605 0 1700700 -384.67608 -384.67608 -0.22884698 0.16393672 0.21567971 -1.0661574 -384.67608 0 1700800 -384.67608 -384.67608 -0.19926395 -0.19696565 -0.071074104 -0.32975211 -384.67608 0 1700900 -384.67608 -384.67608 0.020268492 0.053898974 -0.0051993991 0.012105902 -384.67608 0 1701000 -384.67608 -384.67608 -0.015722081 -0.020669676 -0.020320628 -0.0061759404 -384.67608 0 1701100 -384.67608 -384.67608 -0.00076838692 -0.00062581477 -0.00060281231 -0.0010765337 -384.67608 0 1701194 -384.67608 -384.67608 -4.4620105e-05 -3.5827392e-05 -7.0223121e-05 -2.7809801e-05 -384.67608 0 Loop time of 0.704151 on 1 procs for 659 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 = -384.673546605 -384.67608342 -384.67608342 Force two-norm initial, final = 0.564265 7.06864e-08 Force max component initial, final = 0.539035 5.42388e-08 Final line search alpha, max atom move = 1 5.42388e-08 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59041 | 0.59041 | 0.59041 | 0.0 | 83.85 Neigh | 0.030799 | 0.030799 | 0.030799 | 0.0 | 4.37 Comm | 0.021232 | 0.021232 | 0.021232 | 0.0 | 3.02 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.09 Other | | 0.06095 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701194 -384.72561 -384.72561 -226.75096 98.457401 -18.166793 -760.54348 -384.72561 0 1701200 -384.72782 -384.72782 98.400909 98.866433 35.019754 161.31654 -384.72782 0 1701300 -384.72873 -384.72873 15.546977 23.802748 13.794606 9.0435765 -384.72873 0 1701400 -384.72874 -384.72874 0.5223001 0.77306823 3.7896046 -2.9957725 -384.72874 0 1701500 -384.72874 -384.72874 -0.49520984 -0.76439294 0.56173449 -1.2829711 -384.72874 0 1701600 -384.72874 -384.72874 -0.17596101 -0.057112529 -0.29139714 -0.17937336 -384.72874 0 1701700 -384.72874 -384.72874 -0.071916521 -0.13015797 -0.019087295 -0.0665043 -384.72874 0 1701800 -384.72874 -384.72874 -0.045092449 -0.074204314 0.0010003046 -0.062073339 -384.72874 0 1701897 -384.72874 -384.72874 0.0067216133 -0.057984012 0.047787233 0.030361619 -384.72874 0 Loop time of 0.767048 on 1 procs for 703 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.725608313 -384.72874112 -384.72874112 Force two-norm initial, final = 0.61892 9.29259e-05 Force max component initial, final = 0.587429 4.47646e-05 Final line search alpha, max atom move = 1 4.47646e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62763 | 0.62763 | 0.62763 | 0.0 | 81.82 Neigh | 0.049211 | 0.049211 | 0.049211 | 0.0 | 6.42 Comm | 0.023886 | 0.023886 | 0.023886 | 0.0 | 3.11 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.09 Other | | 0.06548 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 97 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701897 -384.78351 -384.78351 -228.13335 114.95419 -10.230765 -789.12347 -384.78351 0 1701900 -384.78411 -384.78411 117.35137 -461.74304 -67.549071 881.34623 -384.78411 0 1702000 -384.78698 -384.78698 1.9739476 1.8958134 -6.4620597 10.488089 -384.78698 0 1702100 -384.78702 -384.78702 0.62358368 -0.036307574 0.82247228 1.0845863 -384.78702 0 1702200 -384.78702 -384.78702 1.1511946 0.2059554 1.9318557 1.3157726 -384.78702 0 1702300 -384.78702 -384.78702 0.84736431 0.73970184 0.035214149 1.767177 -384.78702 0 1702400 -384.78702 -384.78702 0.16196783 0.26047112 0.24714102 -0.021708644 -384.78702 0 1702500 -384.78702 -384.78702 0.15581083 -0.0031421334 0.38238046 0.08819417 -384.78702 0 1702600 -384.78702 -384.78702 0.020354753 -0.010359857 0.026329591 0.045094525 -384.78702 0 1702700 -384.78702 -384.78702 0.0047398213 -0.0092823374 0.0029188307 0.020582971 -384.78702 0 1702800 -384.78702 -384.78702 2.122938e-05 1.4111497e-05 4.0408429e-05 9.168213e-06 -384.78702 0 1702900 -384.78702 -384.78702 3.578813e-07 1.0115732e-06 -6.7379748e-10 6.2744485e-08 -384.78702 0 1703000 -384.78702 -384.78702 7.9952474e-08 -9.4180438e-08 3.346783e-07 -6.4043637e-10 -384.78702 0 1703061 -384.78702 -384.78702 -3.0774632e-09 -3.6424067e-09 -1.1684142e-08 6.0941592e-09 -384.78702 0 Loop time of 1.24821 on 1 procs for 1164 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 = -384.783513966 -384.787019929 -384.787019929 Force two-norm initial, final = 0.6452 1.09943e-11 Force max component initial, final = 0.609327 9.0196e-12 Final line search alpha, max atom move = 1 9.0196e-12 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0348 | 1.0348 | 1.0348 | 0.0 | 82.91 Neigh | 0.064337 | 0.064337 | 0.064337 | 0.0 | 5.15 Comm | 0.038771 | 0.038771 | 0.038771 | 0.0 | 3.11 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 0.09 Other | | 0.1089 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 126 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703061 -384.84467 -384.84467 -232.00451 100.90262 -9.2745348 -787.64162 -384.84467 0 1703100 -384.84817 -384.84817 28.535332 -4.3208524 53.57412 36.352727 -384.84817 0 1703200 -384.84838 -384.84838 -0.41435417 0.20897893 -0.50529701 -0.94674444 -384.84838 0 1703300 -384.84839 -384.84839 -0.41404598 -1.0338171 -0.42702626 0.21870545 -384.84839 0 1703400 -384.84839 -384.84839 -0.2659071 -0.22505332 -0.17093334 -0.40173463 -384.84839 0 1703500 -384.84839 -384.84839 0.040614377 0.047683719 -0.0087365076 0.08289592 -384.84839 0 1703600 -384.84839 -384.84839 0.085099582 0.040023085 0.0079756347 0.20730003 -384.84839 0 1703700 -384.84839 -384.84839 0.019496964 -0.0068064526 0.028143969 0.037153376 -384.84839 0 1703800 -384.84839 -384.84839 0.002033251 0.0077058115 0.0022853775 -0.0038914361 -384.84839 0 1703900 -384.84839 -384.84839 0.002747383 0.0040628522 -0.0027067352 0.0068860319 -384.84839 0 1704000 -384.84839 -384.84839 0.00015273597 0.00012135451 0.00017958452 0.00015726889 -384.84839 0 1704100 -384.84839 -384.84839 5.2710468e-06 8.9258828e-06 1.2428156e-05 -5.5408983e-06 -384.84839 0 1704200 -384.84839 -384.84839 2.7052451e-08 1.6384518e-08 2.1870932e-08 4.2901902e-08 -384.84839 0 1704300 -384.84839 -384.84839 8.0897063e-10 3.7340978e-09 6.0352425e-09 -7.3424285e-09 -384.84839 0 1704323 -384.84839 -384.84839 1.0190339e-09 2.0650844e-09 9.0913017e-10 8.2887029e-11 -384.84839 0 Loop time of 1.28687 on 1 procs for 1262 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.844670064 -384.84838595 -384.84838595 Force two-norm initial, final = 0.644293 1.86613e-12 Force max component initial, final = 0.608014 1.59332e-12 Final line search alpha, max atom move = 1 1.59332e-12 Iterations, force evaluations = 1262 2524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0948 | 1.0948 | 1.0948 | 0.0 | 85.07 Neigh | 0.039115 | 0.039115 | 0.039115 | 0.0 | 3.04 Comm | 0.038187 | 0.038187 | 0.038187 | 0.0 | 2.97 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.02 Modify | 0.0011859 | 0.0011859 | 0.0011859 | 0.0 | 0.09 Other | | 0.1134 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704323 -384.90611 -384.90611 -238.37105 64.222358 -12.26136 -767.07414 -384.90611 0 1704400 -384.9097 -384.9097 14.042703 32.841155 -29.963081 39.250034 -384.9097 0 1704500 -384.90974 -384.90974 -0.63592166 -0.74305985 -0.82488807 -0.33981706 -384.90974 0 1704600 -384.90974 -384.90974 0.54854368 -0.063650659 1.004732 0.70454972 -384.90974 0 1704700 -384.90974 -384.90974 0.04688464 -0.58792201 0.32713132 0.40144461 -384.90974 0 1704800 -384.90974 -384.90974 -0.016051978 0.097340134 -0.016266399 -0.12922967 -384.90974 0 1704900 -384.90974 -384.90974 -0.053234569 -0.083475739 -0.0460193 -0.030208669 -384.90974 0 1705000 -384.90974 -384.90974 -0.00069745589 0.00016645577 -0.0024778032 0.00021897971 -384.90974 0 1705100 -384.90974 -384.90974 1.045032e-07 5.0079682e-06 -1.8218637e-06 -2.8725949e-06 -384.90974 0 1705200 -384.90974 -384.90974 1.6152502e-09 4.2867171e-09 -3.057529e-08 3.1134324e-08 -384.90974 0 1705244 -384.90974 -384.90974 6.096987e-10 1.6768518e-09 -4.2516346e-10 5.7740781e-10 -384.90974 0 Loop time of 0.97661 on 1 procs for 921 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 = -384.906107751 -384.909744272 -384.909744272 Force two-norm initial, final = 0.625758 3.52817e-12 Force max component initial, final = 0.591976 1.29343e-12 Final line search alpha, max atom move = 1 1.29343e-12 Iterations, force evaluations = 921 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8253 | 0.8253 | 0.8253 | 0.0 | 84.51 Neigh | 0.03542 | 0.03542 | 0.03542 | 0.0 | 3.63 Comm | 0.028937 | 0.028937 | 0.028937 | 0.0 | 2.96 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.10 Other | | 0.0858 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705244 -384.96401 -384.96401 -232.52014 20.140375 -6.5460038 -711.15479 -384.96401 0 1705300 -384.96707 -384.96707 -22.777655 -91.544437 19.197366 4.0141072 -384.96707 0 1705400 -384.96718 -384.96718 -2.8348473 1.341818 -9.7240604 -0.12229944 -384.96718 0 1705500 -384.96718 -384.96718 -0.32459732 -0.48441763 0.36971402 -0.85908835 -384.96718 0 1705600 -384.96718 -384.96718 0.022294112 -0.015438243 0.010911212 0.071409368 -384.96718 0 1705700 -384.96718 -384.96718 -0.1610493 -0.10377196 -0.16936025 -0.21001569 -384.96718 0 1705800 -384.96718 -384.96718 0.026864166 0.039990784 0.014219834 0.02638188 -384.96718 0 1705900 -384.96718 -384.96718 0.00034469063 0.00063378139 -3.3759519e-06 0.00040366645 -384.96718 0 1705949 -384.96718 -384.96718 -4.3737776e-05 -4.0143971e-05 -5.1071709e-05 -3.9997649e-05 -384.96718 0 Loop time of 0.779871 on 1 procs for 705 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 = -384.964006605 -384.967176552 -384.967176552 Force two-norm initial, final = 0.57887 1.81057e-07 Force max component initial, final = 0.548671 4.12467e-08 Final line search alpha, max atom move = 1 4.12467e-08 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65203 | 0.65203 | 0.65203 | 0.0 | 83.61 Neigh | 0.034267 | 0.034267 | 0.034267 | 0.0 | 4.39 Comm | 0.023674 | 0.023674 | 0.023674 | 0.0 | 3.04 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.10 Other | | 0.06903 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705949 -385.01376 -385.01376 -202.42172 -27.040966 11.895238 -592.11943 -385.01376 0 1706000 -385.01595 -385.01595 -53.19237 -73.864008 -82.754872 -2.9582287 -385.01595 0 1706100 -385.01602 -385.01602 0.43903604 0.86217052 3.5838086 -3.1288711 -385.01602 0 1706200 -385.01602 -385.01602 0.57195425 0.11345696 0.9973046 0.60510119 -385.01602 0 1706300 -385.01602 -385.01602 0.20580491 0.11584844 0.29547729 0.20608901 -385.01602 0 1706400 -385.01602 -385.01602 -0.055869245 -0.23792209 -0.13942616 0.20974052 -385.01602 0 1706500 -385.01602 -385.01602 0.0070350679 -0.13065697 -0.060540276 0.21230245 -385.01602 0 1706600 -385.01602 -385.01602 0.065044819 0.1465607 -0.040180262 0.088754024 -385.01602 0 1706700 -385.01602 -385.01602 -0.0018156801 0.0082277432 -0.034871256 0.021196472 -385.01602 0 1706800 -385.01602 -385.01602 0.021888684 0.020546844 0.027088017 0.018031191 -385.01602 0 1706900 -385.01602 -385.01602 9.1307324e-05 -0.00019243367 -2.8525354e-05 0.000494881 -385.01602 0 1707000 -385.01602 -385.01602 0.0001561217 0.0012590553 -0.0012241044 0.00043341424 -385.01602 0 1707100 -385.01602 -385.01602 2.4995273e-06 2.8164445e-06 2.3705997e-06 2.3115377e-06 -385.01602 0 1707107 -385.01602 -385.01602 -3.652495e-08 -1.3401018e-08 -1.9914626e-08 -7.6259206e-08 -385.01602 0 Loop time of 1.20887 on 1 procs for 1158 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 = -385.013756885 -385.01601645 -385.01601645 Force two-norm initial, final = 0.482726 1.56217e-10 Force max component initial, final = 0.456716 5.88322e-11 Final line search alpha, max atom move = 1 5.88322e-11 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0311 | 1.0311 | 1.0311 | 0.0 | 85.30 Neigh | 0.033195 | 0.033195 | 0.033195 | 0.0 | 2.75 Comm | 0.03541 | 0.03541 | 0.03541 | 0.0 | 2.93 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.02 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.09 Other | | 0.1078 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707107 -385.05049 -385.05049 -151.391 -77.552545 42.015564 -418.63602 -385.05049 0 1707200 -385.05165 -385.05165 -1.2565224 -1.3357959 2.3644029 -4.7981744 -385.05165 0 1707300 -385.05166 -385.05166 -0.016979653 0.11183186 -0.045474165 -0.11729666 -385.05166 0 1707400 -385.05166 -385.05166 0.011568788 -0.16033915 0.30996099 -0.11491547 -385.05166 0 1707500 -385.05166 -385.05166 0.026897301 0.017602195 0.058616761 0.0044729456 -385.05166 0 1707600 -385.05166 -385.05166 8.6362842e-06 3.9686249e-05 3.3155643e-05 -4.6933039e-05 -385.05166 0 1707625 -385.05166 -385.05166 -0.001333669 -0.00089678391 -0.0013496665 -0.0017545566 -385.05166 0 Loop time of 0.572332 on 1 procs for 518 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 = -385.050491504 -385.051661845 -385.051661845 Force two-norm initial, final = 0.348496 1.84903e-06 Force max component initial, final = 0.322837 1.35323e-06 Final line search alpha, max atom move = 1 1.35323e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47141 | 0.47141 | 0.47141 | 0.0 | 82.37 Neigh | 0.03288 | 0.03288 | 0.03288 | 0.0 | 5.74 Comm | 0.01763 | 0.01763 | 0.01763 | 0.0 | 3.08 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.10 Other | | 0.04976 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707625 -385.07065 -385.07065 -82.289939 -125.05135 80.776304 -202.59477 -385.07065 0 1707700 -385.07098 -385.07098 0.19157333 -1.9330598 1.1900046 1.3177751 -385.07098 0 1707800 -385.07098 -385.07098 -0.33057292 -0.123912 -0.53819405 -0.32961272 -385.07098 0 1707900 -385.07098 -385.07098 0.047328059 -0.045201549 0.14134488 0.045840849 -385.07098 0 1708000 -385.07098 -385.07098 -0.0070971329 -0.010457079 -0.0095648073 -0.001269512 -385.07098 0 1708100 -385.07098 -385.07098 0.00018233643 -0.00091978809 0.0009877027 0.00047909467 -385.07098 0 1708146 -385.07098 -385.07098 -0.00024934523 -0.00036192771 -0.00028101405 -0.00010509392 -385.07098 0 Loop time of 0.584774 on 1 procs for 521 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 = -385.070654978 -385.070982077 -385.070982077 Force two-norm initial, final = 0.202821 3.88389e-07 Force max component initial, final = 0.156209 2.79062e-07 Final line search alpha, max atom move = 1 2.79062e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49632 | 0.49632 | 0.49632 | 0.0 | 84.87 Neigh | 0.018372 | 0.018372 | 0.018372 | 0.0 | 3.14 Comm | 0.01718 | 0.01718 | 0.01718 | 0.0 | 2.94 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.18 Other | | 0.05175 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 1708146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708146 -385.07336 -385.07336 -9.578646 -165.81013 119.6491 17.425084 -385.07336 0 1708200 -385.0734 -385.0734 0.23078436 -0.025414165 -1.0823394 1.8001066 -385.0734 0 1708300 -385.0734 -385.0734 -0.019498258 0.44373899 -0.12176759 -0.38046617 -385.0734 0 1708400 -385.0734 -385.0734 0.020651495 0.13153043 -0.029715906 -0.039860041 -385.0734 0 1708500 -385.0734 -385.0734 -0.093095149 -0.11073963 -0.079539954 -0.089005862 -385.0734 0 1708600 -385.0734 -385.0734 3.8943259e-05 -8.5890442e-06 0.00014288076 -1.7461941e-05 -385.0734 0 1708700 -385.0734 -385.0734 3.9501054e-05 0.00013098094 3.5825788e-07 -1.2836035e-05 -385.0734 0 1708800 -385.0734 -385.0734 1.7451035e-07 1.7068394e-07 1.2342078e-07 2.2942633e-07 -385.0734 0 1708851 -385.0734 -385.0734 -5.0253574e-08 -6.3125803e-08 -4.6841568e-08 -4.0793351e-08 -385.0734 0 Loop time of 1.23448 on 1 procs for 705 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 = -385.073361562 -385.07340476 -385.07340476 Force two-norm initial, final = 0.159064 6.84738e-11 Force max component initial, final = 0.127836 4.86773e-11 Final line search alpha, max atom move = 1 4.86773e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0748 | 1.0748 | 1.0748 | 0.0 | 87.07 Neigh | 0.0058289 | 0.0058289 | 0.0058289 | 0.0 | 0.47 Comm | 0.038461 | 0.038461 | 0.038461 | 0.0 | 3.12 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.06 Other | | 0.1144 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1708851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708851 -385.06076 -385.06076 52.554706 -196.42359 150.86029 203.22742 -385.06076 0 1708900 -385.06102 -385.06102 -1.0826197 2.283791 1.094893 -6.626543 -385.06102 0 1709000 -385.06103 -385.06103 -0.94866918 -0.22464719 -1.0142279 -1.6071324 -385.06103 0 1709100 -385.06103 -385.06103 -0.45774298 -0.098462765 -0.80183168 -0.47293449 -385.06103 0 1709200 -385.06103 -385.06103 -0.073109995 -0.23155987 0.005255588 0.0069742917 -385.06103 0 1709300 -385.06103 -385.06103 -0.029509575 -0.006931956 -0.065953165 -0.015643605 -385.06103 0 1709400 -385.06103 -385.06103 -0.02069928 -0.07980359 0.061624763 -0.043919013 -385.06103 0 1709500 -385.06103 -385.06103 0.040034002 0.034542494 0.056252069 0.029307442 -385.06103 0 1709600 -385.06103 -385.06103 0.0012617315 0.017623179 -0.018396666 0.0045586819 -385.06103 0 1709700 -385.06103 -385.06103 0.0018039962 0.0020335441 0.0020287383 0.0013497062 -385.06103 0 1709800 -385.06103 -385.06103 0.00010221775 3.389085e-05 7.9912776e-05 0.00019284964 -385.06103 0 1709900 -385.06103 -385.06103 1.1710255e-05 0.00010047363 -5.6739306e-05 -8.6035592e-06 -385.06103 0 1709987 -385.06103 -385.06103 1.1849088e-08 -2.1564756e-09 3.1349913e-09 3.4568749e-08 -385.06103 0 Loop time of 1.90524 on 1 procs for 1136 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 = -385.060762756 -385.061028515 -385.061028515 Force two-norm initial, final = 0.252104 3.15486e-11 Force max component initial, final = 0.156681 2.66487e-11 Final line search alpha, max atom move = 1 2.66487e-11 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.606 | 1.606 | 1.606 | 0.0 | 84.29 Neigh | 0.057374 | 0.057374 | 0.057374 | 0.0 | 3.01 Comm | 0.035381 | 0.035381 | 0.035381 | 0.0 | 1.86 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.0011346 | 0.0011346 | 0.0011346 | 0.0 | 0.06 Other | | 0.2051 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 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 : 1709987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709987 -385.03691 -385.03691 90.610131 -219.66941 167.37325 324.12655 -385.03691 0 1710000 -385.03747 -385.03747 16.965556 13.466747 13.657661 23.772259 -385.03747 0 1710100 -385.03757 -385.03757 1.3727921 4.8522196 -23.669814 22.935971 -385.03757 0 1710200 -385.03757 -385.03757 -0.42643701 -0.21725597 -0.85068424 -0.21137082 -385.03757 0 1710300 -385.03757 -385.03757 -0.52959172 -0.69940183 -0.72912336 -0.16024996 -385.03757 0 1710338 -385.03757 -385.03757 -0.018744198 -0.017735499 -0.029069879 -0.0094272168 -385.03757 0 Loop time of 0.375109 on 1 procs for 351 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 = -385.036905695 -385.037571646 -385.037571646 Force two-norm initial, final = 0.339335 3.61065e-05 Force max component initial, final = 0.249902 2.24111e-05 Final line search alpha, max atom move = 1 2.24111e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31226 | 0.31226 | 0.31226 | 0.0 | 83.24 Neigh | 0.018467 | 0.018467 | 0.018467 | 0.0 | 4.92 Comm | 0.011364 | 0.011364 | 0.011364 | 0.0 | 3.03 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.09 Other | | 0.03258 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 1710338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710338 -385.00623 -385.00623 106.67232 -230.13315 168.94672 381.20338 -385.00623 0 1710400 -385.00714 -385.00714 9.5139518 8.5277061 8.2808177 11.733331 -385.00714 0 1710500 -385.00716 -385.00716 -0.11358161 -0.18068885 -0.25217585 0.092119887 -385.00716 0 1710600 -385.00716 -385.00716 -0.12346339 -0.068462207 -0.29612507 -0.0058028792 -385.00716 0 1710700 -385.00716 -385.00716 -0.10922497 -0.079666048 -0.10442243 -0.14358643 -385.00716 0 1710800 -385.00716 -385.00716 -0.00030903192 0.0017873178 -0.00074942749 -0.0019649861 -385.00716 0 1710900 -385.00716 -385.00716 -4.3739394e-06 -4.9864728e-05 2.8576569e-05 8.1663415e-06 -385.00716 0 1711000 -385.00716 -385.00716 -2.1203021e-06 -1.2922438e-06 -3.3791467e-06 -1.6895159e-06 -385.00716 0 1711100 -385.00716 -385.00716 -1.3975286e-08 2.278191e-08 -4.0656469e-08 -2.4051297e-08 -385.00716 0 1711160 -385.00716 -385.00716 -7.2608763e-09 -7.5662004e-09 -4.4233734e-09 -9.793055e-09 -385.00716 0 Loop time of 1.22925 on 1 procs for 822 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 = -385.006226073 -385.007159955 -385.007159955 Force two-norm initial, final = 0.382197 1.24347e-11 Force max component initial, final = 0.293937 7.55018e-12 Final line search alpha, max atom move = 1 7.55018e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0798 | 1.0798 | 1.0798 | 0.0 | 87.84 Neigh | 0.020674 | 0.020674 | 0.020674 | 0.0 | 1.68 Comm | 0.026206 | 0.026206 | 0.026206 | 0.0 | 2.13 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.07 Other | | 0.1015 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1711160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711160 -385.03783 -385.03783 -99.306988 -10.793964 56.03211 -343.15911 -385.03783 0 1711200 -385.03864 -385.03864 -2.4572798 -1.0107209 6.1474919 -12.50861 -385.03864 0 1711300 -385.03866 -385.03866 0.84757166 -1.6908769 0.99377072 3.2398211 -385.03866 0 1711400 -385.03866 -385.03866 -1.6567282 -1.4319428 -1.4312698 -2.106972 -385.03866 0 1711500 -385.03866 -385.03866 -0.018260195 -0.039311479 -0.022103552 0.0066344444 -385.03866 0 1711600 -385.03866 -385.03866 -0.00039518219 0.0013456183 -0.0015323579 -0.00099880699 -385.03866 0 1711700 -385.03866 -385.03866 2.9512682e-06 -1.4282427e-05 -3.3107682e-05 5.6243913e-05 -385.03866 0 1711800 -385.03866 -385.03866 -6.4444836e-07 -6.8627607e-06 7.9662346e-06 -3.036819e-06 -385.03866 0 1711900 -385.03866 -385.03866 -5.1816457e-08 -7.3960487e-08 2.74189e-07 -3.5567789e-07 -385.03866 0 1711998 -385.03866 -385.03866 1.8740944e-08 1.1988219e-08 3.2963962e-08 1.1270652e-08 -385.03866 0 Loop time of 1.31779 on 1 procs for 838 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 = -385.037833132 -385.038659724 -385.038659724 Force two-norm initial, final = 0.286073 3.70141e-11 Force max component initial, final = 0.264629 2.54145e-11 Final line search alpha, max atom move = 1 2.54145e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0744 | 1.0744 | 1.0744 | 0.0 | 81.53 Neigh | 0.039465 | 0.039465 | 0.039465 | 0.0 | 2.99 Comm | 0.038614 | 0.038614 | 0.038614 | 0.0 | 2.93 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.07 Other | | 0.1643 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 1711998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711998 -385.00659 -385.00659 106.99194 -220.63951 180.22604 361.38929 -385.00659 0 1712000 -385.00669 -385.00669 18.382894 65.256173 44.705547 -54.81304 -385.00669 0 1712100 -385.00747 -385.00747 -5.0534501 -7.5639202 -12.013247 4.4168166 -385.00747 0 1712200 -385.00747 -385.00747 -0.37380832 -1.22228 0.82128756 -0.72043252 -385.00747 0 1712300 -385.00747 -385.00747 0.014343612 0.12320154 -0.11006591 0.029895198 -385.00747 0 1712400 -385.00747 -385.00747 0.0060553635 0.0047162652 0.01250818 0.00094164543 -385.00747 0 1712500 -385.00747 -385.00747 3.3924911e-06 -2.5861363e-05 3.6321555e-05 -2.8271902e-07 -385.00747 0 1712600 -385.00747 -385.00747 1.5074124e-07 -3.6194598e-08 2.4673548e-07 2.4168283e-07 -385.00747 0 1712650 -385.00747 -385.00747 -7.2620826e-09 -1.2238843e-08 2.3377726e-09 -1.1885177e-08 -385.00747 0 Loop time of 0.926203 on 1 procs for 652 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 = -385.006593438 -385.007472108 -385.007472108 Force two-norm initial, final = 0.369778 1.67142e-11 Force max component initial, final = 0.278663 9.44088e-12 Final line search alpha, max atom move = 1 9.44088e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78411 | 0.78411 | 0.78411 | 0.0 | 84.66 Neigh | 0.050934 | 0.050934 | 0.050934 | 0.0 | 5.50 Comm | 0.022507 | 0.022507 | 0.022507 | 0.0 | 2.43 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.07 Other | | 0.06782 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 99 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712650 -384.9747 -384.9747 121.63753 -162.37443 161.25323 366.0338 -384.9747 0 1712700 -384.97555 -384.97555 21.869088 48.803841 9.361267 7.4421554 -384.97555 0 1712800 -384.97557 -384.97557 0.047466836 -0.41750761 -0.74021455 1.3001227 -384.97557 0 1712900 -384.97557 -384.97557 -0.12643376 -0.06259236 -0.35287507 0.036166142 -384.97557 0 1713000 -384.97557 -384.97557 -0.0042298635 -0.016992274 -0.052469673 0.056772356 -384.97557 0 1713100 -384.97557 -384.97557 0.055996474 0.052809469 0.10183118 0.013348774 -384.97557 0 1713200 -384.97557 -384.97557 -0.0029824907 -0.013237253 -0.0030146494 0.0073044304 -384.97557 0 1713300 -384.97557 -384.97557 -0.0005022653 0.00081717745 -0.0010021659 -0.0013218074 -384.97557 0 1713382 -384.97557 -384.97557 5.5824268e-07 8.1727395e-07 5.7896402e-07 2.7849009e-07 -384.97557 0 Loop time of 0.945791 on 1 procs for 732 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 = -384.974703776 -384.975567046 -384.975567046 Force two-norm initial, final = 0.348612 1.79146e-08 Force max component initial, final = 0.282273 3.68664e-09 Final line search alpha, max atom move = 1 3.68664e-09 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80357 | 0.80357 | 0.80357 | 0.0 | 84.96 Neigh | 0.020424 | 0.020424 | 0.020424 | 0.0 | 2.16 Comm | 0.022066 | 0.022066 | 0.022066 | 0.0 | 2.33 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.08 Other | | 0.09884 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 1713382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713382 -384.94501 -384.94501 140.68213 -78.808553 137.95829 362.89665 -384.94501 0 1713400 -384.94572 -384.94572 2.1939367 -20.516821 14.971776 12.126855 -384.94572 0 1713500 -384.94579 -384.94579 1.060564 2.0885532 0.97685236 0.11628646 -384.94579 0 1713600 -384.94579 -384.94579 1.3479969 2.203986 0.11865657 1.7213481 -384.94579 0 1713700 -384.94579 -384.94579 0.48409906 0.23183565 1.0020961 0.21836539 -384.94579 0 1713800 -384.94579 -384.94579 -0.24494958 -0.41116504 -0.18645378 -0.13722992 -384.94579 0 1713900 -384.94579 -384.94579 0.023993891 0.0024126885 -0.010827337 0.080396321 -384.94579 0 1714000 -384.94579 -384.94579 -0.0079236307 -0.0044596786 -0.0010431735 -0.01826804 -384.94579 0 1714100 -384.94579 -384.94579 -2.4497459e-05 -0.00029767834 -0.00015921624 0.00038340221 -384.94579 0 1714200 -384.94579 -384.94579 -5.7237054e-06 -7.9421476e-06 -4.254038e-06 -4.9749308e-06 -384.94579 0 1714290 -384.94579 -384.94579 3.9942018e-09 -7.5410636e-09 1.5811231e-08 3.7124381e-09 -384.94579 0 Loop time of 1.41273 on 1 procs for 908 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.945009031 -384.945791049 -384.945791049 Force two-norm initial, final = 0.320611 1.6613e-11 Force max component initial, final = 0.279886 1.21955e-11 Final line search alpha, max atom move = 1 1.21955e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2386 | 1.2386 | 1.2386 | 0.0 | 87.68 Neigh | 0.01646 | 0.01646 | 0.01646 | 0.0 | 1.17 Comm | 0.026953 | 0.026953 | 0.026953 | 0.0 | 1.91 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.07 Other | | 0.1295 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 1714290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714290 -384.91989 -384.91989 146.20874 0.74499203 109.90938 327.97184 -384.91989 0 1714300 -384.92037 -384.92037 25.638039 -37.161306 56.478984 57.596439 -384.92037 0 1714400 -384.92047 -384.92047 6.2127822 12.29447 8.3201265 -1.9762501 -384.92047 0 1714500 -384.92047 -384.92047 1.6107735 3.4006358 2.6130473 -1.1813626 -384.92047 0 1714600 -384.92047 -384.92047 1.5120629 0.65533396 1.0424426 2.8384121 -384.92047 0 1714700 -384.92047 -384.92047 -0.45034925 -0.20164894 -0.79428044 -0.35511835 -384.92047 0 1714800 -384.92047 -384.92047 -0.024125666 -0.053981093 0.025308383 -0.043704287 -384.92047 0 1714900 -384.92047 -384.92047 -0.076287125 -0.12551857 0.028867064 -0.13220987 -384.92047 0 1715000 -384.92047 -384.92047 -0.0084037431 -0.0390589 0.0072384266 0.0066092439 -384.92047 0 1715100 -384.92047 -384.92047 -0.0070692301 0.0019033376 -0.0031759234 -0.019935105 -384.92047 0 1715200 -384.92047 -384.92047 -0.00033001268 -0.00088634399 -0.0022633425 0.0021596484 -384.92047 0 1715241 -384.92047 -384.92047 5.1756008e-05 5.5980999e-05 -2.9839471e-06 0.00010227097 -384.92047 0 Loop time of 1.62818 on 1 procs for 951 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 = -384.919889642 -384.920471109 -384.920471109 Force two-norm initial, final = 0.27887 2.73437e-07 Force max component initial, final = 0.252987 7.88861e-08 Final line search alpha, max atom move = 1 7.88861e-08 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3291 | 1.3291 | 1.3291 | 0.0 | 81.63 Neigh | 0.083432 | 0.083432 | 0.083432 | 0.0 | 5.12 Comm | 0.039261 | 0.039261 | 0.039261 | 0.0 | 2.41 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.06 Other | | 0.1752 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 Neighbor list builds = 78 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 : 1715241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715241 -384.90119 -384.90119 130.86737 46.627821 79.190624 266.78367 -384.90119 0 1715300 -384.90151 -384.90151 -20.636937 -18.761855 -27.852782 -15.296173 -384.90151 0 1715400 -384.90152 -384.90152 0.024108108 -0.43699129 0.47842906 0.030886559 -384.90152 0 1715500 -384.90152 -384.90152 0.041881389 0.048379546 0.038468575 0.038796045 -384.90152 0 1715600 -384.90152 -384.90152 0.00015886759 0.013737287 -0.015706773 0.0024460886 -384.90152 0 1715643 -384.90152 -384.90152 -0.00017419365 0.0015816803 0.0017999426 -0.0039042039 -384.90152 0 Loop time of 0.418826 on 1 procs for 402 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 = -384.90118564 -384.901518256 -384.901518256 Force two-norm initial, final = 0.225586 3.63518e-06 Force max component initial, final = 0.205818 3.01198e-06 Final line search alpha, max atom move = 1 3.01198e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35554 | 0.35554 | 0.35554 | 0.0 | 84.89 Neigh | 0.01362 | 0.01362 | 0.01362 | 0.0 | 3.25 Comm | 0.012432 | 0.012432 | 0.012432 | 0.0 | 2.97 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.10 Other | | 0.03677 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 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 : 1715643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715643 -384.89019 -384.89019 91.932741 49.252991 43.585775 182.95946 -384.89019 0 1715700 -384.89031 -384.89031 -2.2614914 -4.0292741 -1.8421316 -0.9130684 -384.89031 0 1715800 -384.89032 -384.89032 -0.01139413 2.3845598 0.29980372 -2.7185459 -384.89032 0 1715900 -384.89032 -384.89032 0.11309327 0.2640335 0.073002048 0.0022442579 -384.89032 0 1716000 -384.89032 -384.89032 0.033258471 0.058425732 0.043038775 -0.0016890945 -384.89032 0 1716100 -384.89032 -384.89032 -0.015188631 -0.02404505 0.0050464918 -0.026567334 -384.89032 0 1716200 -384.89032 -384.89032 5.8766384e-05 -0.0014704974 0.0012102235 0.00043657309 -384.89032 0 1716252 -384.89032 -384.89032 0.00034455352 0.00032310969 0.00069099256 1.95583e-05 -384.89032 0 Loop time of 0.976966 on 1 procs for 609 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.890191321 -384.89031577 -384.89031577 Force two-norm initial, final = 0.153811 5.919e-07 Force max component initial, final = 0.141167 5.33215e-07 Final line search alpha, max atom move = 1 5.33215e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85773 | 0.85773 | 0.85773 | 0.0 | 87.80 Neigh | 0.022314 | 0.022314 | 0.022314 | 0.0 | 2.28 Comm | 0.01997 | 0.01997 | 0.01997 | 0.0 | 2.04 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.07 Other | | 0.07617 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716252 -384.88747 -384.88747 30.231722 19.884893 1.615783 69.19449 -384.88747 0 1716300 -384.88748 -384.88748 1.7297186 -4.4377034 3.2535988 6.3732604 -384.88748 0 1716400 -384.88748 -384.88748 -2.1505929 -3.8762339 -0.98768716 -1.5878576 -384.88748 0 1716500 -384.88748 -384.88748 0.011883086 -0.012046641 -0.0017795235 0.049475422 -384.88748 0 1716600 -384.88748 -384.88748 -0.00011748891 0.00052484574 0.0013620174 -0.0022393299 -384.88748 0 1716700 -384.88748 -384.88748 -1.9135536e-07 -2.1417981e-07 -2.6462146e-07 -9.5264833e-08 -384.88748 0 1716800 -384.88748 -384.88748 4.0427127e-09 -1.1142447e-09 5.9522e-09 7.2901829e-09 -384.88748 0 1716802 -384.88748 -384.88748 1.5626703e-08 7.1750445e-08 2.3347577e-08 -4.8217913e-08 -384.88748 0 Loop time of 0.605228 on 1 procs for 550 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 = -384.887467069 -384.887482768 -384.887482768 Force two-norm initial, final = 0.0565124 7.05828e-11 Force max component initial, final = 0.0533933 5.53667e-11 Final line search alpha, max atom move = 1 5.53667e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52248 | 0.52248 | 0.52248 | 0.0 | 86.33 Neigh | 0.0025876 | 0.0025876 | 0.0025876 | 0.0 | 0.43 Comm | 0.015459 | 0.015459 | 0.015459 | 0.0 | 2.55 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.09 Other | | 0.06407 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 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 : 1716802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716802 -384.89278 -384.89278 -32.719678 -13.046573 -37.518537 -47.593925 -384.89278 0 1716900 -384.89284 -384.89284 -1.2445653 -1.4075382 -0.79991161 -1.5262461 -384.89284 0 1717000 -384.89284 -384.89284 -0.093875254 -0.13192277 -0.041492798 -0.10821019 -384.89284 0 1717100 -384.89284 -384.89284 -0.1380567 -0.20944372 -0.2277272 0.023000798 -384.89284 0 1717200 -384.89284 -384.89284 -0.0005513696 -0.00078817639 -0.00059234793 -0.00027358449 -384.89284 0 1717300 -384.89284 -384.89284 -4.0910471e-08 -1.6724892e-08 -3.4480425e-08 -7.1526094e-08 -384.89284 0 1717384 -384.89284 -384.89284 2.277968e-09 4.2223508e-09 2.1161901e-09 4.9536292e-10 -384.89284 0 Loop time of 1.01791 on 1 procs for 582 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.8927791 -384.892840688 -384.892840688 Force two-norm initial, final = 0.0563049 5.84178e-12 Force max component initial, final = 0.0367266 3.25814e-12 Final line search alpha, max atom move = 1 3.25814e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87603 | 0.87603 | 0.87603 | 0.0 | 86.06 Neigh | 0.005969 | 0.005969 | 0.005969 | 0.0 | 0.59 Comm | 0.017904 | 0.017904 | 0.017904 | 0.0 | 1.76 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.06 Other | | 0.1173 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 1717384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717384 -384.90533 -384.90533 -87.111047 -22.350142 -72.34441 -166.63859 -384.90533 0 1717400 -384.90556 -384.90556 -7.7999179 -7.3411528 -9.6324605 -6.4261405 -384.90556 0 1717500 -384.90558 -384.90558 -0.13285154 1.1424955 0.55317325 -2.0942234 -384.90558 0 1717600 -384.90558 -384.90558 0.51846881 1.0629702 0.35152631 0.14090991 -384.90558 0 1717700 -384.90558 -384.90558 0.049020997 0.15328277 -0.11372997 0.1075102 -384.90558 0 1717800 -384.90558 -384.90558 0.058519536 0.12310197 0.17667133 -0.12421469 -384.90558 0 1717900 -384.90558 -384.90558 -0.0020683741 0.00084018048 -2.6682408e-05 -0.0070186204 -384.90558 0 1718000 -384.90558 -384.90558 -0.00014289176 -0.00031719697 -0.00020118506 8.9706732e-05 -384.90558 0 1718100 -384.90558 -384.90558 -1.3667128e-06 -4.4857834e-07 -2.3470779e-06 -1.3044821e-06 -384.90558 0 1718200 -384.90558 -384.90558 7.2452604e-10 1.0763684e-09 4.6343532e-09 -3.5371435e-09 -384.90558 0 1718248 -384.90558 -384.90558 3.7160268e-10 4.8255458e-10 8.746233e-10 -2.4236983e-10 -384.90558 0 Loop time of 1.75986 on 1 procs for 864 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.905333489 -384.905583858 -384.905583858 Force two-norm initial, final = 0.152096 1.5401e-12 Force max component initial, final = 0.128584 6.74832e-13 Final line search alpha, max atom move = 1 6.74832e-13 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5222 | 1.5222 | 1.5222 | 0.0 | 86.50 Neigh | 0.043254 | 0.043254 | 0.043254 | 0.0 | 2.46 Comm | 0.030322 | 0.030322 | 0.030322 | 0.0 | 1.72 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.06 Other | | 0.1629 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718248 -384.92404 -384.92404 -123.10791 4.1203563 -102.40816 -271.03591 -384.92404 0 1718300 -384.92455 -384.92455 16.325915 -6.3723045 24.301881 31.048169 -384.92455 0 1718400 -384.92456 -384.92456 -0.11662735 -0.81258684 0.099123115 0.36358166 -384.92456 0 1718500 -384.92456 -384.92456 0.089194035 -0.4392427 -0.02306816 0.72989297 -384.92456 0 1718600 -384.92456 -384.92456 0.18966423 0.14006106 0.15433784 0.2745938 -384.92456 0 1718700 -384.92456 -384.92456 0.0079152219 0.02120751 0.030456636 -0.027918481 -384.92456 0 1718800 -384.92456 -384.92456 -0.0027051887 0.018756426 -0.0036374614 -0.023234531 -384.92456 0 1718900 -384.92456 -384.92456 0.00029916527 -0.0001805791 0.00050992798 0.00056814694 -384.92456 0 1719000 -384.92456 -384.92456 -1.0863986e-05 0.00011975125 6.5965254e-05 -0.00021830846 -384.92456 0 1719100 -384.92456 -384.92456 8.0553447e-09 1.5126132e-08 9.0575772e-09 -1.7674787e-11 -384.92456 0 1719149 -384.92456 -384.92456 1.3022167e-09 5.2103359e-10 5.4678581e-09 -2.0822416e-09 -384.92456 0 Loop time of 1.05135 on 1 procs for 901 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.924036475 -384.924563668 -384.924563668 Force two-norm initial, final = 0.236764 6.32654e-12 Force max component initial, final = 0.209122 4.21832e-12 Final line search alpha, max atom move = 1 4.21832e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90249 | 0.90249 | 0.90249 | 0.0 | 85.84 Neigh | 0.019974 | 0.019974 | 0.019974 | 0.0 | 1.90 Comm | 0.029989 | 0.029989 | 0.029989 | 0.0 | 2.85 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.09 Other | | 0.09773 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 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 : 1719149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719149 -384.94769 -384.94769 -139.33989 60.986263 -128.36211 -350.64382 -384.94769 0 1719200 -384.9485 -384.9485 6.2270808 7.5553066 12.176642 -1.0507063 -384.9485 0 1719300 -384.94851 -384.94851 2.4317707 3.1859473 -4.4460313 8.5553961 -384.94851 0 1719400 -384.94852 -384.94852 0.1811607 1.0175589 0.55143771 -1.0255145 -384.94852 0 1719500 -384.94852 -384.94852 0.06297927 0.13052951 0.018649677 0.039758624 -384.94852 0 1719600 -384.94852 -384.94852 0.011439902 -0.00072272933 0.046830088 -0.011787653 -384.94852 0 1719700 -384.94852 -384.94852 0.00033785191 -0.004017755 0.00053568822 0.0044956225 -384.94852 0 1719800 -384.94852 -384.94852 -0.00034323003 -0.00018552183 -0.00041182768 -0.00043234058 -384.94852 0 1719900 -384.94852 -384.94852 1.1212321e-06 1.1728734e-06 1.0823507e-06 1.1084723e-06 -384.94852 0 1719925 -384.94852 -384.94852 1.7903234e-07 2.2370034e-07 6.7852875e-08 2.4554381e-07 -384.94852 0 Loop time of 1.86258 on 1 procs for 776 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 = -384.947687669 -384.948518654 -384.948518654 Force two-norm initial, final = 0.306412 2.62558e-10 Force max component initial, final = 0.270509 1.8944e-10 Final line search alpha, max atom move = 1 1.8944e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.618 | 1.618 | 1.618 | 0.0 | 86.87 Neigh | 0.037268 | 0.037268 | 0.037268 | 0.0 | 2.00 Comm | 0.039257 | 0.039257 | 0.039257 | 0.0 | 2.11 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.05 Other | | 0.1669 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 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 : 1719925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719925 -384.97477 -384.97477 -142.18694 125.2458 -153.19232 -398.6143 -384.97477 0 1720000 -384.9758 -384.9758 -6.714511 -6.4835742 -9.0516736 -4.6082851 -384.9758 0 1720100 -384.97581 -384.97581 -0.095468904 -0.32217305 -0.1511173 0.18688364 -384.97581 0 1720200 -384.97581 -384.97581 -0.016796579 0.17637275 0.1349154 -0.36167788 -384.97581 0 1720300 -384.97581 -384.97581 -0.0025402264 0.0078703249 0.00076108509 -0.016252089 -384.97581 0 1720400 -384.97581 -384.97581 -6.0486215e-07 -0.00016303893 -0.0018370887 0.0019983131 -384.97581 0 1720500 -384.97581 -384.97581 -3.9207929e-07 -5.289118e-05 2.6953597e-05 2.4761345e-05 -384.97581 0 1720600 -384.97581 -384.97581 -2.98529e-08 -8.3573747e-08 -1.9192409e-07 1.8593914e-07 -384.97581 0 1720700 -384.97581 -384.97581 2.4007966e-08 1.4619234e-08 3.5873106e-08 2.1531558e-08 -384.97581 0 1720707 -384.97581 -384.97581 -1.9264251e-08 -2.402009e-08 -1.1701814e-08 -2.2070848e-08 -384.97581 0 Loop time of 1.76375 on 1 procs for 782 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 = -384.974768557 -384.975810216 -384.975810216 Force two-norm initial, final = 0.357932 2.81188e-11 Force max component initial, final = 0.307465 1.85206e-11 Final line search alpha, max atom move = 1 1.85206e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.537 | 1.537 | 1.537 | 0.0 | 87.15 Neigh | 0.064345 | 0.064345 | 0.064345 | 0.0 | 3.65 Comm | 0.025809 | 0.025809 | 0.025809 | 0.0 | 1.46 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.05 Other | | 0.1355 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720707 -385.00285 -385.00285 -130.60934 177.01057 -173.03211 -395.80647 -385.00285 0 1720800 -385.00385 -385.00385 3.1817292 12.058725 -3.0709019 0.55736414 -385.00385 0 1720900 -385.00386 -385.00386 -0.34528814 -0.25339804 -0.35789565 -0.42457074 -385.00386 0 1721000 -385.00386 -385.00386 -0.33915893 -0.31453354 0.3085121 -1.0114553 -385.00386 0 1721100 -385.00386 -385.00386 -0.0074992445 -0.00080927496 -0.030501447 0.0088129885 -385.00386 0 1721200 -385.00386 -385.00386 -2.1152764e-06 0.0010299898 -7.8455917e-05 -0.00095787973 -385.00386 0 1721300 -385.00386 -385.00386 -2.008956e-06 -4.064833e-06 -3.0229548e-06 1.0609198e-06 -385.00386 0 1721400 -385.00386 -385.00386 -8.6404797e-09 -3.9346055e-07 2.5755615e-07 1.0998296e-07 -385.00386 0 1721452 -385.00386 -385.00386 7.3676776e-09 9.3424899e-09 2.9544106e-09 9.8061321e-09 -385.00386 0 Loop time of 1.29339 on 1 procs for 745 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 = -385.002850308 -385.003860835 -385.003860835 Force two-norm initial, final = 0.373392 4.3389e-11 Force max component initial, final = 0.305245 9.69678e-12 Final line search alpha, max atom move = 1 9.69678e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0878 | 1.0878 | 1.0878 | 0.0 | 84.10 Neigh | 0.024621 | 0.024621 | 0.024621 | 0.0 | 1.90 Comm | 0.025363 | 0.025363 | 0.025363 | 0.0 | 1.96 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.06 Other | | 0.1547 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 1721452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721452 -385.02816 -385.02816 -103.36843 211.60303 -184.37258 -337.33575 -385.02816 0 1721500 -385.02889 -385.02889 -0.34086475 12.204303 18.305582 -31.532479 -385.02889 0 1721600 -385.02895 -385.02895 -1.7265792 -2.5830363 -0.27255267 -2.3241486 -385.02895 0 1721700 -385.02895 -385.02895 0.60500126 0.020392141 0.13689565 1.657716 -385.02895 0 1721800 -385.02895 -385.02895 0.45384623 0.22301043 1.5122122 -0.37368392 -385.02895 0 1721900 -385.02895 -385.02895 -0.6467303 -0.82157336 -0.71957182 -0.39904572 -385.02895 0 1722000 -385.02895 -385.02895 -0.0035524052 -0.017228169 0.002671685 0.0038992688 -385.02895 0 1722100 -385.02895 -385.02895 -0.0065483735 0.037920925 -0.02748433 -0.030081715 -385.02895 0 1722140 -385.02895 -385.02895 0.0029142643 0.0028746944 0.0060782969 -0.0002101984 -385.02895 0 Loop time of 0.94865 on 1 procs for 688 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 = -385.028161389 -385.028953281 -385.028953281 Force two-norm initial, final = 0.349043 6.48017e-06 Force max component initial, final = 0.260111 4.68702e-06 Final line search alpha, max atom move = 1 4.68702e-06 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79962 | 0.79962 | 0.79962 | 0.0 | 84.29 Neigh | 0.03744 | 0.03744 | 0.03744 | 0.0 | 3.95 Comm | 0.039868 | 0.039868 | 0.039868 | 0.0 | 4.20 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.08 Other | | 0.07079 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722140 -385.04607 -385.04607 -57.694769 226.13382 -183.66539 -215.55273 -385.04607 0 1722200 -385.04643 -385.04643 -0.72456464 -3.5249472 2.1974807 -0.84622744 -385.04643 0 1722300 -385.04644 -385.04644 0.3192271 0.39001848 0.36040289 0.20725992 -385.04644 0 1722400 -385.04644 -385.04644 -1.356039 0.1732203 -3.2812826 -0.96005482 -385.04644 0 1722500 -385.04644 -385.04644 -0.050769227 -0.05112026 -0.020249059 -0.080938361 -385.04644 0 1722600 -385.04644 -385.04644 0.00040912921 0.00045837492 0.00036267159 0.00040634113 -385.04644 0 1722700 -385.04644 -385.04644 3.7980945e-08 2.9104611e-08 3.8979043e-08 4.5859179e-08 -385.04644 0 1722742 -385.04644 -385.04644 -1.3960558e-08 -4.6610245e-09 1.5613391e-08 -5.2834041e-08 -385.04644 0 Loop time of 0.892045 on 1 procs for 602 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 = -385.046069144 -385.046444883 -385.046444883 Force two-norm initial, final = 0.285349 4.53688e-11 Force max component initial, final = 0.174341 4.07372e-11 Final line search alpha, max atom move = 1 4.07372e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7734 | 0.7734 | 0.7734 | 0.0 | 86.70 Neigh | 0.021611 | 0.021611 | 0.021611 | 0.0 | 2.42 Comm | 0.032969 | 0.032969 | 0.032969 | 0.0 | 3.70 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.07 Other | | 0.06328 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 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 : 1722742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722742 -385.05171 -385.05171 9.7142709 225.9488 -167.05044 -29.755544 -385.05171 0 1722800 -385.05178 -385.05178 -0.27482731 -2.1714177 -0.26920304 1.6161388 -385.05178 0 1722900 -385.05179 -385.05179 0.92353719 1.6692775 0.013470062 1.087864 -385.05179 0 1723000 -385.05179 -385.05179 0.085210948 0.056407661 0.23256771 -0.033342528 -385.05179 0 1723100 -385.05179 -385.05179 0.16601623 -0.052448818 0.131516 0.41898151 -385.05179 0 1723200 -385.05179 -385.05179 5.4712312e-06 -0.00069340945 0.00039888544 0.00031093771 -385.05179 0 1723266 -385.05179 -385.05179 2.2229065e-06 8.7462573e-05 -7.0360492e-06 -7.3757804e-05 -385.05179 0 Loop time of 1.24288 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 = -385.051712012 -385.051785859 -385.051785859 Force two-norm initial, final = 0.218679 9.38128e-08 Force max component initial, final = 0.174185 6.74076e-08 Final line search alpha, max atom move = 1 6.74076e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1006 | 1.1006 | 1.1006 | 0.0 | 88.55 Neigh | 0.014413 | 0.014413 | 0.014413 | 0.0 | 1.16 Comm | 0.037532 | 0.037532 | 0.037532 | 0.0 | 3.02 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.05 Other | | 0.08957 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723266 -385.0416 -385.0416 85.662576 204.93155 -137.13872 189.1949 -385.0416 0 1723300 -385.04182 -385.04182 11.449622 14.809079 5.7738178 13.765969 -385.04182 0 1723400 -385.04184 -385.04184 -0.6884543 -0.49765465 -0.87912483 -0.68858343 -385.04184 0 1723500 -385.04184 -385.04184 -3.0080486 -2.5745147 -2.1070377 -4.3425935 -385.04184 0 1723600 -385.04184 -385.04184 -0.083743422 -0.036244538 -0.15492342 -0.060062313 -385.04184 0 1723700 -385.04184 -385.04184 -0.015744093 0.002312693 -0.028961588 -0.020583385 -385.04184 0 1723800 -385.04184 -385.04184 -0.051582845 -0.043202751 -0.02561309 -0.085932693 -385.04184 0 1723900 -385.04184 -385.04184 -0.0017968108 -0.0035101886 0.0093011639 -0.011181408 -385.04184 0 1724000 -385.04184 -385.04184 0.00016460508 0.00016430258 0.00015590983 0.00017360281 -385.04184 0 1724069 -385.04184 -385.04184 -2.7478958e-05 -2.5597329e-05 -2.8409938e-05 -2.8429608e-05 -385.04184 0 Loop time of 1.32833 on 1 procs for 803 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 = -385.041597675 -385.041840291 -385.041840291 Force two-norm initial, final = 0.244 3.68386e-08 Force max component initial, final = 0.157984 2.1916e-08 Final line search alpha, max atom move = 1 2.1916e-08 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1225 | 1.1225 | 1.1225 | 0.0 | 84.51 Neigh | 0.018171 | 0.018171 | 0.018171 | 0.0 | 1.37 Comm | 0.036486 | 0.036486 | 0.036486 | 0.0 | 2.75 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.06 Other | | 0.1501 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22458 ave 22458 max 22458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22458 Ave neighs/atom = 193.603 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 : 1724069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724069 -385.01492 -385.01492 159.64719 163.45351 -100.5968 416.08487 -385.01492 0 1724100 -385.01588 -385.01588 -0.13208666 0.85580703 2.8494686 -4.1015356 -385.01588 0 1724200 -385.01594 -385.01594 -0.52211321 -0.47922179 -0.85581778 -0.23130006 -385.01594 0 1724300 -385.01595 -385.01595 -1.7231565 -2.5284983 -1.8158034 -0.82516787 -385.01595 0 1724400 -385.01595 -385.01595 0.35416754 0.5403469 0.16984807 0.35230766 -385.01595 0 1724500 -385.01595 -385.01595 0.013636858 -0.14322014 0.079217562 0.10491315 -385.01595 0 1724600 -385.01595 -385.01595 0.0026803562 0.013382654 -0.0066439636 0.0013023785 -385.01595 0 1724700 -385.01595 -385.01595 1.79844e-05 0.00010676568 2.2160416e-05 -7.4972897e-05 -385.01595 0 1724800 -385.01595 -385.01595 2.1616249e-07 5.2100788e-06 4.9860387e-06 -9.54763e-06 -385.01595 0 1724842 -385.01595 -385.01595 3.301026e-08 3.0511252e-08 3.2687571e-08 3.5831958e-08 -385.01595 0 Loop time of 1.02522 on 1 procs for 773 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 = -385.014920337 -385.015945823 -385.015945823 Force two-norm initial, final = 0.368259 5.18211e-11 Force max component initial, final = 0.320794 2.76226e-11 Final line search alpha, max atom move = 1 2.76226e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88142 | 0.88142 | 0.88142 | 0.0 | 85.97 Neigh | 0.022726 | 0.022726 | 0.022726 | 0.0 | 2.22 Comm | 0.025113 | 0.025113 | 0.025113 | 0.0 | 2.45 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.08 Other | | 0.09497 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 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 : 1724842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724842 -384.97386 -384.97386 213.38815 102.64756 -65.809929 603.3268 -384.97386 0 1724900 -384.97596 -384.97596 42.855537 -7.3918177 -6.0649533 142.02338 -384.97596 0 1725000 -384.97602 -384.97602 -0.47437117 -0.7982759 -1.1541257 0.52928811 -384.97602 0 1725100 -384.97602 -384.97602 -0.055036756 -0.56068393 0.15578598 0.23978768 -384.97602 0 1725200 -384.97602 -384.97602 -0.012227328 0.066256109 -0.089176867 -0.013761226 -384.97602 0 1725300 -384.97602 -384.97602 0.00064932521 -0.0040884503 0.00036230067 0.0056741252 -384.97602 0 1725400 -384.97602 -384.97602 0.0029825118 0.00090020525 0.0035732381 0.0044740921 -384.97602 0 1725427 -384.97602 -384.97602 -3.8653499e-05 3.8798334e-05 -0.00044951252 0.00029475368 -384.97602 0 Loop time of 0.827764 on 1 procs for 585 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 = -384.973862058 -384.976021115 -384.976021115 Force two-norm initial, final = 0.499447 5.9136e-07 Force max component initial, final = 0.465235 3.46742e-07 Final line search alpha, max atom move = 1 3.46742e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70463 | 0.70463 | 0.70463 | 0.0 | 85.12 Neigh | 0.023279 | 0.023279 | 0.023279 | 0.0 | 2.81 Comm | 0.034265 | 0.034265 | 0.034265 | 0.0 | 4.14 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.07 Other | | 0.06489 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 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 : 1725427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725427 -384.92238 -384.92238 246.38046 35.97963 -35.452859 738.61462 -384.92238 0 1725500 -384.92557 -384.92557 21.06156 -23.915198 60.462051 26.637826 -384.92557 0 1725600 -384.92562 -384.92562 -5.1946655 -6.7074938 -2.3353241 -6.5411785 -384.92562 0 1725700 -384.92562 -384.92562 -2.1592398 -2.8494005 -2.0658662 -1.5624528 -384.92562 0 1725800 -384.92562 -384.92562 0.091012002 0.18455751 0.20727393 -0.11879544 -384.92562 0 1725900 -384.92562 -384.92562 -0.0017043299 -0.037528495 -0.17826653 0.21068204 -384.92562 0 1726000 -384.92562 -384.92562 -0.035143353 -0.039303302 -0.024519072 -0.041607685 -384.92562 0 1726100 -384.92562 -384.92562 -0.021855403 -0.032188092 -0.027636295 -0.0057418237 -384.92562 0 1726200 -384.92562 -384.92562 -0.0015020461 -0.0013218959 -0.002212158 -0.00097208454 -384.92562 0 1726300 -384.92562 -384.92562 -8.2024716e-05 -2.5784519e-05 -0.00012384604 -9.6443587e-05 -384.92562 0 1726400 -384.92562 -384.92562 -9.9135965e-08 -1.1959582e-07 1.2629075e-08 -1.9044115e-07 -384.92562 0 1726485 -384.92562 -384.92562 -8.4669945e-09 -1.6102531e-08 -2.5873483e-08 1.657503e-08 -384.92562 0 Loop time of 1.29603 on 1 procs for 1058 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 = -384.922383305 -384.925616363 -384.925616363 Force two-norm initial, final = 0.60361 2.83061e-11 Force max component initial, final = 0.569683 1.99621e-11 Final line search alpha, max atom move = 1 1.99621e-11 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.129 | 1.129 | 1.129 | 0.0 | 87.11 Neigh | 0.024216 | 0.024216 | 0.024216 | 0.0 | 1.87 Comm | 0.032523 | 0.032523 | 0.032523 | 0.0 | 2.51 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.08 Other | | 0.1091 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726485 -384.86502 -384.86502 252.67736 -31.342494 -14.002299 803.37686 -384.86502 0 1726500 -384.86838 -384.86838 -31.763134 -12.678604 31.792002 -114.4028 -384.86838 0 1726600 -384.86881 -384.86881 2.0636074 -4.7780973 8.2115218 2.7573976 -384.86881 0 1726700 -384.86882 -384.86882 2.2110223 3.9592332 1.8512599 0.82257384 -384.86882 0 1726800 -384.86882 -384.86882 0.42518733 0.8260649 0.17181855 0.27767853 -384.86882 0 1726900 -384.86882 -384.86882 -0.17024143 -0.27996203 -0.17643568 -0.054326577 -384.86882 0 1727000 -384.86882 -384.86882 -0.19312324 -0.079537793 -0.086777861 -0.41305408 -384.86882 0 1727100 -384.86882 -384.86882 -0.053453801 -0.057669398 -6.6908237e-05 -0.1026251 -384.86882 0 1727200 -384.86882 -384.86882 -0.018783501 -0.019178045 -0.019865994 -0.017306464 -384.86882 0 1727300 -384.86882 -384.86882 -0.019574175 -0.017284781 -0.012371005 -0.02906674 -384.86882 0 1727400 -384.86882 -384.86882 -0.01982921 -0.029023235 0.0085986054 -0.039063001 -384.86882 0 1727500 -384.86882 -384.86882 -0.004332529 -0.0068838754 0.00014247734 -0.0062561891 -384.86882 0 1727503 -384.86882 -384.86882 0.0034948127 0.00090452045 0.0022372611 0.0073426566 -384.86882 0 Loop time of 1.54388 on 1 procs for 1018 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 = -384.865016288 -384.868815516 -384.868815516 Force two-norm initial, final = 0.657514 7.14715e-06 Force max component initial, final = 0.619795 5.66353e-06 Final line search alpha, max atom move = 1 5.66353e-06 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3262 | 1.3262 | 1.3262 | 0.0 | 85.90 Neigh | 0.060628 | 0.060628 | 0.060628 | 0.0 | 3.93 Comm | 0.044235 | 0.044235 | 0.044235 | 0.0 | 2.87 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0010188 | 0.0010188 | 0.0010188 | 0.0 | 0.07 Other | | 0.1115 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 68 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 : 1727503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727503 -384.80545 -384.80545 244.83889 -87.711185 -3.0702534 825.29809 -384.80545 0 1727600 -384.80945 -384.80945 14.30309 18.869283 10.00719 14.032797 -384.80945 0 1727700 -384.80945 -384.80945 0.4611909 0.76228829 0.62813709 -0.0068526966 -384.80945 0 1727800 -384.80945 -384.80945 0.2939716 0.097495593 0.12904497 0.65537423 -384.80945 0 1727900 -384.80945 -384.80945 -2.0240881 -1.4983021 -2.8919154 -1.6820468 -384.80945 0 1728000 -384.80945 -384.80945 -0.10498769 -0.11941221 -0.15690294 -0.03864791 -384.80945 0 1728100 -384.80945 -384.80945 -0.20417758 -0.37356392 0.10910335 -0.34807216 -384.80945 0 1728200 -384.80945 -384.80945 -0.04825644 -0.054096877 -0.050214264 -0.04045818 -384.80945 0 1728300 -384.80945 -384.80945 0.046599876 0.066154288 0.037236164 0.036409175 -384.80945 0 1728400 -384.80945 -384.80945 0.00069465666 0.00082060477 0.0015296218 -0.00026625661 -384.80945 0 1728500 -384.80945 -384.80945 3.2527516e-05 0.00013794561 4.8475214e-05 -8.8838279e-05 -384.80945 0 1728600 -384.80945 -384.80945 -7.6488308e-05 -7.92466e-05 -7.2307886e-05 -7.7910439e-05 -384.80945 0 1728670 -384.80945 -384.80945 -9.9199353e-09 -8.8289726e-10 -7.0378458e-09 -2.1839063e-08 -384.80945 0 Loop time of 2.11774 on 1 procs for 1167 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.805452391 -384.809452317 -384.809452317 Force two-norm initial, final = 0.679262 2.41222e-11 Force max component initial, final = 0.636875 1.68495e-11 Final line search alpha, max atom move = 1 1.68495e-11 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8463 | 1.8463 | 1.8463 | 0.0 | 87.18 Neigh | 0.055001 | 0.055001 | 0.055001 | 0.0 | 2.60 Comm | 0.079325 | 0.079325 | 0.079325 | 0.0 | 3.75 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 0.06 Other | | 0.1358 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728670 -384.74693 -384.74693 233.9529 -124.52492 1.4217259 824.9619 -384.74693 0 1728700 -384.75066 -384.75066 4.7353183 42.585374 -26.903934 -1.4754857 -384.75066 0 1728800 -384.7508 -384.7508 0.99060452 5.0255965 4.9145793 -6.9683622 -384.7508 0 1728900 -384.75081 -384.75081 0.93082265 -0.0095705159 0.99880583 1.8032326 -384.75081 0 1729000 -384.75081 -384.75081 0.35785063 0.10510877 0.72127827 0.24716485 -384.75081 0 1729100 -384.75081 -384.75081 -0.14127233 0.13146111 -0.54466277 -0.010615335 -384.75081 0 1729200 -384.75081 -384.75081 -0.088558264 -0.036769526 -0.14110182 -0.087803442 -384.75081 0 1729300 -384.75081 -384.75081 -0.035075707 -0.046258355 -0.015308336 -0.04366043 -384.75081 0 1729400 -384.75081 -384.75081 -0.01995655 0.0026441395 -0.065988717 0.0034749288 -384.75081 0 1729500 -384.75081 -384.75081 0.00032483297 0.0026065643 0.0030507401 -0.0046828054 -384.75081 0 1729600 -384.75081 -384.75081 -7.5631922e-05 1.6398527e-05 -0.00055992583 0.00031663154 -384.75081 0 1729623 -384.75081 -384.75081 -1.3266634e-05 -3.7914398e-05 6.5257164e-05 -6.7142668e-05 -384.75081 0 Loop time of 1.13317 on 1 procs for 953 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 = -384.746933368 -384.750809512 -384.750809512 Force two-norm initial, final = 0.681621 1.15885e-07 Force max component initial, final = 0.636782 5.18166e-08 Final line search alpha, max atom move = 1 5.18166e-08 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95866 | 0.95866 | 0.95866 | 0.0 | 84.60 Neigh | 0.044744 | 0.044744 | 0.044744 | 0.0 | 3.95 Comm | 0.030154 | 0.030154 | 0.030154 | 0.0 | 2.66 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.08 Other | | 0.09848 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729623 -384.69217 -384.69217 220.52886 -137.62709 3.6853727 795.52829 -384.69217 0 1729700 -384.69558 -384.69558 -1.3917399 -6.1853659 3.0104611 -1.000315 -384.69558 0 1729800 -384.6956 -384.6956 -0.53019413 0.59006149 -0.21241717 -1.9682267 -384.6956 0 1729900 -384.6956 -384.6956 1.0738229 2.0496869 0.39068043 0.78110155 -384.6956 0 1730000 -384.6956 -384.6956 0.035701636 0.13578396 -0.24806729 0.21938824 -384.6956 0 1730100 -384.6956 -384.6956 0.046849872 0.0087974452 0.082672445 0.049079726 -384.6956 0 1730200 -384.6956 -384.6956 0.027195866 0.017819361 0.031922727 0.031845509 -384.6956 0 1730300 -384.6956 -384.6956 0.02868712 0.035411587 0.024875059 0.025774716 -384.6956 0 1730400 -384.6956 -384.6956 0.020907815 0.029768045 0.015484261 0.017471138 -384.6956 0 1730500 -384.6956 -384.6956 0.00010250466 8.6984088e-05 -0.00011082829 0.00033135817 -384.6956 0 1730600 -384.6956 -384.6956 2.1715157e-05 -2.9143038e-06 -0.00011311814 0.00018117792 -384.6956 0 1730700 -384.6956 -384.6956 6.8644341e-07 4.1434416e-08 1.297991e-07 1.8880967e-06 -384.6956 0 1730784 -384.6956 -384.6956 7.3831356e-09 2.0396578e-08 -6.6408222e-09 8.3936505e-09 -384.6956 0 Loop time of 1.39808 on 1 procs for 1161 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 = -384.692166554 -384.695603354 -384.695603354 Force two-norm initial, final = 0.657626 2.349e-11 Force max component initial, final = 0.614225 1.57556e-11 Final line search alpha, max atom move = 1 1.57556e-11 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1631 | 1.1631 | 1.1631 | 0.0 | 83.19 Neigh | 0.04659 | 0.04659 | 0.04659 | 0.0 | 3.33 Comm | 0.0514 | 0.0514 | 0.0514 | 0.0 | 3.68 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.08 Other | | 0.1357 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730784 -384.64314 -384.64314 210.38536 -120.7679 7.6015077 744.32246 -384.64314 0 1730800 -384.6457 -384.6457 91.832426 100.42827 122.39923 52.669778 -384.6457 0 1730900 -384.64604 -384.64604 -17.452254 -11.04333 -11.756833 -29.556601 -384.64604 0 1731000 -384.64604 -384.64604 -3.3898514 -0.64348855 -0.56885561 -8.9572101 -384.64604 0 1731100 -384.64605 -384.64605 -0.47834232 0.06721745 0.077462514 -1.5797069 -384.64605 0 1731200 -384.64605 -384.64605 0.35559655 0.62790365 0.59889313 -0.16000714 -384.64605 0 1731300 -384.64605 -384.64605 0.33484154 0.44310822 0.55049397 0.010922421 -384.64605 0 1731400 -384.64605 -384.64605 0.063124524 0.030212986 0.10416539 0.054995197 -384.64605 0 1731455 -384.64605 -384.64605 -0.014885068 -0.029326743 -0.025304066 0.0099756062 -384.64605 0 Loop time of 1.23995 on 1 procs for 671 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 = -384.643136614 -384.646046385 -384.646046385 Force two-norm initial, final = 0.612756 4.07357e-05 Force max component initial, final = 0.574837 2.26588e-05 Final line search alpha, max atom move = 1 2.26588e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0315 | 1.0315 | 1.0315 | 0.0 | 83.19 Neigh | 0.072181 | 0.072181 | 0.072181 | 0.0 | 5.82 Comm | 0.025275 | 0.025275 | 0.025275 | 0.0 | 2.04 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.06 Other | | 0.1101 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731455 -384.6013 -384.6013 203.11648 -77.651415 18.831188 668.16966 -384.6013 0 1731500 -384.60348 -384.60348 76.392232 48.901737 88.875188 91.399771 -384.60348 0 1731600 -384.60357 -384.60357 1.323841 -0.89098519 2.5515433 2.310965 -384.60357 0 1731700 -384.60357 -384.60357 0.060886229 0.39908787 -0.13824904 -0.078180147 -384.60357 0 1731762 -384.60357 -384.60357 0.054352569 0.025332244 0.11211983 0.025605631 -384.60357 0 Loop time of 0.504833 on 1 procs for 307 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.601301508 -384.603569241 -384.603569241 Force two-norm initial, final = 0.545696 0.000129754 Force max component initial, final = 0.516157 8.66322e-05 Final line search alpha, max atom move = 1 8.66322e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36634 | 0.36634 | 0.36634 | 0.0 | 72.57 Neigh | 0.055757 | 0.055757 | 0.055757 | 0.0 | 11.04 Comm | 0.043973 | 0.043973 | 0.043973 | 0.0 | 8.71 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.07 Other | | 0.03835 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731762 -384.5671 -384.5671 181.95318 -46.281147 20.439664 571.70104 -384.5671 0 1731800 -384.56866 -384.56866 6.1060778 -23.482567 49.398826 -7.5980256 -384.56866 0 1731900 -384.56873 -384.56873 5.4877524 -1.9472697 -4.0803673 22.490894 -384.56873 0 1732000 -384.56874 -384.56874 1.5830849 -0.45693006 -0.50028909 5.7064738 -384.56874 0 1732100 -384.56874 -384.56874 0.77435509 1.1511486 1.1996821 -0.027765374 -384.56874 0 1732200 -384.56874 -384.56874 -0.3068987 -0.090943366 -0.29191716 -0.53783559 -384.56874 0 1732300 -384.56874 -384.56874 -0.36410589 0.11543321 -0.6499302 -0.55782068 -384.56874 0 1732400 -384.56874 -384.56874 -0.55495256 -1.2367156 -0.56096777 0.13282571 -384.56874 0 1732500 -384.56874 -384.56874 0.044962665 0.075351642 0.11284428 -0.053307932 -384.56874 0 1732600 -384.56874 -384.56874 0.017678049 0.027357131 4.6385863e-05 0.025630629 -384.56874 0 1732700 -384.56874 -384.56874 0.0010882409 0.0050104607 0.014374489 -0.016120227 -384.56874 0 1732800 -384.56874 -384.56874 -0.0096439093 -0.014109114 -0.0083767505 -0.0064458636 -384.56874 0 1732900 -384.56874 -384.56874 -0.0001492183 -0.00010973566 -0.00018067434 -0.00015724489 -384.56874 0 1733000 -384.56874 -384.56874 -2.0984812e-07 -2.4908676e-07 -2.3715496e-07 -1.4330266e-07 -384.56874 0 1733083 -384.56874 -384.56874 -4.9355593e-09 -1.1052557e-08 -1.0768428e-08 7.0143067e-09 -384.56874 0 Loop time of 2.33025 on 1 procs for 1321 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 = -384.567103236 -384.56874063 -384.56874063 Force two-norm initial, final = 0.464834 2.13932e-11 Force max component initial, final = 0.441746 8.54279e-12 Final line search alpha, max atom move = 1 8.54279e-12 Iterations, force evaluations = 1321 2642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9347 | 1.9347 | 1.9347 | 0.0 | 83.03 Neigh | 0.11036 | 0.11036 | 0.11036 | 0.0 | 4.74 Comm | 0.082554 | 0.082554 | 0.082554 | 0.0 | 3.54 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0014718 | 0.0014718 | 0.0014718 | 0.0 | 0.06 Other | | 0.2009 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 190 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733083 -384.54042 -384.54042 147.32598 -34.434933 18.537782 457.87509 -384.54042 0 1733100 -384.54131 -384.54131 -52.041659 -97.098557 -40.023908 -19.002512 -384.54131 0 1733200 -384.54141 -384.54141 6.9861749 0.26805764 -1.4794353 22.169902 -384.54141 0 1733300 -384.54142 -384.54142 1.5268603 -0.014919081 -0.13242635 4.7279262 -384.54142 0 1733400 -384.54142 -384.54142 -0.10806779 0.45182355 0.37959608 -1.155623 -384.54142 0 1733500 -384.54142 -384.54142 -0.10510601 -0.12559762 -0.2224164 0.032696005 -384.54142 0 1733600 -384.54142 -384.54142 0.0069202522 0.069041382 0.071476192 -0.11975682 -384.54142 0 1733700 -384.54142 -384.54142 0.016375811 0.019079023 -0.037406975 0.067455386 -384.54142 0 1733800 -384.54142 -384.54142 -0.0065363754 0.081891026 -0.19822827 0.096728122 -384.54142 0 1733900 -384.54142 -384.54142 -0.00039494125 -0.00036573769 -0.0003596407 -0.00045944537 -384.54142 0 1733935 -384.54142 -384.54142 2.4298003e-05 -0.00012605808 -0.00015114435 0.00035009644 -384.54142 0 Loop time of 2.04555 on 1 procs for 852 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 = -384.540415886 -384.541417367 -384.541417367 Force two-norm initial, final = 0.371504 3.28622e-07 Force max component initial, final = 0.353874 2.70558e-07 Final line search alpha, max atom move = 1 2.70558e-07 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6063 | 1.6063 | 1.6063 | 0.0 | 78.53 Neigh | 0.16514 | 0.16514 | 0.16514 | 0.0 | 8.07 Comm | 0.031525 | 0.031525 | 0.031525 | 0.0 | 1.54 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.05 Other | | 0.2414 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 143 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733935 -384.52112 -384.52112 100.36327 -38.126378 10.127292 329.0889 -384.52112 0 1734000 -384.52162 -384.52162 -22.294646 -18.02774 -16.946331 -31.909867 -384.52162 0 1734100 -384.52164 -384.52164 -2.8079235 -0.1497495 -0.24681941 -8.0272016 -384.52164 0 1734200 -384.52164 -384.52164 -0.49594462 0.067596487 0.040201489 -1.5956318 -384.52164 0 1734300 -384.52164 -384.52164 0.54896822 -0.34987991 0.2602937 1.7364909 -384.52164 0 1734400 -384.52164 -384.52164 -0.087523673 -0.03701398 0.30340876 -0.5289658 -384.52164 0 1734500 -384.52164 -384.52164 -0.026763623 -0.051848083 0.052923329 -0.081366116 -384.52164 0 1734600 -384.52164 -384.52164 -0.071462539 0.032775081 -0.1114262 -0.1357365 -384.52164 0 1734700 -384.52164 -384.52164 0.018375229 0.023518598 0.0077964726 0.023810618 -384.52164 0 1734800 -384.52164 -384.52164 2.305695e-05 0.00014749956 -2.7782358e-05 -5.0546354e-05 -384.52164 0 1734900 -384.52164 -384.52164 2.0100697e-06 9.0980099e-06 -6.0794368e-06 3.0116361e-06 -384.52164 0 1734983 -384.52164 -384.52164 -2.5002473e-06 -1.6797522e-06 -3.4913264e-06 -2.3296634e-06 -384.52164 0 Loop time of 1.74201 on 1 procs for 1048 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 = -384.521123866 -384.521638444 -384.521638444 Force two-norm initial, final = 0.267254 3.50989e-09 Force max component initial, final = 0.254383 2.69911e-09 Final line search alpha, max atom move = 1 2.69911e-09 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4829 | 1.4829 | 1.4829 | 0.0 | 85.13 Neigh | 0.091986 | 0.091986 | 0.091986 | 0.0 | 5.28 Comm | 0.037095 | 0.037095 | 0.037095 | 0.0 | 2.13 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0012276 | 0.0012276 | 0.0012276 | 0.0 | 0.07 Other | | 0.1285 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1734983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734983 -384.50977 -384.50977 58.897422 -27.601423 3.7546082 200.53908 -384.50977 0 1735000 -384.50993 -384.50993 -1.8105656 8.4359552 -7.5842396 -6.2834123 -384.50993 0 1735100 -384.50995 -384.50995 -3.6338394 -0.88055533 0.052192263 -10.073155 -384.50995 0 1735200 -384.50995 -384.50995 -0.84404667 -0.028172924 0.34784167 -2.8518087 -384.50995 0 1735300 -384.50995 -384.50995 -0.24053872 -0.26684006 -0.27894479 -0.1758313 -384.50995 0 1735400 -384.50995 -384.50995 -0.33160901 -0.30897251 -0.52405953 -0.16179499 -384.50995 0 1735499 -384.50995 -384.50995 -0.02920244 -0.09058422 -0.050265609 0.053242509 -384.50995 0 Loop time of 0.753335 on 1 procs for 516 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 = -384.509772334 -384.509951826 -384.509951826 Force two-norm initial, final = 0.162552 0.000132443 Force max component initial, final = 0.155035 7.00376e-05 Final line search alpha, max atom move = 1 7.00376e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65353 | 0.65353 | 0.65353 | 0.0 | 86.75 Neigh | 0.017186 | 0.017186 | 0.017186 | 0.0 | 2.28 Comm | 0.017303 | 0.017303 | 0.017303 | 0.0 | 2.30 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.07 Other | | 0.06467 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 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 : 1735499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735499 -384.50699 -384.50699 27.14929 6.1224244 -2.4386459 77.764091 -384.50699 0 1735500 -384.507 -384.507 -26.065177 -32.829041 -36.983621 -8.3828681 -384.507 0 1735600 -384.50702 -384.50702 0.16985624 -0.034938179 -0.038667641 0.58317453 -384.50702 0 1735700 -384.50702 -384.50702 -0.12709357 -0.12866855 -0.18064853 -0.071963618 -384.50702 0 1735800 -384.50702 -384.50702 -0.24731394 0.058981884 -0.76218731 -0.0387364 -384.50702 0 1735812 -384.50702 -384.50702 -0.031994091 -0.030402306 -0.047436198 -0.018143769 -384.50702 0 Loop time of 0.623663 on 1 procs for 313 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 = -384.50699416 -384.507019355 -384.507019355 Force two-norm initial, final = 0.0621088 6.05755e-05 Force max component initial, final = 0.0601236 3.66771e-05 Final line search alpha, max atom move = 1 3.66771e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55111 | 0.55111 | 0.55111 | 0.0 | 88.37 Neigh | 0.0059242 | 0.0059242 | 0.0059242 | 0.0 | 0.95 Comm | 0.022181 | 0.022181 | 0.022181 | 0.0 | 3.56 Output | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.01 Modify | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.05 Other | | 0.04406 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 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 : 1735812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735812 -384.51294 -384.51294 -3.5368187 45.900604 -8.2336207 -48.277439 -384.51294 0 1735900 -384.51297 -384.51297 -0.17755749 -0.62795841 -1.7353834 1.8306693 -384.51297 0 1736000 -384.51297 -384.51297 2.1507438 2.6715961 1.4331065 2.3475289 -384.51297 0 1736100 -384.51297 -384.51297 -0.0111432 0.016308101 -0.10997218 0.060234482 -384.51297 0 1736200 -384.51297 -384.51297 0.021868577 0.053824582 -0.0016648307 0.01344598 -384.51297 0 1736300 -384.51297 -384.51297 0.00018944288 0.00014125037 0.00011728715 0.00030979111 -384.51297 0 1736359 -384.51297 -384.51297 -1.6712968e-05 -2.4306207e-05 -3.1534557e-05 5.7018596e-06 -384.51297 0 Loop time of 0.725014 on 1 procs for 547 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 = -384.51293765 -384.51296689 -384.51296689 Force two-norm initial, final = 0.0557162 3.61462e-08 Force max component initial, final = 0.0373271 2.43822e-08 Final line search alpha, max atom move = 1 2.43822e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63419 | 0.63419 | 0.63419 | 0.0 | 87.47 Neigh | 0.006094 | 0.006094 | 0.006094 | 0.0 | 0.84 Comm | 0.017102 | 0.017102 | 0.017102 | 0.0 | 2.36 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.08 Other | | 0.06693 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736359 -384.52701 -384.52701 -47.78218 59.03863 -13.832965 -188.5522 -384.52701 0 1736400 -384.52721 -384.52721 -6.5894679 -15.049162 -2.3600188 -2.359223 -384.52721 0 1736500 -384.52722 -384.52722 -6.9476569 -10.449066 -9.3078013 -1.0861035 -384.52722 0 1736600 -384.52723 -384.52723 -2.3439557 -3.2438222 -2.7232529 -1.064792 -384.52723 0 1736700 -384.52723 -384.52723 0.24562317 0.025335056 1.1564183 -0.44488387 -384.52723 0 1736800 -384.52723 -384.52723 0.05095772 0.056530953 0.046127563 0.050214643 -384.52723 0 1736900 -384.52723 -384.52723 -0.01020731 0.01614647 -0.022278381 -0.024490018 -384.52723 0 1737000 -384.52723 -384.52723 0.015532507 0.022641423 0.015105246 0.0088508518 -384.52723 0 1737100 -384.52723 -384.52723 -0.0022016189 -0.00051420429 -0.00070524745 -0.0053854049 -384.52723 0 1737200 -384.52723 -384.52723 -4.0618278e-05 -9.5468003e-05 -7.998227e-05 5.3595438e-05 -384.52723 0 1737300 -384.52723 -384.52723 1.9686562e-08 6.6778208e-08 -4.4925692e-07 4.415384e-07 -384.52723 0 1737394 -384.52723 -384.52723 -2.7839097e-09 2.059294e-08 -1.591382e-08 -1.3030849e-08 -384.52723 0 Loop time of 1.68685 on 1 procs for 1035 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 = -384.527012556 -384.527225698 -384.527225698 Force two-norm initial, final = 0.161094 2.41732e-11 Force max component initial, final = 0.145783 1.59198e-11 Final line search alpha, max atom move = 1 1.59198e-11 Iterations, force evaluations = 1035 2069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.472 | 1.472 | 1.472 | 0.0 | 87.26 Neigh | 0.017425 | 0.017425 | 0.017425 | 0.0 | 1.03 Comm | 0.054822 | 0.054822 | 0.054822 | 0.0 | 3.25 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 0.06 Other | | 0.1413 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737394 -384.54848 -384.54848 -103.44652 44.6832 -19.773981 -335.24878 -384.54848 0 1737400 -384.54891 -384.54891 76.791394 72.609024 84.000035 73.765123 -384.54891 0 1737500 -384.54907 -384.54907 9.2155021 14.377924 14.584428 -1.3158457 -384.54907 0 1737600 -384.54908 -384.54908 3.2183818 4.6902562 4.7355688 0.22932036 -384.54908 0 1737700 -384.54908 -384.54908 0.69484503 1.0639485 1.0673675 -0.046780862 -384.54908 0 1737800 -384.54908 -384.54908 -0.014791722 -0.079113727 -0.056926955 0.091665515 -384.54908 0 1737900 -384.54908 -384.54908 -0.10597295 -0.04001351 -0.068511975 -0.20939337 -384.54908 0 1738000 -384.54908 -384.54908 0.0030514045 0.011377174 -0.0076518183 0.0054288574 -384.54908 0 1738100 -384.54908 -384.54908 -0.033197317 -0.034100609 -0.032126014 -0.033365328 -384.54908 0 1738179 -384.54908 -384.54908 0.0019026285 0.0015084546 0.0014930119 0.0027064189 -384.54908 0 Loop time of 1.72322 on 1 procs for 785 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 = -384.54847633 -384.549084076 -384.549084076 Force two-norm initial, final = 0.273996 2.66504e-06 Force max component initial, final = 0.259187 2.09247e-06 Final line search alpha, max atom move = 1 2.09247e-06 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3437 | 1.3437 | 1.3437 | 0.0 | 77.98 Neigh | 0.14633 | 0.14633 | 0.14633 | 0.0 | 8.49 Comm | 0.079503 | 0.079503 | 0.079503 | 0.0 | 4.61 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.05 Other | | 0.1527 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 160 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738179 -384.57724 -384.57724 -160.2578 28.665319 -25.866349 -483.57236 -384.57724 0 1738200 -384.57828 -384.57828 -42.135624 -108.49063 -42.211575 24.29533 -384.57828 0 1738300 -384.57841 -384.57841 -18.035713 -26.748469 -25.445824 -1.9128467 -384.57841 0 1738400 -384.57843 -384.57843 -6.0932644 -8.6739703 -8.3533653 -1.2524575 -384.57843 0 1738500 -384.57844 -384.57844 -1.7762996 -2.3581956 -2.2437769 -0.72692626 -384.57844 0 1738600 -384.57844 -384.57844 -0.10574965 -0.020827636 0.05364209 -0.3500634 -384.57844 0 1738700 -384.57844 -384.57844 0.092961632 0.1728951 -0.15710115 0.26309095 -384.57844 0 1738800 -384.57844 -384.57844 0.11662819 0.077635463 0.19038822 0.08186089 -384.57844 0 1738863 -384.57844 -384.57844 -0.011689888 -0.0013224301 -0.060983846 0.027236612 -384.57844 0 Loop time of 1.03344 on 1 procs for 684 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 = -384.577243384 -384.578435668 -384.578435668 Force two-norm initial, final = 0.390945 5.52248e-05 Force max component initial, final = 0.373806 4.71317e-05 Final line search alpha, max atom move = 1 4.71317e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7651 | 0.7651 | 0.7651 | 0.0 | 74.03 Neigh | 0.13534 | 0.13534 | 0.13534 | 0.0 | 13.10 Comm | 0.02912 | 0.02912 | 0.02912 | 0.0 | 2.82 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.07 Other | | 0.103 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 280 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738863 -384.61391 -384.61391 -204.82957 31.063793 -30.826156 -614.72634 -384.61391 0 1738900 -384.61569 -384.61569 -28.365897 -56.294604 -58.790823 29.987734 -384.61569 0 1739000 -384.61582 -384.61582 12.71077 4.2314116 3.6829226 30.217975 -384.61582 0 1739100 -384.61584 -384.61584 3.5396473 0.68879048 0.52285222 9.4072993 -384.61584 0 1739200 -384.61584 -384.61584 1.0810571 -0.3317482 -0.41573856 3.9906582 -384.61584 0 1739300 -384.61584 -384.61584 -0.21909297 -0.39471832 -0.11109177 -0.15146881 -384.61584 0 1739400 -384.61584 -384.61584 -0.11516508 -0.16340181 -0.033918861 -0.14817456 -384.61584 0 1739500 -384.61584 -384.61584 -0.20970426 -0.24485328 -0.31681176 -0.067447739 -384.61584 0 1739600 -384.61584 -384.61584 -0.046976845 0.036094705 0.041781511 -0.21880675 -384.61584 0 1739700 -384.61584 -384.61584 0.0040700194 0.01047337 0.097871921 -0.096135233 -384.61584 0 1739800 -384.61584 -384.61584 0.088756386 0.05704397 0.11651305 0.092712141 -384.61584 0 1739900 -384.61584 -384.61584 0.0011763731 0.0012099144 0.0035275697 -0.0012083646 -384.61584 0 1740000 -384.61584 -384.61584 1.6752285e-07 8.6740971e-07 1.8089926e-06 -2.1738337e-06 -384.61584 0 1740047 -384.61584 -384.61584 2.2571879e-10 -4.9665136e-09 7.8947793e-09 -2.2511093e-09 -384.61584 0 Loop time of 2.3019 on 1 procs for 1184 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.613914044 -384.615839615 -384.615839615 Force two-norm initial, final = 0.495841 1.29551e-11 Force max component initial, final = 0.475095 6.0999e-12 Final line search alpha, max atom move = 1 6.0999e-12 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7902 | 1.7902 | 1.7902 | 0.0 | 77.77 Neigh | 0.20631 | 0.20631 | 0.20631 | 0.0 | 8.96 Comm | 0.072118 | 0.072118 | 0.072118 | 0.0 | 3.13 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0012956 | 0.0012956 | 0.0012956 | 0.0 | 0.06 Other | | 0.2317 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 196 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740047 -384.65907 -384.65907 -225.27323 61.526964 -24.11529 -713.23135 -384.65907 0 1740100 -384.66163 -384.66163 -7.95736 8.3592035 -28.58102 -3.6502637 -384.66163 0 1740200 -384.66172 -384.66172 -4.4362029 -0.27801661 2.5687405 -15.599333 -384.66172 0 1740300 -384.66173 -384.66173 -1.3243648 -0.35779341 0.42151567 -4.0368167 -384.66173 0 1740400 -384.66173 -384.66173 2.5192733 1.4617447 2.0072003 4.0888751 -384.66173 0 1740500 -384.66173 -384.66173 0.091216951 0.43545189 -0.95010216 0.78830112 -384.66173 0 1740600 -384.66173 -384.66173 0.082936321 0.13060122 0.093193337 0.025014409 -384.66173 0 1740620 -384.66173 -384.66173 -0.010488557 -0.0043249993 0.0087339741 -0.035874646 -384.66173 0 Loop time of 0.895452 on 1 procs for 573 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.659069343 -384.66172566 -384.66172566 Force two-norm initial, final = 0.576749 4.06613e-05 Force max component initial, final = 0.551077 2.77221e-05 Final line search alpha, max atom move = 1 2.77221e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67107 | 0.67107 | 0.67107 | 0.0 | 74.94 Neigh | 0.10775 | 0.10775 | 0.10775 | 0.0 | 12.03 Comm | 0.054507 | 0.054507 | 0.054507 | 0.0 | 6.09 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.07 Other | | 0.06136 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740620 -384.71219 -384.71219 -237.19472 90.279308 -17.821781 -784.0417 -384.71219 0 1740700 -384.71543 -384.71543 4.0675533 -49.398772 29.19561 32.405822 -384.71543 0 1740800 -384.71549 -384.71549 -1.6404429 0.82576651 -0.21539653 -5.5316986 -384.71549 0 1740900 -384.71549 -384.71549 -1.1805864 -1.2731138 -0.71467196 -1.5539734 -384.71549 0 1741000 -384.71549 -384.71549 0.3733682 0.27091174 -0.17998154 1.0291744 -384.71549 0 1741100 -384.71549 -384.71549 -0.074521102 0.020262629 0.14341074 -0.38723667 -384.71549 0 1741200 -384.71549 -384.71549 0.0070877909 0.007671283 0.0069655649 0.0066265249 -384.71549 0 1741300 -384.71549 -384.71549 0.0072640929 0.0065219226 0.016760723 -0.0014903675 -384.71549 0 1741400 -384.71549 -384.71549 0.00010106164 -0.00078855681 0.0002274843 0.00086425741 -384.71549 0 1741500 -384.71549 -384.71549 9.4912135e-07 2.0475281e-06 1.2775719e-06 -4.7773596e-07 -384.71549 0 1741600 -384.71549 -384.71549 3.5672407e-08 3.2378413e-08 4.7179361e-08 2.7459445e-08 -384.71549 0 1741625 -384.71549 -384.71549 -7.1249505e-09 -2.03533e-09 -1.8150894e-08 -1.1886277e-09 -384.71549 0 Loop time of 1.54562 on 1 procs for 1005 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 = -384.712193637 -384.715487115 -384.715487115 Force two-norm initial, final = 0.63674 1.76086e-11 Force max component initial, final = 0.605613 1.40161e-11 Final line search alpha, max atom move = 1 1.40161e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2926 | 1.2926 | 1.2926 | 0.0 | 83.63 Neigh | 0.074068 | 0.074068 | 0.074068 | 0.0 | 4.79 Comm | 0.034458 | 0.034458 | 0.034458 | 0.0 | 2.23 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.0010803 | 0.0010803 | 0.0010803 | 0.0 | 0.07 Other | | 0.1432 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 83 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741625 -384.77176 -384.77176 -245.34999 97.268011 -12.628686 -820.68928 -384.77176 0 1741700 -384.77546 -384.77546 20.800407 35.955982 9.1953331 17.249905 -384.77546 0 1741800 -384.77551 -384.77551 0.34918141 0.47490222 2.7893968 -2.2167548 -384.77551 0 1741900 -384.77551 -384.77551 -1.7045543 -2.1231681 -2.3097238 -0.68077117 -384.77551 0 1742000 -384.77551 -384.77551 -0.037823438 -0.016709368 -0.05533393 -0.041427017 -384.77551 0 1742037 -384.77551 -384.77551 -0.0092341268 -0.007986425 -0.011275775 -0.00844018 -384.77551 0 Loop time of 0.7135 on 1 procs for 412 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 = -384.771763269 -384.775510836 -384.775510836 Force two-norm initial, final = 0.66865 1.5383e-05 Force max component initial, final = 0.63373 8.70459e-06 Final line search alpha, max atom move = 1 8.70459e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5535 | 0.5535 | 0.5535 | 0.0 | 77.57 Neigh | 0.068582 | 0.068582 | 0.068582 | 0.0 | 9.61 Comm | 0.015975 | 0.015975 | 0.015975 | 0.0 | 2.24 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.06 Other | | 0.07493 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 69 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742037 -384.8354 -384.8354 -250.59933 81.98283 -10.131152 -823.64968 -384.8354 0 1742100 -384.83936 -384.83936 -113.66831 -227.94015 -53.618314 -59.446464 -384.83936 0 1742200 -384.83944 -384.83944 -2.3075802 -6.2408366 0.41936151 -1.1012654 -384.83944 0 1742300 -384.83944 -384.83944 -0.19120471 0.28124241 0.10113145 -0.95598798 -384.83944 0 1742400 -384.83944 -384.83944 0.00073189682 -0.0018761055 0.0010214168 0.0030503792 -384.83944 0 1742500 -384.83944 -384.83944 -0.018908993 -0.0098197589 -0.014259774 -0.032647446 -384.83944 0 1742556 -384.83944 -384.83944 4.3363757e-05 3.3260241e-05 1.7237234e-05 7.9593795e-05 -384.83944 0 Loop time of 1.15782 on 1 procs for 519 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.835396819 -384.839444373 -384.839444373 Force two-norm initial, final = 0.671877 1.30215e-07 Force max component initial, final = 0.635828 6.14569e-08 Final line search alpha, max atom move = 1 6.14569e-08 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94589 | 0.94589 | 0.94589 | 0.0 | 81.70 Neigh | 0.061415 | 0.061415 | 0.061415 | 0.0 | 5.30 Comm | 0.051215 | 0.051215 | 0.051215 | 0.0 | 4.42 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.05 Other | | 0.09866 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 92 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742556 -384.90016 -384.90016 -255.18749 48.272249 -9.2282353 -804.60648 -384.90016 0 1742600 -384.90402 -384.90402 -28.809177 -52.366602 -19.14646 -14.914469 -384.90402 0 1742700 -384.90416 -384.90416 -7.7422744 -7.8281298 -19.470166 4.0714725 -384.90416 0 1742800 -384.90416 -384.90416 3.0897932 2.717543 2.1261179 4.4257188 -384.90416 0 1742900 -384.90416 -384.90416 0.002750478 0.30159402 -0.1101171 -0.18322548 -384.90416 0 1743000 -384.90416 -384.90416 -0.13317075 -0.19613994 0.19186269 -0.39523501 -384.90416 0 1743100 -384.90416 -384.90416 0.065308087 -0.028507616 0.018693781 0.2057381 -384.90416 0 1743200 -384.90416 -384.90416 0.049821739 0.04328006 0.031168366 0.075016791 -384.90416 0 1743300 -384.90416 -384.90416 -0.0088534697 -0.009823106 -0.0071804879 -0.0095568153 -384.90416 0 1743400 -384.90416 -384.90416 -0.00015249611 0.0052042258 0.001568553 -0.0072302671 -384.90416 0 1743500 -384.90416 -384.90416 -0.0027142948 -0.0045379018 -0.0028161766 -0.00078880601 -384.90416 0 1743600 -384.90416 -384.90416 -0.0036969653 -0.0050803459 -0.0027620419 -0.0032485081 -384.90416 0 1743700 -384.90416 -384.90416 -6.2648888e-05 -5.5153786e-05 -7.0270826e-05 -6.2522052e-05 -384.90416 0 1743800 -384.90416 -384.90416 4.2041998e-08 3.7068276e-08 4.8879844e-08 4.0177875e-08 -384.90416 0 1743852 -384.90416 -384.90416 -1.1198647e-08 -4.547862e-09 -1.4578922e-08 -1.4469155e-08 -384.90416 0 Loop time of 1.98986 on 1 procs for 1296 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 = -384.900164882 -384.904161481 -384.904161481 Force two-norm initial, final = 0.655776 1.81351e-11 Force max component initial, final = 0.620945 1.12478e-11 Final line search alpha, max atom move = 1 1.12478e-11 Iterations, force evaluations = 1296 2592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6447 | 1.6447 | 1.6447 | 0.0 | 82.66 Neigh | 0.090379 | 0.090379 | 0.090379 | 0.0 | 4.54 Comm | 0.088106 | 0.088106 | 0.088106 | 0.0 | 4.43 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.0013943 | 0.0013943 | 0.0013943 | 0.0 | 0.07 Other | | 0.165 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1743852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743852 -384.96211 -384.96211 -241.27052 11.887061 4.7522757 -740.45089 -384.96211 0 1743900 -384.9655 -384.9655 -0.94870826 23.986499 -15.977679 -10.854945 -384.9655 0 1744000 -384.96562 -384.96562 3.1092614 0.47463102 5.2082781 3.6448752 -384.96562 0 1744100 -384.96563 -384.96563 0.86398202 0.46181443 1.7182099 0.41192172 -384.96563 0 1744200 -384.96563 -384.96563 0.49299174 0.20522927 0.90768575 0.36606019 -384.96563 0 1744300 -384.96563 -384.96563 0.088813985 0.052164293 0.1619399 0.052337765 -384.96563 0 1744400 -384.96563 -384.96563 -0.00019930254 -0.00083976551 -0.00027072781 0.0005125857 -384.96563 0 1744500 -384.96563 -384.96563 -8.1268555e-07 3.1241178e-06 -2.9555049e-05 2.3992874e-05 -384.96563 0 1744600 -384.96563 -384.96563 5.5487334e-06 2.7200498e-06 5.0183242e-06 8.9078262e-06 -384.96563 0 1744615 -384.96563 -384.96563 -1.1998926e-06 -2.4301059e-06 -3.6089379e-07 -8.0867824e-07 -384.96563 0 Loop time of 1.07301 on 1 procs for 763 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 = -384.962110569 -384.965626243 -384.965626243 Force two-norm initial, final = 0.603516 2.0024e-09 Force max component initial, final = 0.571268 1.87399e-09 Final line search alpha, max atom move = 1 1.87399e-09 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90224 | 0.90224 | 0.90224 | 0.0 | 84.09 Neigh | 0.03827 | 0.03827 | 0.03827 | 0.0 | 3.57 Comm | 0.056444 | 0.056444 | 0.056444 | 0.0 | 5.26 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.07 Other | | 0.07513 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1744615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744615 -385.01644 -385.01644 -212.77116 -33.269584 29.692384 -634.73628 -385.01644 0 1744700 -385.01907 -385.01907 6.4429095 -10.188056 20.230703 9.2860816 -385.01907 0 1744800 -385.01908 -385.01908 0.11382728 0.36913251 -0.027618613 -3.2061251e-05 -385.01908 0 1744900 -385.01908 -385.01908 0.68856732 -1.1565375 2.9272081 0.29503143 -385.01908 0 1745000 -385.01908 -385.01908 0.044822178 0.053803279 0.032091158 0.048572096 -385.01908 0 1745100 -385.01908 -385.01908 0.00033780459 0.0024772512 0.00021458739 -0.0016784248 -385.01908 0 1745200 -385.01908 -385.01908 -6.9077394e-05 -5.3065824e-05 -0.00023065783 7.6491469e-05 -385.01908 0 1745300 -385.01908 -385.01908 4.3707773e-08 -7.3697683e-08 3.6838482e-07 -1.6356381e-07 -385.01908 0 1745375 -385.01908 -385.01908 1.1999685e-07 1.3525606e-07 1.4307969e-07 8.1654803e-08 -385.01908 0 Loop time of 1.11624 on 1 procs for 760 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 = -385.016442973 -385.019083968 -385.019083968 Force two-norm initial, final = 0.519132 1.65816e-10 Force max component initial, final = 0.489578 1.10327e-10 Final line search alpha, max atom move = 1 1.10327e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95151 | 0.95151 | 0.95151 | 0.0 | 85.24 Neigh | 0.028609 | 0.028609 | 0.028609 | 0.0 | 2.56 Comm | 0.039556 | 0.039556 | 0.039556 | 0.0 | 3.54 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.07 Other | | 0.09568 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 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 : 1745375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745375 -385.05832 -385.05832 -162.43921 -82.407942 64.818384 -469.72807 -385.05832 0 1745400 -385.05969 -385.05969 -113.605 -34.021041 -179.7378 -127.05615 -385.05969 0 1745500 -385.05982 -385.05982 -0.80791617 -0.16897805 -1.0191632 -1.2356072 -385.05982 0 1745600 -385.05983 -385.05983 -0.29486214 -0.49253226 -0.88665752 0.49460335 -385.05983 0 1745700 -385.05983 -385.05983 -0.5309962 -0.30791413 -1.0342627 -0.25081177 -385.05983 0 1745800 -385.05983 -385.05983 0.12406373 0.2209305 0.13371777 0.017542934 -385.05983 0 1745900 -385.05983 -385.05983 0.0017106963 0.056632008 -0.044291352 -0.0072085668 -385.05983 0 1746000 -385.05983 -385.05983 0.0084882886 0.0062030992 -0.00058794359 0.01984971 -385.05983 0 1746100 -385.05983 -385.05983 2.4526751e-05 -0.00066055748 0.0007286088 5.5289337e-06 -385.05983 0 1746200 -385.05983 -385.05983 4.248901e-06 1.65594e-05 -6.4394671e-06 2.6267704e-06 -385.05983 0 1746300 -385.05983 -385.05983 3.9292584e-08 1.0213019e-07 3.8559094e-08 -2.2811533e-08 -385.05983 0 1746356 -385.05983 -385.05983 3.2476047e-09 5.7427334e-09 1.2304156e-09 2.7696652e-09 -385.05983 0 Loop time of 2.20491 on 1 procs for 981 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 = -385.058318759 -385.059825456 -385.059825456 Force two-norm initial, final = 0.39283 6.89297e-12 Force max component initial, final = 0.362227 4.42753e-12 Final line search alpha, max atom move = 1 4.42753e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8572 | 1.8572 | 1.8572 | 0.0 | 84.23 Neigh | 0.0599 | 0.0599 | 0.0599 | 0.0 | 2.72 Comm | 0.059827 | 0.059827 | 0.059827 | 0.0 | 2.71 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 0.05 Other | | 0.2266 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 1746356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746356 -385.08395 -385.08395 -93.327561 -128.43845 107.9334 -259.47763 -385.08395 0 1746400 -385.08446 -385.08446 8.4895007 22.261257 -3.7939393 7.001184 -385.08446 0 1746500 -385.08448 -385.08448 -6.1808869 -5.3233355 -1.7744598 -11.444866 -385.08448 0 1746600 -385.08448 -385.08448 -1.5489514 -5.1598852 0.3977396 0.11529129 -385.08448 0 1746700 -385.08448 -385.08448 0.100124 -0.078823804 -0.13756832 0.51676412 -385.08448 0 1746800 -385.08448 -385.08448 0.078837229 -0.030018024 0.23844429 0.028085421 -385.08448 0 1746900 -385.08448 -385.08448 0.029606426 0.020980948 0.020128516 0.047709815 -385.08448 0 1747000 -385.08448 -385.08448 0.011517486 0.0058552518 0.00012209683 0.028575108 -385.08448 0 1747100 -385.08448 -385.08448 0.0040417097 0.011784375 -0.0050119191 0.0053526736 -385.08448 0 1747200 -385.08448 -385.08448 1.727816e-05 2.9985373e-05 -4.26005e-05 6.4449605e-05 -385.08448 0 1747300 -385.08448 -385.08448 3.9270511e-08 3.3826881e-08 3.7990246e-08 4.5994407e-08 -385.08448 0 1747365 -385.08448 -385.08448 -6.7574837e-09 -1.3725981e-08 2.3197328e-09 -8.8662026e-09 -385.08448 0 Loop time of 1.58489 on 1 procs for 1009 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.083949179 -385.084480114 -385.084480114 Force two-norm initial, final = 0.250352 1.47083e-11 Force max component initial, final = 0.20006 1.05827e-11 Final line search alpha, max atom move = 1 1.05827e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3251 | 1.3251 | 1.3251 | 0.0 | 83.61 Neigh | 0.095755 | 0.095755 | 0.095755 | 0.0 | 6.04 Comm | 0.050819 | 0.050819 | 0.050819 | 0.0 | 3.21 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.07 Other | | 0.1119 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 72 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747365 -385.09202 -385.09202 -21.97025 -169.80157 148.04503 -44.154207 -385.09202 0 1747400 -385.09209 -385.09209 -2.5705778 -7.4844013 0.015742766 -0.24307496 -385.09209 0 1747500 -385.09209 -385.09209 -0.29163121 0.1768719 -0.72759055 -0.32417497 -385.09209 0 1747600 -385.09209 -385.09209 -0.92617768 -1.0452931 -1.3909746 -0.34226529 -385.09209 0 1747700 -385.09209 -385.09209 -0.50321895 -0.38478013 -0.24618087 -0.87869585 -385.09209 0 1747800 -385.09209 -385.09209 -0.045393935 -0.058392698 -0.06676644 -0.011022666 -385.09209 0 1747900 -385.09209 -385.09209 -0.0011355926 -0.0038153456 -0.0019943543 0.0024029222 -385.09209 0 1748000 -385.09209 -385.09209 -0.00025056446 -2.6170816e-05 0.00058096921 -0.0013064918 -385.09209 0 1748100 -385.09209 -385.09209 -3.872824e-08 -2.2226877e-06 7.070952e-08 2.0357934e-06 -385.09209 0 1748200 -385.09209 -385.09209 -4.7317724e-09 -3.3969421e-09 -1.2409794e-08 1.6114184e-09 -385.09209 0 1748213 -385.09209 -385.09209 -1.4766352e-09 -2.4423616e-09 -1.4355408e-09 -5.5200318e-10 -385.09209 0 Loop time of 1.18241 on 1 procs for 848 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 = -385.092017365 -385.092089549 -385.092089549 Force two-norm initial, final = 0.178779 3.11523e-12 Force max component initial, final = 0.130907 1.88324e-12 Final line search alpha, max atom move = 1 1.88324e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0617 | 1.0617 | 1.0617 | 0.0 | 89.79 Neigh | 0.004107 | 0.004107 | 0.004107 | 0.0 | 0.35 Comm | 0.026907 | 0.026907 | 0.026907 | 0.0 | 2.28 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.08 Other | | 0.08858 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 1748213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748213 -385.08422 -385.08422 39.686804 -201.82612 178.61156 142.27497 -385.08422 0 1748300 -385.08436 -385.08436 -2.3311324 -3.3014229 0.62898873 -4.320963 -385.08436 0 1748400 -385.08436 -385.08436 1.6496463 1.468213 4.345915 -0.86518912 -385.08436 0 1748500 -385.08436 -385.08436 -0.1748796 -0.2417037 0.050655227 -0.33359033 -385.08436 0 1748600 -385.08436 -385.08436 0.043453377 0.045542494 0.043870479 0.040947158 -385.08436 0 1748700 -385.08436 -385.08436 -0.00014534808 -0.00038303124 0.00052958214 -0.00058259514 -385.08436 0 1748800 -385.08436 -385.08436 3.1171716e-07 -4.2649037e-07 1.6618062e-07 1.1954612e-06 -385.08436 0 1748900 -385.08436 -385.08436 1.1954294e-08 8.392108e-08 -3.276972e-08 -1.5288478e-08 -385.08436 0 1748952 -385.08436 -385.08436 1.1991538e-08 1.4869202e-08 6.8481245e-09 1.4257287e-08 -385.08436 0 Loop time of 1.32839 on 1 procs for 739 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.084216379 -385.084364399 -385.084364399 Force two-norm initial, final = 0.237448 1.87327e-11 Force max component initial, final = 0.155592 1.14665e-11 Final line search alpha, max atom move = 1 1.14665e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.161 | 1.161 | 1.161 | 0.0 | 87.40 Neigh | 0.0079072 | 0.0079072 | 0.0079072 | 0.0 | 0.60 Comm | 0.036497 | 0.036497 | 0.036497 | 0.0 | 2.75 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.07 Other | | 0.122 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22474 ave 22474 max 22474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22474 Ave neighs/atom = 193.741 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 : 1748952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748952 -385.0643 -385.0643 79.334308 -226.56588 193.41247 271.15634 -385.0643 0 1749000 -385.06477 -385.06477 8.4275816 -4.1188902 12.345063 17.056572 -385.06477 0 1749100 -385.06478 -385.06478 -1.6734517 -3.6916591 -1.4450426 0.11634664 -385.06478 0 1749200 -385.06478 -385.06478 1.2979306 1.2898935 0.98971013 1.6141882 -385.06478 0 1749300 -385.06478 -385.06478 1.0966269 1.7861841 1.3166268 0.18706991 -385.06478 0 1749400 -385.06478 -385.06478 0.0071910208 0.021722055 -0.011321947 0.011172954 -385.06478 0 1749500 -385.06478 -385.06478 0.0072798396 0.0015096716 0.010390885 0.0099389621 -385.06478 0 1749600 -385.06478 -385.06478 0.0031036183 0.001653384 0.0031577145 0.0044997565 -385.06478 0 1749700 -385.06478 -385.06478 -7.347428e-06 -1.710126e-05 -7.2320191e-06 2.2909951e-06 -385.06478 0 1749800 -385.06478 -385.06478 -3.6893245e-07 4.1165991e-06 -7.1853183e-06 1.9619219e-06 -385.06478 0 1749900 -385.06478 -385.06478 -1.1513562e-09 4.9423513e-09 -9.0830545e-10 -7.4881145e-09 -385.06478 0 1749911 -385.06478 -385.06478 4.0770799e-09 1.0098422e-08 -7.2790523e-10 2.8607227e-09 -385.06478 0 Loop time of 1.50434 on 1 procs for 959 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 = -385.064304169 -385.064784429 -385.064784429 Force two-norm initial, final = 0.31866 9.86056e-12 Force max component initial, final = 0.209047 7.78838e-12 Final line search alpha, max atom move = 1 7.78838e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3113 | 1.3113 | 1.3113 | 0.0 | 87.17 Neigh | 0.018968 | 0.018968 | 0.018968 | 0.0 | 1.26 Comm | 0.047312 | 0.047312 | 0.047312 | 0.0 | 3.15 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.07 Other | | 0.1255 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 1749911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749911 -385.03666 -385.03666 96.113585 -239.13454 191.77767 335.69763 -385.03666 0 1750000 -385.03742 -385.03742 2.1222536 -1.8757462 -6.6341198 14.876627 -385.03742 0 1750100 -385.03743 -385.03743 0.48166894 0.56363792 0.57252104 0.30884785 -385.03743 0 1750200 -385.03743 -385.03743 -0.11142343 -0.46906268 0.073825589 0.060966786 -385.03743 0 1750300 -385.03743 -385.03743 0.059574884 0.047121628 0.06183006 0.069772964 -385.03743 0 1750400 -385.03743 -385.03743 0.0029439478 0.0020822088 0.0034176016 0.003332033 -385.03743 0 1750500 -385.03743 -385.03743 -4.6215708e-05 -5.5464623e-05 -4.7728141e-05 -3.5454358e-05 -385.03743 0 1750600 -385.03743 -385.03743 1.0406624e-06 1.6985687e-06 2.1650873e-06 -7.4166877e-07 -385.03743 0 1750700 -385.03743 -385.03743 -1.6800029e-08 4.4312069e-08 -8.0625592e-08 -1.4086564e-08 -385.03743 0 1750760 -385.03743 -385.03743 -6.3269576e-09 -2.6718186e-09 -1.5843693e-08 -4.6536171e-10 -385.03743 0 Loop time of 1.68445 on 1 procs for 849 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 = -385.036663043 -385.037426935 -385.037426935 Force two-norm initial, final = 0.362887 1.4776e-11 Force max component initial, final = 0.258826 1.22145e-11 Final line search alpha, max atom move = 1 1.22145e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4723 | 1.4723 | 1.4723 | 0.0 | 87.41 Neigh | 0.0707 | 0.0707 | 0.0707 | 0.0 | 4.20 Comm | 0.028421 | 0.028421 | 0.028421 | 0.0 | 1.69 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.06 Other | | 0.1119 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750760 -385.06548 -385.06548 -88.323468 -8.056074 54.871252 -311.78558 -385.06548 0 1750800 -385.06617 -385.06617 1.6341456 3.3535777 -1.9595459 3.5084049 -385.06617 0 1750900 -385.06619 -385.06619 -0.053957129 -0.49166052 -0.12557861 0.45536775 -385.06619 0 1751000 -385.06619 -385.06619 0.04115496 -0.091901685 0.50917089 -0.29380432 -385.06619 0 1751100 -385.06619 -385.06619 -0.21518862 -0.1405306 -0.16897762 -0.33605765 -385.06619 0 1751200 -385.06619 -385.06619 -0.0067467671 -0.011545997 0.0058959526 -0.014590257 -385.06619 0 1751300 -385.06619 -385.06619 -0.00086493237 -0.00015589633 0.007260225 -0.0096991258 -385.06619 0 1751400 -385.06619 -385.06619 -0.00026965641 0.0028780097 -0.001795754 -0.0018912249 -385.06619 0 1751479 -385.06619 -385.06619 -3.9729516e-05 -0.00045879669 0.00041472316 -7.5115016e-05 -385.06619 0 Loop time of 0.908895 on 1 procs for 719 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 = -385.06547614 -385.066193172 -385.066193172 Force two-norm initial, final = 0.260654 5.70432e-07 Force max component initial, final = 0.240415 3.53742e-07 Final line search alpha, max atom move = 1 3.53742e-07 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73596 | 0.73596 | 0.73596 | 0.0 | 80.97 Neigh | 0.028921 | 0.028921 | 0.028921 | 0.0 | 3.18 Comm | 0.022664 | 0.022664 | 0.022664 | 0.0 | 2.49 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.07 Other | | 0.1205 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 Neighbor list builds = 58 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 : 1751479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751479 -385.0365 -385.0365 94.291182 -230.09997 194.74661 318.22691 -385.0365 0 1751500 -385.03719 -385.03719 -6.5522558 -2.0212204 -12.669828 -4.9657195 -385.03719 0 1751600 -385.03725 -385.03725 1.3536141 1.2353245 1.1981494 1.6273685 -385.03725 0 1751700 -385.03725 -385.03725 0.55125633 1.0075586 0.94716863 -0.30095821 -385.03725 0 1751800 -385.03725 -385.03725 0.00051524969 -0.0040141159 0.0099162479 -0.0043563829 -385.03725 0 1751900 -385.03725 -385.03725 0.00011112893 -0.00085038015 -8.4640628e-05 0.0012684076 -385.03725 0 1752000 -385.03725 -385.03725 8.960369e-05 0.00016472018 -1.0457194e-06 0.00010513661 -385.03725 0 1752100 -385.03725 -385.03725 1.3892086e-06 1.0980906e-06 9.0324429e-07 2.1662909e-06 -385.03725 0 1752200 -385.03725 -385.03725 -8.979125e-09 -2.8146982e-06 -7.1738814e-07 3.505149e-06 -385.03725 0 1752300 -385.03725 -385.03725 -2.9576009e-09 -1.376307e-08 -8.861475e-11 4.9788824e-09 -385.03725 0 1752353 -385.03725 -385.03725 2.5699991e-09 5.4205175e-09 -2.2939185e-09 4.5833983e-09 -385.03725 0 Loop time of 0.909232 on 1 procs for 874 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 = -385.036499757 -385.037246521 -385.037246521 Force two-norm initial, final = 0.350897 7.08675e-12 Force max component initial, final = 0.245359 4.18098e-12 Final line search alpha, max atom move = 1 4.18098e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79064 | 0.79064 | 0.79064 | 0.0 | 86.96 Neigh | 0.0094061 | 0.0094061 | 0.0094061 | 0.0 | 1.03 Comm | 0.026052 | 0.026052 | 0.026052 | 0.0 | 2.87 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.10 Other | | 0.08205 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752353 -385.00621 -385.00621 109.14484 -171.77185 171.96953 327.23685 -385.00621 0 1752400 -385.00694 -385.00694 -5.9036678 -14.182626 5.8368456 -9.3652226 -385.00694 0 1752500 -385.00696 -385.00696 -0.35774904 -0.40471078 -0.22258869 -0.44594764 -385.00696 0 1752600 -385.00696 -385.00696 0.040524905 0.15638414 0.0026735946 -0.03748302 -385.00696 0 1752700 -385.00696 -385.00696 -0.038984022 0.024416991 0.13151244 -0.2728815 -385.00696 0 1752800 -385.00696 -385.00696 0.0068414135 -0.018509866 -0.050624093 0.0896582 -385.00696 0 1752900 -385.00696 -385.00696 -0.040283438 -0.0042890595 -0.053400999 -0.063160255 -385.00696 0 1752958 -385.00696 -385.00696 -0.011251109 -0.014820101 -0.01532349 -0.0036097345 -385.00696 0 Loop time of 1.02487 on 1 procs for 605 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 = -385.006205902 -385.006957558 -385.006957558 Force two-norm initial, final = 0.328668 1.67547e-05 Force max component initial, final = 0.252332 1.18156e-05 Final line search alpha, max atom move = 1 1.18156e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87799 | 0.87799 | 0.87799 | 0.0 | 85.67 Neigh | 0.035099 | 0.035099 | 0.035099 | 0.0 | 3.42 Comm | 0.020355 | 0.020355 | 0.020355 | 0.0 | 1.99 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.06 Other | | 0.09063 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 1752958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752958 -384.97749 -384.97749 132.71295 -82.303769 147.94471 332.49789 -384.97749 0 1753000 -384.97813 -384.97813 1.3960661 42.109445 3.7821212 -41.703368 -384.97813 0 1753100 -384.97817 -384.97817 0.75492846 -0.44871112 1.8173636 0.89613289 -384.97817 0 1753200 -384.97817 -384.97817 -0.35735063 -0.57382383 0.13636702 -0.63459508 -384.97817 0 1753300 -384.97817 -384.97817 -0.04484748 0.0037065869 0.026929641 -0.16517867 -384.97817 0 1753400 -384.97817 -384.97817 -0.0011239412 -0.01896899 0.0091185108 0.0064786553 -384.97817 0 1753500 -384.97817 -384.97817 -3.125686e-05 -0.00013960655 -6.6643476e-05 0.00011247944 -384.97817 0 1753600 -384.97817 -384.97817 -3.0193989e-05 -0.00011103248 5.0649599e-05 -3.0199087e-05 -384.97817 0 1753700 -384.97817 -384.97817 1.8899064e-07 -1.0462473e-06 1.9489831e-06 -3.3576387e-07 -384.97817 0 1753743 -384.97817 -384.97817 1.0640241e-09 -1.4105745e-08 -3.0579391e-08 4.7877207e-08 -384.97817 0 Loop time of 1.08222 on 1 procs for 785 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 = -384.977491598 -384.978165555 -384.978165555 Force two-norm initial, final = 0.302013 4.92346e-11 Force max component initial, final = 0.256416 3.69197e-11 Final line search alpha, max atom move = 1 3.69197e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92536 | 0.92536 | 0.92536 | 0.0 | 85.51 Neigh | 0.030512 | 0.030512 | 0.030512 | 0.0 | 2.82 Comm | 0.042994 | 0.042994 | 0.042994 | 0.0 | 3.97 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.08 Other | | 0.08229 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 57 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 : 1753743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753743 -384.95277 -384.95277 139.29874 -0.42711779 115.48046 302.84288 -384.95277 0 1753800 -384.95327 -384.95327 -0.75241187 -0.46433009 -0.18725495 -1.6056506 -384.95327 0 1753900 -384.95328 -384.95328 0.056252787 0.74623283 0.87612195 -1.4535964 -384.95328 0 1754000 -384.95328 -384.95328 0.1107313 0.0092876377 0.099896317 0.22300993 -384.95328 0 1754100 -384.95328 -384.95328 0.0046094149 0.0075138376 0.0062552141 5.9192829e-05 -384.95328 0 1754200 -384.95328 -384.95328 0.00042118552 0.00070433929 0.00033858812 0.00022062915 -384.95328 0 1754300 -384.95328 -384.95328 2.6441459e-05 2.9636023e-05 2.3743063e-05 2.5945292e-05 -384.95328 0 1754400 -384.95328 -384.95328 8.4846702e-06 9.3689937e-06 7.7210325e-06 8.3639842e-06 -384.95328 0 1754500 -384.95328 -384.95328 2.1356169e-07 1.8204548e-07 2.26697e-07 2.3194259e-07 -384.95328 0 1754559 -384.95328 -384.95328 2.6047545e-08 3.328854e-08 1.2224978e-08 3.2629117e-08 -384.95328 0 Loop time of 1.42743 on 1 procs for 816 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 = -384.952774725 -384.95328108 -384.95328108 Force two-norm initial, final = 0.26149 3.75022e-11 Force max component initial, final = 0.233576 2.56793e-11 Final line search alpha, max atom move = 1 2.56793e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2383 | 1.2383 | 1.2383 | 0.0 | 86.75 Neigh | 0.027061 | 0.027061 | 0.027061 | 0.0 | 1.90 Comm | 0.04255 | 0.04255 | 0.04255 | 0.0 | 2.98 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.07 Other | | 0.1185 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 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 : 1754559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754559 -384.93411 -384.93411 123.27293 45.83912 79.227422 244.75223 -384.93411 0 1754600 -384.93439 -384.93439 -11.699595 -29.122084 -1.5288411 -4.4478587 -384.93439 0 1754700 -384.93441 -384.93441 1.1347544 0.86675648 2.2313774 0.30612926 -384.93441 0 1754800 -384.93441 -384.93441 0.098235106 0.81941468 -0.24423258 -0.28047678 -384.93441 0 1754900 -384.93441 -384.93441 0.52667886 0.52996642 0.61810838 0.43196179 -384.93441 0 1755000 -384.93441 -384.93441 0.13253638 0.1137437 0.17499181 0.10887363 -384.93441 0 1755100 -384.93441 -384.93441 0.040701953 0.034206884 0.047332477 0.040566498 -384.93441 0 1755200 -384.93441 -384.93441 0.0011710403 0.0023572236 0.011654677 -0.01049878 -384.93441 0 1755300 -384.93441 -384.93441 4.8002102e-05 -0.00094927716 0.00080567632 0.00028760714 -384.93441 0 1755400 -384.93441 -384.93441 9.6453797e-07 2.6057052e-05 -3.3963618e-05 1.080018e-05 -384.93441 0 1755500 -384.93441 -384.93441 -1.3668933e-10 -7.854118e-08 1.0981514e-07 -3.168403e-08 -384.93441 0 1755563 -384.93441 -384.93441 -1.1495596e-08 -7.7336049e-09 -3.523459e-08 8.4814069e-09 -384.93441 0 Loop time of 2.34084 on 1 procs for 1004 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 = -384.93410818 -384.934408396 -384.934408396 Force two-norm initial, final = 0.208945 2.86698e-11 Force max component initial, final = 0.188799 2.71836e-11 Final line search alpha, max atom move = 1 2.71836e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9984 | 1.9984 | 1.9984 | 0.0 | 85.37 Neigh | 0.035804 | 0.035804 | 0.035804 | 0.0 | 1.53 Comm | 0.10252 | 0.10252 | 0.10252 | 0.0 | 4.38 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.0011566 | 0.0011566 | 0.0011566 | 0.0 | 0.05 Other | | 0.2027 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 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 : 1755563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755563 -384.92307 -384.92307 84.802881 49.041432 40.450034 164.91718 -384.92307 0 1755600 -384.92317 -384.92317 -14.251036 -32.867975 4.4013258 -14.286459 -384.92317 0 1755700 -384.92318 -384.92318 -0.040734089 -0.12624387 0.065494563 -0.06145296 -384.92318 0 1755800 -384.92318 -384.92318 -0.44182424 -0.6115554 -0.46282204 -0.25109528 -384.92318 0 1755900 -384.92318 -384.92318 -0.0017613742 -0.003304981 0.018315612 -0.020294753 -384.92318 0 1756000 -384.92318 -384.92318 6.6919865e-05 -2.3867288e-05 0.00015900503 6.5621848e-05 -384.92318 0 1756100 -384.92318 -384.92318 9.564321e-08 1.267588e-06 -8.6324334e-07 -1.1741499e-07 -384.92318 0 1756200 -384.92318 -384.92318 -2.3248506e-09 -6.7446099e-09 -1.7252611e-09 1.4953191e-09 -384.92318 0 1756214 -384.92318 -384.92318 2.079077e-09 -6.8678104e-09 -1.2000847e-10 1.322505e-08 -384.92318 0 Loop time of 1.21587 on 1 procs for 651 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 = -384.923069158 -384.923176247 -384.923176247 Force two-norm initial, final = 0.139699 1.18177e-11 Force max component initial, final = 0.127232 1.02029e-11 Final line search alpha, max atom move = 1 1.02029e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0155 | 1.0155 | 1.0155 | 0.0 | 83.52 Neigh | 0.025879 | 0.025879 | 0.025879 | 0.0 | 2.13 Comm | 0.036878 | 0.036878 | 0.036878 | 0.0 | 3.03 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.06 Other | | 0.1368 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 1756214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756214 -384.92037 -384.92037 25.22083 20.221748 -3.7356592 59.176401 -384.92037 0 1756300 -384.92039 -384.92039 0.51548762 1.8359356 0.90360789 -1.1930806 -384.92039 0 1756400 -384.92039 -384.92039 1.063551 0.82017426 0.67971202 1.6907667 -384.92039 0 1756500 -384.92039 -384.92039 -0.064111676 0.19335659 -0.27646878 -0.10922284 -384.92039 0 1756600 -384.92039 -384.92039 0.020181 0.043635146 0.025040319 -0.0081324658 -384.92039 0 1756678 -384.92039 -384.92039 0.00010928955 -0.00014540971 -0.00014084629 0.00061412465 -384.92039 0 Loop time of 0.83859 on 1 procs for 464 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 = -384.920372205 -384.920385489 -384.920385489 Force two-norm initial, final = 0.049416 5.78331e-07 Force max component initial, final = 0.0456576 4.73821e-07 Final line search alpha, max atom move = 1 4.73821e-07 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73227 | 0.73227 | 0.73227 | 0.0 | 87.32 Neigh | 0.0017052 | 0.0017052 | 0.0017052 | 0.0 | 0.20 Comm | 0.028577 | 0.028577 | 0.028577 | 0.0 | 3.41 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.06 Other | | 0.07547 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 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 : 1756678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756678 -384.92572 -384.92572 -38.482508 -13.501344 -46.220849 -55.72533 -384.92572 0 1756700 -384.92579 -384.92579 1.0555042 7.1223408 -0.83917301 -3.1166551 -384.92579 0 1756800 -384.92579 -384.92579 0.31899465 0.66599407 0.23976592 0.051223967 -384.92579 0 1756900 -384.92579 -384.92579 -0.15404941 0.66498587 -0.86434647 -0.26278762 -384.92579 0 1757000 -384.92579 -384.92579 0.16441714 0.22303691 0.059773707 0.21044082 -384.92579 0 1757100 -384.92579 -384.92579 0.00053803784 0.00066874074 0.00039294891 0.00055242388 -384.92579 0 1757200 -384.92579 -384.92579 8.1255873e-07 7.3273378e-07 9.0078228e-07 8.0416012e-07 -384.92579 0 1757287 -384.92579 -384.92579 4.9653206e-08 5.5199259e-08 5.4483848e-08 3.9276511e-08 -384.92579 0 Loop time of 1.51658 on 1 procs for 609 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 = -384.925723719 -384.925789521 -384.925789521 Force two-norm initial, final = 0.0644918 6.8504e-11 Force max component initial, final = 0.0429959 4.25884e-11 Final line search alpha, max atom move = 1 4.25884e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.32 | 1.32 | 1.32 | 0.0 | 87.04 Neigh | 0.026232 | 0.026232 | 0.026232 | 0.0 | 1.73 Comm | 0.0221 | 0.0221 | 0.0221 | 0.0 | 1.46 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.05 Other | | 0.1474 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 1757287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757287 -384.93809 -384.93809 -93.234338 -23.588006 -84.343622 -171.77139 -384.93809 0 1757300 -384.93831 -384.93831 -9.6844427 -15.745588 -13.159739 -0.14800065 -384.93831 0 1757400 -384.93835 -384.93835 0.19691568 0.091402402 -1.3133618 1.8127064 -384.93835 0 1757500 -384.93835 -384.93835 -0.062978671 0.31874311 -0.22691303 -0.2807661 -384.93835 0 1757600 -384.93835 -384.93835 -0.1913355 -0.23381654 -0.17051703 -0.16967294 -384.93835 0 1757700 -384.93835 -384.93835 0.084320814 0.11601797 0.05543687 0.081507599 -384.93835 0 1757800 -384.93835 -384.93835 -0.001551373 -0.0018857113 -0.0021612236 -0.00060718395 -384.93835 0 1757900 -384.93835 -384.93835 0.0038849164 0.0051360947 0.0033541427 0.0031645119 -384.93835 0 1758000 -384.93835 -384.93835 4.6838893e-06 5.3669525e-06 3.0314182e-06 5.6532973e-06 -384.93835 0 1758092 -384.93835 -384.93835 -1.5812668e-07 2.0684204e-08 -1.3667783e-07 -3.583864e-07 -384.93835 0 Loop time of 1.40683 on 1 procs for 805 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 = -384.938092274 -384.938346284 -384.938346284 Force two-norm initial, final = 0.158914 2.98911e-10 Force max component initial, final = 0.132528 2.76506e-10 Final line search alpha, max atom move = 1 2.76506e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1602 | 1.1602 | 1.1602 | 0.0 | 82.47 Neigh | 0.050224 | 0.050224 | 0.050224 | 0.0 | 3.57 Comm | 0.044365 | 0.044365 | 0.044365 | 0.0 | 3.15 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.07 Other | | 0.1508 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 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 : 1758092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758092 -384.95622 -384.95622 -130.79377 4.9623674 -118.46034 -278.88334 -384.95622 0 1758100 -384.95661 -384.95661 11.279034 25.715591 -11.154117 19.275628 -384.95661 0 1758200 -384.95676 -384.95676 1.462252 -0.20702512 3.1951766 1.3986044 -384.95676 0 1758300 -384.95677 -384.95677 -1.2417629 0.17767568 -1.5462798 -2.3566845 -384.95677 0 1758400 -384.95677 -384.95677 -0.12361989 0.085634125 -0.29150597 -0.16498783 -384.95677 0 1758500 -384.95677 -384.95677 -0.0021477913 0.0044803013 -0.0085058437 -0.0024178316 -384.95677 0 1758600 -384.95677 -384.95677 -0.00055090612 -0.001158361 0.00027811492 -0.00077247233 -384.95677 0 1758700 -384.95677 -384.95677 -9.8751123e-07 -9.4555015e-07 2.978515e-06 -4.9954985e-06 -384.95677 0 1758800 -384.95677 -384.95677 -5.9924136e-08 -3.5404822e-08 -1.0294542e-07 -4.1422165e-08 -384.95677 0 1758829 -384.95677 -384.95677 -2.6866619e-08 -8.1367808e-08 2.4135405e-08 -2.3367453e-08 -384.95677 0 Loop time of 1.37304 on 1 procs for 737 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 = -384.95622332 -384.956766673 -384.956766673 Force two-norm initial, final = 0.24619 6.83263e-11 Force max component initial, final = 0.215147 6.27594e-11 Final line search alpha, max atom move = 1 6.27594e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.139 | 1.139 | 1.139 | 0.0 | 82.95 Neigh | 0.026594 | 0.026594 | 0.026594 | 0.0 | 1.94 Comm | 0.05137 | 0.05137 | 0.05137 | 0.0 | 3.74 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.06 Other | | 0.1551 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 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 : 1758829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758829 -384.97891 -384.97891 -144.55635 66.144368 -147.55837 -352.25503 -384.97891 0 1758900 -384.9797 -384.9797 -18.254512 -1.7199217 -36.905135 -16.13848 -384.9797 0 1759000 -384.97972 -384.97972 0.37034207 -0.30554478 -0.14456074 1.5611317 -384.97972 0 1759100 -384.97972 -384.97972 -0.068899253 0.55463716 -0.085902112 -0.67543281 -384.97972 0 1759200 -384.97972 -384.97972 -0.010143002 -0.019336753 0.015453265 -0.026545518 -384.97972 0 1759300 -384.97972 -384.97972 -0.00054570399 0.0013270797 -0.0051229441 0.0021587525 -384.97972 0 1759400 -384.97972 -384.97972 0.00030730976 0.00020206386 0.0004407318 0.00027913363 -384.97972 0 1759453 -384.97972 -384.97972 -9.0607357e-07 -1.3684433e-05 8.2212263e-06 2.7449857e-06 -384.97972 0 Loop time of 0.636638 on 1 procs for 624 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 = -384.978905458 -384.979718767 -384.979718767 Force two-norm initial, final = 0.312203 2.70694e-08 Force max component initial, final = 0.271708 1.05522e-08 Final line search alpha, max atom move = 1 1.05522e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5264 | 0.5264 | 0.5264 | 0.0 | 82.68 Neigh | 0.036401 | 0.036401 | 0.036401 | 0.0 | 5.72 Comm | 0.019129 | 0.019129 | 0.019129 | 0.0 | 3.00 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.09 Other | | 0.05403 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 76 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 : 1759453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759453 -385.00442 -385.00442 -146.81192 133.55135 -177.59001 -396.39712 -385.00442 0 1759500 -385.00535 -385.00535 12.221291 15.218286 7.9146679 13.530919 -385.00535 0 1759600 -385.0054 -385.0054 2.3980521 4.5574766 0.77324497 1.8634348 -385.0054 0 1759700 -385.0054 -385.0054 -1.7017508 -2.3610281 -0.85602463 -1.8881998 -385.0054 0 1759800 -385.0054 -385.0054 -0.084634754 -0.091241578 -0.11588612 -0.046776569 -385.0054 0 1759900 -385.0054 -385.0054 -0.00079878733 -0.0004509479 -0.00047589107 -0.001469523 -385.0054 0 1760000 -385.0054 -385.0054 -2.6497126e-06 -3.9571792e-06 -6.3817948e-06 2.3898363e-06 -385.0054 0 1760100 -385.0054 -385.0054 -1.002569e-06 -1.1432107e-06 -1.0142541e-06 -8.5024203e-07 -385.0054 0 1760187 -385.0054 -385.0054 -2.3608041e-10 3.9075195e-09 -6.9110373e-10 -3.924657e-09 -385.0054 0 Loop time of 1.2143 on 1 procs for 734 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 = -385.004423634 -385.005399378 -385.005399378 Force two-norm initial, final = 0.363696 8.0325e-12 Force max component initial, final = 0.305706 3.02708e-12 Final line search alpha, max atom move = 1 3.02708e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0487 | 1.0487 | 1.0487 | 0.0 | 86.36 Neigh | 0.025988 | 0.025988 | 0.025988 | 0.0 | 2.14 Comm | 0.038285 | 0.038285 | 0.038285 | 0.0 | 3.15 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.06 Other | | 0.1005 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1760187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760187 -385.03007 -385.03007 -126.41443 190.28601 -197.20369 -372.32561 -385.03007 0 1760200 -385.03076 -385.03076 -16.807322 -99.356876 106.68705 -57.75214 -385.03076 0 1760300 -385.03097 -385.03097 4.4609761 5.8513424 -4.8207209 12.352307 -385.03097 0 1760400 -385.03098 -385.03098 0.74996508 3.5440906 -0.61805269 -0.67614263 -385.03098 0 1760500 -385.03098 -385.03098 -0.44904014 -0.11481883 -0.53098253 -0.70131906 -385.03098 0 1760600 -385.03098 -385.03098 0.0020544617 0.020064805 -0.030046721 0.016145301 -385.03098 0 1760700 -385.03098 -385.03098 -0.00024797383 -0.00017806005 0.00021927162 -0.00078513307 -385.03098 0 1760800 -385.03098 -385.03098 -5.4286356e-06 -1.7059115e-05 -1.526509e-05 1.6038298e-05 -385.03098 0 1760900 -385.03098 -385.03098 6.4168849e-07 1.598833e-05 9.3339964e-06 -2.3397261e-05 -385.03098 0 1760938 -385.03098 -385.03098 2.1110024e-06 2.3824844e-06 1.9325184e-06 2.0180044e-06 -385.03098 0 Loop time of 1.80537 on 1 procs for 751 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 = -385.030068435 -385.030979231 -385.030979231 Force two-norm initial, final = 0.36791 2.94891e-09 Force max component initial, final = 0.287091 1.83624e-09 Final line search alpha, max atom move = 1 1.83624e-09 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5139 | 1.5139 | 1.5139 | 0.0 | 83.86 Neigh | 0.054933 | 0.054933 | 0.054933 | 0.0 | 3.04 Comm | 0.079964 | 0.079964 | 0.079964 | 0.0 | 4.43 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.05 Other | | 0.1555 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1760938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760938 -385.05177 -385.05177 -92.98274 224.64824 -210.51627 -293.08019 -385.05177 0 1761000 -385.05235 -385.05235 37.571696 38.015302 35.618091 39.081694 -385.05235 0 1761100 -385.05237 -385.05237 -2.1092058 -4.1767648 -4.3184397 2.1675872 -385.05237 0 1761200 -385.05237 -385.05237 0.12662161 0.05161112 0.11350266 0.21475107 -385.05237 0 1761300 -385.05237 -385.05237 -0.0032376165 -0.021401871 -0.013714005 0.025403026 -385.05237 0 1761400 -385.05237 -385.05237 0.0056273087 0.01224908 0.0079055135 -0.0032726677 -385.05237 0 1761500 -385.05237 -385.05237 -6.0776555e-05 4.3672391e-05 -0.00013874385 -8.7258205e-05 -385.05237 0 1761600 -385.05237 -385.05237 4.2953956e-06 6.9212267e-06 2.4840577e-06 3.4809026e-06 -385.05237 0 1761700 -385.05237 -385.05237 4.9518433e-08 2.3256162e-09 -8.2506661e-08 2.2873634e-07 -385.05237 0 1761800 -385.05237 -385.05237 4.410166e-08 3.662774e-08 3.521485e-08 6.0462389e-08 -385.05237 0 1761810 -385.05237 -385.05237 4.6876019e-10 -2.9778414e-09 4.2527523e-10 3.9588467e-09 -385.05237 0 Loop time of 1.41825 on 1 procs for 872 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 = -385.051768849 -385.05236828 -385.05236828 Force two-norm initial, final = 0.335826 5.38118e-12 Force max component initial, final = 0.22595 3.0524e-12 Final line search alpha, max atom move = 1 3.0524e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2396 | 1.2396 | 1.2396 | 0.0 | 87.41 Neigh | 0.017698 | 0.017698 | 0.017698 | 0.0 | 1.25 Comm | 0.029283 | 0.029283 | 0.029283 | 0.0 | 2.06 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.07 Other | | 0.1305 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 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 : 1761810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761810 -385.06456 -385.06456 -41.484405 238.11626 -210.77244 -151.79704 -385.06456 0 1761900 -385.06478 -385.06478 -0.5795071 -0.72579688 0.65366632 -1.6663907 -385.06478 0 1762000 -385.06478 -385.06478 1.1772254 1.3765965 1.0867424 1.0683374 -385.06478 0 1762100 -385.06478 -385.06478 -0.045312572 -0.033364339 0.065795291 -0.16836867 -385.06478 0 1762200 -385.06478 -385.06478 -0.015129654 -0.03254997 -0.017880235 0.0050412427 -385.06478 0 1762300 -385.06478 -385.06478 -0.025572947 -0.037313225 -0.026349203 -0.013056413 -385.06478 0 1762400 -385.06478 -385.06478 -0.0024366856 -0.0037903618 -0.0078744373 0.0043547422 -385.06478 0 1762500 -385.06478 -385.06478 -0.00087237349 -0.00066451478 -0.00067778244 -0.0012748232 -385.06478 0 1762600 -385.06478 -385.06478 -1.1523766e-10 8.9972471e-08 -4.462808e-08 -4.5690104e-08 -385.06478 0 1762697 -385.06478 -385.06478 1.0304619e-08 3.4164292e-09 9.4093113e-09 1.8088115e-08 -385.06478 0 Loop time of 1.46139 on 1 procs for 887 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 = -385.064558253 -385.064782409 -385.064782409 Force two-norm initial, final = 0.274892 1.59899e-11 Force max component initial, final = 0.183555 1.39443e-11 Final line search alpha, max atom move = 1 1.39443e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2904 | 1.2904 | 1.2904 | 0.0 | 88.30 Neigh | 0.007952 | 0.007952 | 0.007952 | 0.0 | 0.54 Comm | 0.043994 | 0.043994 | 0.043994 | 0.0 | 3.01 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0010853 | 0.0010853 | 0.0010853 | 0.0 | 0.07 Other | | 0.1178 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 1762697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762697 -385.06386 -385.06386 29.821494 234.5574 -193.63457 48.541647 -385.06386 0 1762700 -385.06391 -385.06391 24.95973 17.530094 -0.045163817 57.394261 -385.06391 0 1762800 -385.06394 -385.06394 -0.81682801 -0.25707834 -1.210237 -0.9831687 -385.06394 0 1762900 -385.06394 -385.06394 0.68809363 0.88453215 -0.73466426 1.914413 -385.06394 0 1763000 -385.06394 -385.06394 0.30960459 0.43796653 0.010966733 0.4798805 -385.06394 0 1763100 -385.06394 -385.06394 0.34385428 0.83329088 0.43031116 -0.2320392 -385.06394 0 1763200 -385.06394 -385.06394 0.01392178 0.038299296 -0.0079915844 0.01145763 -385.06394 0 1763300 -385.06394 -385.06394 0.009781503 -0.0075322278 0.0088364516 0.028040285 -385.06394 0 1763400 -385.06394 -385.06394 0.0021610065 -0.10851096 0.1148512 0.00014277551 -385.06394 0 1763500 -385.06394 -385.06394 1.5330361e-05 -7.0043749e-05 2.0434209e-05 9.5600624e-05 -385.06394 0 1763560 -385.06394 -385.06394 7.2476847e-05 6.4050931e-05 7.6064513e-05 7.7315096e-05 -385.06394 0 Loop time of 1.56238 on 1 procs for 863 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 = -385.063860186 -385.063940428 -385.063940428 Force two-norm initial, final = 0.238056 1.05523e-07 Force max component initial, final = 0.180801 5.95961e-08 Final line search alpha, max atom move = 1 5.95961e-08 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3966 | 1.3966 | 1.3966 | 0.0 | 89.39 Neigh | 0.0027659 | 0.0027659 | 0.0027659 | 0.0 | 0.18 Comm | 0.030553 | 0.030553 | 0.030553 | 0.0 | 1.96 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.0010846 | 0.0010846 | 0.0010846 | 0.0 | 0.07 Other | | 0.1312 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 1763560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763560 -385.04684 -385.04684 110.26979 210.81437 -161.21059 281.20558 -385.04684 0 1763600 -385.04731 -385.04731 -12.449683 -26.160451 2.732604 -13.921203 -385.04731 0 1763700 -385.04733 -385.04733 1.2637196 0.90922464 1.5328383 1.3490959 -385.04733 0 1763800 -385.04733 -385.04733 -0.066097079 0.0042819509 -0.10143213 -0.10114106 -385.04733 0 1763900 -385.04734 -385.04734 -0.067939821 -0.081605606 -0.09564546 -0.026568397 -385.04734 0 1764000 -385.04734 -385.04734 0.010230844 -0.014509043 0.046902319 -0.0017007428 -385.04734 0 1764071 -385.04734 -385.04734 -0.00013988276 -0.00013141603 -0.00033185609 4.3623844e-05 -385.04734 0 Loop time of 1.07256 on 1 procs for 511 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 = -385.046843601 -385.047335144 -385.047335144 Force two-norm initial, final = 0.30576 4.844e-07 Force max component initial, final = 0.216765 2.559e-07 Final line search alpha, max atom move = 1 2.559e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91652 | 0.91652 | 0.91652 | 0.0 | 85.45 Neigh | 0.040453 | 0.040453 | 0.040453 | 0.0 | 3.77 Comm | 0.045293 | 0.045293 | 0.045293 | 0.0 | 4.22 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.06 Other | | 0.06952 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 1764071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764071 -385.01358 -385.01358 186.94664 168.89365 -120.00758 511.95383 -385.01358 0 1764100 -385.01497 -385.01497 -59.791344 -12.000337 -98.566155 -68.80754 -385.01497 0 1764200 -385.0151 -385.0151 2.3761494 4.442218 1.758709 0.9275214 -385.0151 0 1764300 -385.0151 -385.0151 1.7434787 0.067069691 6.7212037 -1.5578373 -385.0151 0 1764400 -385.0151 -385.0151 -0.015514234 0.040581206 -0.073422767 -0.013701141 -385.0151 0 1764500 -385.0151 -385.0151 0.064142012 -0.00056658419 0.01058383 0.18240879 -385.0151 0 1764600 -385.0151 -385.0151 -0.044290528 -0.018105177 -0.045597067 -0.069169338 -385.0151 0 1764700 -385.0151 -385.0151 0.0039130685 0.0038879237 0.0028083455 0.0050429363 -385.0151 0 1764800 -385.0151 -385.0151 -0.0013557866 -0.0013662834 -0.0012743775 -0.0014266989 -385.0151 0 1764900 -385.0151 -385.0151 -3.0235608e-07 -1.7445407e-06 1.9944489e-06 -1.1569765e-06 -385.0151 0 1764982 -385.0151 -385.0151 1.1576644e-09 1.8184772e-09 -5.580752e-10 2.2125912e-09 -385.0151 0 Loop time of 1.21135 on 1 procs for 911 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 = -385.013583748 -385.015102236 -385.015102236 Force two-norm initial, final = 0.44425 5.08322e-12 Force max component initial, final = 0.394683 1.70549e-12 Final line search alpha, max atom move = 1 1.70549e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0264 | 1.0264 | 1.0264 | 0.0 | 84.73 Neigh | 0.041753 | 0.041753 | 0.041753 | 0.0 | 3.45 Comm | 0.027061 | 0.027061 | 0.027061 | 0.0 | 2.23 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.07 Other | | 0.1151 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 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 : 1764982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764982 -384.96704 -384.96704 239.7689 107.82395 -79.735235 691.21798 -384.96704 0 1765000 -384.96951 -384.96951 -119.74948 -17.685593 -213.9641 -127.59875 -384.96951 0 1765100 -384.96981 -384.96981 0.42110964 1.3689675 3.3462052 -3.4518438 -384.96981 0 1765200 -384.96981 -384.96981 -0.029336059 0.69456865 0.97005223 -1.7526291 -384.96981 0 1765300 -384.96981 -384.96981 -1.4118899 -0.26499537 -1.9662643 -2.0044101 -384.96981 0 1765400 -384.96981 -384.96981 -0.002933448 0.081003858 -0.20705009 0.11724589 -384.96981 0 1765500 -384.96981 -384.96981 -0.00074891709 0.060607266 -0.028302137 -0.03455188 -384.96981 0 1765600 -384.96981 -384.96981 -0.01020193 -0.014658094 -0.016511179 0.00056348301 -384.96981 0 1765700 -384.96981 -384.96981 4.4683447e-06 8.7949402e-05 -3.5873465e-05 -3.8670902e-05 -384.96981 0 1765727 -384.96981 -384.96981 0.00049150425 0.00047313423 0.00049766728 0.00050371124 -384.96981 0 Loop time of 0.793359 on 1 procs for 745 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 = -384.96704484 -384.969814797 -384.969814797 Force two-norm initial, final = 0.570885 6.76441e-07 Force max component initial, final = 0.532991 3.88322e-07 Final line search alpha, max atom move = 1 3.88322e-07 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67988 | 0.67988 | 0.67988 | 0.0 | 85.70 Neigh | 0.021425 | 0.021425 | 0.021425 | 0.0 | 2.70 Comm | 0.022694 | 0.022694 | 0.022694 | 0.0 | 2.86 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.10 Other | | 0.06843 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 44 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 : 1765727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765727 -384.91147 -384.91147 267.58404 40.068535 -43.622144 806.30574 -384.91147 0 1765800 -384.91521 -384.91521 2.397422 15.125799 -3.3982159 -4.5353171 -384.91521 0 1765900 -384.91525 -384.91525 -0.46858474 -0.8225371 -0.12636285 -0.45685428 -384.91525 0 1766000 -384.91525 -384.91525 -0.65034916 0.22397646 -1.5321029 -0.64292102 -384.91525 0 1766100 -384.91525 -384.91525 0.14757561 0.34261182 0.20773236 -0.10761735 -384.91525 0 1766200 -384.91525 -384.91525 0.1460979 0.098547917 0.1820047 0.15774109 -384.91525 0 1766300 -384.91525 -384.91525 0.0039837272 -0.002144062 0.015525897 -0.0014306536 -384.91525 0 1766400 -384.91525 -384.91525 0.0045684088 -0.0013398132 0.0065062628 0.0085387767 -384.91525 0 1766500 -384.91525 -384.91525 -0.00012705672 -0.00022842172 -0.00012965088 -2.3097558e-05 -384.91525 0 1766600 -384.91525 -384.91525 1.08882e-08 -1.0532515e-07 1.3145654e-07 6.5332144e-09 -384.91525 0 1766613 -384.91525 -384.91525 8.1540308e-09 4.5980522e-08 3.8906554e-08 -6.0424984e-08 -384.91525 0 Loop time of 1.29916 on 1 procs for 886 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 = -384.911472433 -384.915251263 -384.915251263 Force two-norm initial, final = 0.658789 6.67903e-11 Force max component initial, final = 0.62189 4.65941e-11 Final line search alpha, max atom move = 1 4.65941e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1114 | 1.1114 | 1.1114 | 0.0 | 85.55 Neigh | 0.037693 | 0.037693 | 0.037693 | 0.0 | 2.90 Comm | 0.040191 | 0.040191 | 0.040191 | 0.0 | 3.09 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.07 Other | | 0.1088 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1766613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766613 -384.85108 -384.85108 271.19262 -24.767413 -16.604409 854.94968 -384.85108 0 1766700 -384.85533 -384.85533 52.322351 7.5894267 59.197997 90.17963 -384.85533 0 1766800 -384.85536 -384.85536 1.9947074 2.8097241 3.277632 -0.10323387 -384.85536 0 1766900 -384.85536 -384.85536 -0.44072225 -1.6458153 0.015852731 0.30779581 -384.85536 0 1767000 -384.85536 -384.85536 0.012099477 0.028531516 0.039627915 -0.031860999 -384.85536 0 1767100 -384.85536 -384.85536 0.046220586 -0.032375659 0.082280377 0.088757041 -384.85536 0 1767200 -384.85536 -384.85536 0.044241746 0.031345102 0.081576533 0.019803602 -384.85536 0 1767300 -384.85536 -384.85536 0.013038682 0.034452118 -0.0076262899 0.012290217 -384.85536 0 1767400 -384.85536 -384.85536 0.031137229 0.042771783 0.014840568 0.035799335 -384.85536 0 1767500 -384.85536 -384.85536 0.012842663 0.0071395306 0.0061532293 0.025235228 -384.85536 0 1767594 -384.85536 -384.85536 0.003746898 0.00039193769 0.016674238 -0.005825482 -384.85536 0 Loop time of 1.94824 on 1 procs for 981 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 = -384.851083514 -384.855358856 -384.855358856 Force two-norm initial, final = 0.699355 1.38273e-05 Force max component initial, final = 0.659594 1.2868e-05 Final line search alpha, max atom move = 1 1.2868e-05 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7015 | 1.7015 | 1.7015 | 0.0 | 87.33 Neigh | 0.057533 | 0.057533 | 0.057533 | 0.0 | 2.95 Comm | 0.032741 | 0.032741 | 0.032741 | 0.0 | 1.68 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 0.06 Other | | 0.1552 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1767594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767594 -384.78951 -384.78951 262.15412 -76.819404 -1.496232 864.77799 -384.78951 0 1767600 -384.79275 -384.79275 18.189437 56.797843 18.720044 -20.949576 -384.79275 0 1767700 -384.79382 -384.79382 -31.287451 -47.334278 5.4038024 -51.931877 -384.79382 0 1767800 -384.79383 -384.79383 0.2569983 0.94091314 -0.1608095 -0.0091087278 -384.79383 0 1767900 -384.79383 -384.79383 1.5068645 1.000584 0.54170828 2.9783011 -384.79383 0 1768000 -384.79383 -384.79383 0.20369209 0.45682565 -0.010800852 0.16505148 -384.79383 0 1768100 -384.79384 -384.79384 0.16140234 -0.084458137 0.31988706 0.24877809 -384.79384 0 1768200 -384.79384 -384.79384 0.22924287 0.5277475 0.085072277 0.074908819 -384.79384 0 1768300 -384.79384 -384.79384 0.0057703387 0.025787966 0.0015406686 -0.010017618 -384.79384 0 1768400 -384.79384 -384.79384 0.0059906373 -0.016916923 0.013193615 0.02169522 -384.79384 0 1768500 -384.79384 -384.79384 0.005648581 0.0086706126 0.020793889 -0.012518759 -384.79384 0 1768600 -384.79384 -384.79384 0.0052491408 0.0054916579 0.0085691671 0.0016865975 -384.79384 0 1768700 -384.79384 -384.79384 0.00017266918 0.00079946335 0.00016537424 -0.00044683004 -384.79384 0 1768800 -384.79384 -384.79384 8.5121869e-08 5.8173602e-06 -4.2675556e-06 -1.2944389e-06 -384.79384 0 1768900 -384.79384 -384.79384 7.0422543e-08 2.2685127e-08 1.2446888e-07 6.4113625e-08 -384.79384 0 1768934 -384.79384 -384.79384 2.7245448e-08 2.7927833e-08 3.533937e-08 1.8469142e-08 -384.79384 0 Loop time of 2.1323 on 1 procs for 1340 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.789510867 -384.793835055 -384.793835055 Force two-norm initial, final = 0.710428 3.80842e-11 Force max component initial, final = 0.66737 2.72792e-11 Final line search alpha, max atom move = 1 2.72792e-11 Iterations, force evaluations = 1340 2680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7637 | 1.7637 | 1.7637 | 0.0 | 82.71 Neigh | 0.038182 | 0.038182 | 0.038182 | 0.0 | 1.79 Comm | 0.080227 | 0.080227 | 0.080227 | 0.0 | 3.76 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.01 Modify | 0.0014088 | 0.0014088 | 0.0014088 | 0.0 | 0.07 Other | | 0.2485 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 73 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1768934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768934 -384.72982 -384.72982 250.58816 -108.49604 5.0437978 855.21672 -384.72982 0 1769000 -384.73388 -384.73388 -16.054889 -15.13681 -15.533967 -17.493889 -384.73388 0 1769100 -384.73396 -384.73396 -0.67922478 -0.8471064 -0.93154164 -0.25902632 -384.73396 0 1769200 -384.73396 -384.73396 0.0029840571 0.2829243 -0.23276422 -0.04120791 -384.73396 0 1769258 -384.73396 -384.73396 -0.014901586 0.016660326 -0.0020907789 -0.059274306 -384.73396 0 Loop time of 0.389407 on 1 procs for 324 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 = -384.729820059 -384.733961082 -384.733961082 Force two-norm initial, final = 0.704082 5.90358e-05 Force max component initial, final = 0.660176 4.57476e-05 Final line search alpha, max atom move = 1 4.57476e-05 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30928 | 0.30928 | 0.30928 | 0.0 | 79.42 Neigh | 0.038615 | 0.038615 | 0.038615 | 0.0 | 9.92 Comm | 0.011226 | 0.011226 | 0.011226 | 0.0 | 2.88 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.09 Other | | 0.02986 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769258 -384.67476 -384.67476 235.19211 -120.57274 6.5975171 819.55156 -384.67476 0 1769300 -384.67825 -384.67825 17.343243 23.022133 11.626165 17.381429 -384.67825 0 1769400 -384.67838 -384.67838 -1.1743643 -7.8873075 -5.8318376 10.196052 -384.67838 0 1769500 -384.67838 -384.67838 0.92692019 3.9443096 -2.806934 1.6433849 -384.67838 0 1769600 -384.67838 -384.67838 -0.082063041 0.55371338 -0.64390679 -0.15599571 -384.67838 0 1769700 -384.67838 -384.67838 0.079119322 -0.26262373 0.059956148 0.44002555 -384.67838 0 1769800 -384.67838 -384.67838 0.00033661975 0.067799829 -0.037246612 -0.029543358 -384.67838 0 1769900 -384.67838 -384.67838 -0.012247367 0.043068002 0.038817671 -0.11862777 -384.67838 0 1769992 -384.67838 -384.67838 -0.0029061156 -0.00092913914 -0.0044556833 -0.0033335244 -384.67838 0 Loop time of 1.05312 on 1 procs for 734 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 = -384.674758406 -384.678381898 -384.678381898 Force two-norm initial, final = 0.674421 1.09504e-05 Force max component initial, final = 0.632827 3.44138e-06 Final line search alpha, max atom move = 1 3.44138e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.911 | 0.911 | 0.911 | 0.0 | 86.51 Neigh | 0.038399 | 0.038399 | 0.038399 | 0.0 | 3.65 Comm | 0.023428 | 0.023428 | 0.023428 | 0.0 | 2.22 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.07 Other | | 0.07939 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 77 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769992 -384.62605 -384.62605 219.75069 -108.75034 9.1878714 758.81454 -384.62605 0 1770000 -384.62834 -384.62834 41.232618 -256.95171 383.73404 -3.0844769 -384.62834 0 1770100 -384.62899 -384.62899 -5.3934646 -2.9041601 -3.373433 -9.9028007 -384.62899 0 1770200 -384.62901 -384.62901 -4.6035148 -1.2971068 -1.3106018 -11.202836 -384.62901 0 1770300 -384.62901 -384.62901 -1.0860468 0.36475381 0.41148519 -4.0343793 -384.62901 0 1770400 -384.62901 -384.62901 -0.10448425 0.013979355 -0.1928872 -0.13454492 -384.62901 0 1770500 -384.62901 -384.62901 -0.0069318478 0.0026412685 0.0023380184 -0.02577483 -384.62901 0 1770600 -384.62901 -384.62901 0.010886041 0.0077159255 0.0051216497 0.019820548 -384.62901 0 1770700 -384.62901 -384.62901 -2.6120973e-07 8.6541841e-06 7.068064e-06 -1.6505877e-05 -384.62901 0 1770800 -384.62901 -384.62901 6.3192989e-08 6.6978359e-08 6.2319393e-08 6.0281215e-08 -384.62901 0 1770832 -384.62901 -384.62901 2.4851171e-08 3.3977397e-08 1.996199e-08 2.0614126e-08 -384.62901 0 Loop time of 1.71116 on 1 procs for 840 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 = -384.6260534 -384.629008611 -384.629008611 Force two-norm initial, final = 0.622511 3.68915e-11 Force max component initial, final = 0.586096 2.6255e-11 Final line search alpha, max atom move = 1 2.6255e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5026 | 1.5026 | 1.5026 | 0.0 | 87.81 Neigh | 0.064749 | 0.064749 | 0.064749 | 0.0 | 3.78 Comm | 0.029616 | 0.029616 | 0.029616 | 0.0 | 1.73 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.05 Other | | 0.1131 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 137 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1770832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770832 -384.58459 -384.58459 201.82541 -79.019474 14.897433 669.59827 -384.58459 0 1770900 -384.58684 -384.58684 25.80878 19.67402 21.167851 36.58447 -384.58684 0 1771000 -384.58686 -384.58686 8.9733496 -2.6697335 -3.1984243 32.788207 -384.58686 0 1771100 -384.58688 -384.58688 2.0762489 -0.66717468 -0.78664308 7.6825645 -384.58688 0 1771200 -384.58688 -384.58688 0.58841619 0.26362436 0.27911283 1.2225114 -384.58688 0 1771300 -384.58688 -384.58688 0.26958701 -0.069964551 0.49807069 0.38065488 -384.58688 0 1771396 -384.58688 -384.58688 0.043042317 0.080669946 -0.011257167 0.059714171 -384.58688 0 Loop time of 0.896327 on 1 procs for 564 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 = -384.584585588 -384.586879361 -384.586879361 Force two-norm initial, final = 0.546707 8.68192e-05 Force max component initial, final = 0.517321 6.23481e-05 Final line search alpha, max atom move = 1 6.23481e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58778 | 0.58778 | 0.58778 | 0.0 | 65.58 Neigh | 0.23224 | 0.23224 | 0.23224 | 0.0 | 25.91 Comm | 0.024516 | 0.024516 | 0.024516 | 0.0 | 2.74 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.06 Other | | 0.05116 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 242 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1771396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771396 -384.55063 -384.55063 176.56706 -54.502031 15.713079 568.49014 -384.55063 0 1771400 -384.5511 -384.5511 -253.55458 -483.92172 -623.09367 346.35164 -384.5511 0 1771500 -384.55221 -384.55221 -11.796397 -17.129548 -19.774868 1.5152244 -384.55221 0 1771600 -384.55222 -384.55222 -6.8567347 -9.1406721 -9.9422448 -1.4872873 -384.55222 0 1771700 -384.55222 -384.55222 0.16097819 0.038453416 0.02363737 0.42084377 -384.55222 0 1771800 -384.55222 -384.55222 0.01763673 0.12464502 -0.20658985 0.13485502 -384.55222 0 1771857 -384.55222 -384.55222 0.018050523 0.0077287552 0.0096960963 0.036726717 -384.55222 0 Loop time of 0.551307 on 1 procs for 461 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 = -384.550634943 -384.552221626 -384.552221626 Force two-norm initial, final = 0.462805 6.52383e-05 Force max component initial, final = 0.43932 2.83793e-05 Final line search alpha, max atom move = 1 2.83793e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42544 | 0.42544 | 0.42544 | 0.0 | 77.17 Neigh | 0.064414 | 0.064414 | 0.064414 | 0.0 | 11.68 Comm | 0.017887 | 0.017887 | 0.017887 | 0.0 | 3.24 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.08 Other | | 0.04302 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 130 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1771857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771857 -384.52393 -384.52393 138.48258 -40.151754 15.33267 440.26681 -384.52393 0 1771900 -384.52485 -384.52485 27.28449 13.496824 26.671203 41.685444 -384.52485 0 1772000 -384.52489 -384.52489 5.5188436 -3.1559599 -2.1834456 21.895936 -384.52489 0 1772100 -384.52489 -384.52489 1.0159893 -0.3817972 -0.16339955 3.5931647 -384.52489 0 1772200 -384.5249 -384.5249 -0.1789942 0.40537783 0.41107717 -1.3534376 -384.5249 0 1772300 -384.5249 -384.5249 0.14557976 0.11236811 0.46239942 -0.13802826 -384.5249 0 1772400 -384.5249 -384.5249 -0.010480071 0.0084487962 -0.059959778 0.02007077 -384.5249 0 1772500 -384.5249 -384.5249 -0.0010888226 0.0028756875 -0.0011278042 -0.0050143512 -384.5249 0 1772600 -384.5249 -384.5249 -0.00078727203 -0.0007023901 -0.00094124731 -0.0007181787 -384.5249 0 1772700 -384.5249 -384.5249 -1.4009684e-06 -2.1222057e-06 -2.1085714e-06 2.7871755e-08 -384.5249 0 1772800 -384.5249 -384.5249 7.7916894e-09 2.1349146e-08 3.1270444e-09 -1.1011223e-09 -384.5249 0 1772841 -384.5249 -384.5249 5.4082301e-09 5.8137466e-09 5.067491e-09 5.3434527e-09 -384.5249 0 Loop time of 2.03879 on 1 procs for 984 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 = -384.523931137 -384.524895445 -384.524895445 Force two-norm initial, final = 0.357937 7.63658e-12 Force max component initial, final = 0.3403 4.49475e-12 Final line search alpha, max atom move = 1 4.49475e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6399 | 1.6399 | 1.6399 | 0.0 | 80.43 Neigh | 0.13161 | 0.13161 | 0.13161 | 0.0 | 6.46 Comm | 0.053028 | 0.053028 | 0.053028 | 0.0 | 2.60 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0011623 | 0.0011623 | 0.0011623 | 0.0 | 0.06 Other | | 0.2129 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 197 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1772841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772841 -384.50465 -384.50465 96.575076 -35.742289 10.275316 315.1922 -384.50465 0 1772900 -384.50511 -384.50511 -24.597835 -25.861489 -21.86131 -26.070704 -384.50511 0 1773000 -384.50512 -384.50512 2.1748051 -0.64059872 0.076367858 7.0886461 -384.50512 0 1773100 -384.50512 -384.50512 -0.018752251 0.8286502 0.9963275 -1.8812345 -384.50512 0 1773200 -384.50512 -384.50512 0.017888474 0.035394777 -0.052150321 0.070420967 -384.50512 0 1773248 -384.50512 -384.50512 0.033881959 0.05721506 0.028021506 0.016409311 -384.50512 0 Loop time of 0.480051 on 1 procs for 407 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 = -384.504646034 -384.505124975 -384.505124975 Force two-norm initial, final = 0.256447 8.46129e-05 Force max component initial, final = 0.243668 4.42392e-05 Final line search alpha, max atom move = 1 4.42392e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39371 | 0.39371 | 0.39371 | 0.0 | 82.01 Neigh | 0.025842 | 0.025842 | 0.025842 | 0.0 | 5.38 Comm | 0.014536 | 0.014536 | 0.014536 | 0.0 | 3.03 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.09 Other | | 0.04545 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 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 : 1773248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773248 -384.49343 -384.49343 54.707988 -22.193425 4.1443604 182.17303 -384.49343 0 1773300 -384.49358 -384.49358 6.6191029 15.578154 10.395348 -6.1161935 -384.49358 0 1773400 -384.49359 -384.49359 5.3916678 7.9241754 7.2436403 1.0071876 -384.49359 0 1773500 -384.49359 -384.49359 0.74385106 1.2512834 1.0346735 -0.054403796 -384.49359 0 1773600 -384.49359 -384.49359 -0.0048301005 -0.44089533 -0.11761207 0.54401709 -384.49359 0 1773700 -384.49359 -384.49359 -0.049722211 -0.076090165 -0.054542432 -0.018534034 -384.49359 0 1773800 -384.49359 -384.49359 -0.016055146 -0.0053211081 -0.030561214 -0.012283117 -384.49359 0 1773900 -384.49359 -384.49359 -0.0010025059 -0.0021106459 -0.0011871016 0.00029022984 -384.49359 0 1774000 -384.49359 -384.49359 -9.0747613e-05 -7.9997752e-05 -8.1317216e-05 -0.00011092787 -384.49359 0 1774100 -384.49359 -384.49359 8.5978595e-08 8.9314877e-08 8.2784874e-08 8.5836033e-08 -384.49359 0 1774200 -384.49359 -384.49359 -1.0944969e-08 4.1168032e-09 -6.259166e-09 -3.0692546e-08 -384.49359 0 1774220 -384.49359 -384.49359 -7.2172176e-10 4.3650425e-11 5.6445434e-11 -2.2652611e-09 -384.49359 0 Loop time of 1.42747 on 1 procs for 972 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.493429076 -384.493592517 -384.493592517 Force two-norm initial, final = 0.14784 3.75434e-12 Force max component initial, final = 0.140852 1.75141e-12 Final line search alpha, max atom move = 1 1.75141e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2284 | 1.2284 | 1.2284 | 0.0 | 86.05 Neigh | 0.0268 | 0.0268 | 0.0268 | 0.0 | 1.88 Comm | 0.033448 | 0.033448 | 0.033448 | 0.0 | 2.34 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.0011547 | 0.0011547 | 0.0011547 | 0.0 | 0.08 Other | | 0.1375 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 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 : 1774220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774220 -384.49098 -384.49098 21.770189 8.560237 -4.9106755 61.661005 -384.49098 0 1774300 -384.491 -384.491 -0.8144246 0.15520721 -0.86443663 -1.7340444 -384.491 0 1774400 -384.491 -384.491 0.42785891 0.26780543 0.55283959 0.4629317 -384.491 0 1774500 -384.491 -384.491 -0.25701762 -0.18439977 -0.36742173 -0.21923136 -384.491 0 1774600 -384.491 -384.491 -0.0008597363 0.0021370675 0.0019091065 -0.0066253829 -384.491 0 1774700 -384.491 -384.491 -0.0011969673 -0.00074233917 -0.002560409 -0.0002881536 -384.491 0 1774800 -384.491 -384.491 7.2760142e-05 -4.9633262e-05 0.00014376076 0.00012415293 -384.491 0 1774900 -384.491 -384.491 3.5334626e-07 1.2612615e-07 7.092241e-07 2.2468852e-07 -384.491 0 1774999 -384.491 -384.491 7.9656133e-09 5.3735569e-09 3.1697836e-09 1.5353499e-08 -384.491 0 Loop time of 1.24761 on 1 procs for 779 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 = -384.490978776 -384.490997886 -384.490997886 Force two-norm initial, final = 0.0500875 1.92642e-11 Force max component initial, final = 0.0476785 1.18718e-11 Final line search alpha, max atom move = 1 1.18718e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0829 | 1.0829 | 1.0829 | 0.0 | 86.80 Neigh | 0.0053968 | 0.0053968 | 0.0053968 | 0.0 | 0.43 Comm | 0.024678 | 0.024678 | 0.024678 | 0.0 | 1.98 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.07 Other | | 0.1336 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 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 : 1774999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774999 -384.49742 -384.49742 -14.295263 41.12741 -15.148551 -68.864647 -384.49742 0 1775000 -384.49742 -384.49742 28.755446 34.410799 21.950824 29.904714 -384.49742 0 1775100 -384.49746 -384.49746 3.2542758 4.42854 4.8647726 0.46951487 -384.49746 0 1775200 -384.49746 -384.49746 1.1106448 2.4181911 1.3951581 -0.48141496 -384.49746 0 1775300 -384.49746 -384.49746 -0.061342486 0.026551315 -0.11595811 -0.094620657 -384.49746 0 1775400 -384.49746 -384.49746 -0.077860493 -0.086041578 -0.054325292 -0.09321461 -384.49746 0 1775500 -384.49746 -384.49746 0.0012152176 0.0013487534 0.0016833618 0.00061353757 -384.49746 0 1775600 -384.49746 -384.49746 3.2178575e-06 2.1469938e-06 1.50868e-05 -7.5802215e-06 -384.49746 0 1775700 -384.49746 -384.49746 -2.432498e-08 -2.1608066e-07 3.7065157e-07 -2.2754585e-07 -384.49746 0 1775753 -384.49746 -384.49746 -3.1259117e-08 -3.045198e-08 -3.1239284e-08 -3.2086087e-08 -384.49746 0 Loop time of 1.49925 on 1 procs for 754 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 = -384.497416733 -384.497456763 -384.497456763 Force two-norm initial, final = 0.0671806 5.10801e-11 Force max component initial, final = 0.0532501 2.48111e-11 Final line search alpha, max atom move = 1 2.48111e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3091 | 1.3091 | 1.3091 | 0.0 | 87.32 Neigh | 0.019633 | 0.019633 | 0.019633 | 0.0 | 1.31 Comm | 0.041373 | 0.041373 | 0.041373 | 0.0 | 2.76 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.020475 | 0.020475 | 0.020475 | 0.0 | 1.37 Other | | 0.1085 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 1775753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775753 -384.51214 -384.51214 -58.49632 52.210519 -21.983459 -205.71602 -384.51214 0 1775800 -384.51237 -384.51237 -6.6574957 0.22019589 -18.868902 -1.3237816 -384.51237 0 1775900 -384.51238 -384.51238 5.0157144 1.2169933 0.88121522 12.948935 -384.51238 0 1776000 -384.51238 -384.51238 1.105915 -0.27704552 -0.39531265 3.9901033 -384.51238 0 1776100 -384.51238 -384.51238 -0.0725841 -0.047755167 -0.16515199 -0.0048451445 -384.51238 0 1776200 -384.51238 -384.51238 0.028376918 0.47365231 -0.21157102 -0.17695054 -384.51238 0 1776300 -384.51238 -384.51238 0.017383147 0.0078681191 0.028165371 0.01611595 -384.51238 0 1776400 -384.51238 -384.51238 0.0014141665 0.00039215121 0.00045656546 0.0033937828 -384.51238 0 1776500 -384.51238 -384.51238 -1.0403982e-06 2.2565913e-05 2.8427287e-05 -5.4114394e-05 -384.51238 0 1776600 -384.51238 -384.51238 -2.6421165e-09 2.2989904e-09 1.4307193e-09 -1.1656059e-08 -384.51238 0 1776630 -384.51238 -384.51238 -1.2103935e-08 -2.6510272e-08 4.1140584e-09 -1.3915591e-08 -384.51238 0 Loop time of 1.40901 on 1 procs for 877 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 = -384.512136981 -384.51238297 -384.51238297 Force two-norm initial, final = 0.173175 2.57509e-11 Force max component initial, final = 0.159068 2.0496e-11 Final line search alpha, max atom move = 1 2.0496e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2007 | 1.2007 | 1.2007 | 0.0 | 85.22 Neigh | 0.049855 | 0.049855 | 0.049855 | 0.0 | 3.54 Comm | 0.060385 | 0.060385 | 0.060385 | 0.0 | 4.29 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0010817 | 0.0010817 | 0.0010817 | 0.0 | 0.08 Other | | 0.09673 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 84 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 : 1776630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776630 -384.53438 -384.53438 -109.85013 43.393761 -24.704144 -348.24 -384.53438 0 1776700 -384.53502 -384.53502 8.1029334 30.206588 16.413482 -22.311269 -384.53502 0 1776800 -384.53503 -384.53503 -0.73606823 -0.93923105 -0.81173411 -0.45723953 -384.53503 0 1776900 -384.53503 -384.53503 -0.6708478 -0.32061367 -1.1683675 -0.52356228 -384.53503 0 1777000 -384.53503 -384.53503 -0.040180322 0.02325851 0.10655187 -0.25035134 -384.53503 0 1777100 -384.53503 -384.53503 -0.036059585 -0.027886143 -0.032413502 -0.047879111 -384.53503 0 1777200 -384.53503 -384.53503 -0.0061924073 -0.012700747 -0.0067891471 0.00091267189 -384.53503 0 1777244 -384.53503 -384.53503 -0.0020691604 0.00046542432 -0.0035691025 -0.003103803 -384.53503 0 Loop time of 1.24525 on 1 procs for 614 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 = -384.534381957 -384.535030814 -384.535030814 Force two-norm initial, final = 0.284298 4.12345e-06 Force max component initial, final = 0.269251 2.7592e-06 Final line search alpha, max atom move = 1 2.7592e-06 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0551 | 1.0551 | 1.0551 | 0.0 | 84.73 Neigh | 0.034925 | 0.034925 | 0.034925 | 0.0 | 2.80 Comm | 0.068397 | 0.068397 | 0.068397 | 0.0 | 5.49 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.06 Other | | 0.08597 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 58 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 : 1777244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777244 -384.56395 -384.56395 -160.8972 35.773247 -26.231781 -492.23306 -384.56395 0 1777300 -384.56514 -384.56514 27.532513 13.865294 1.0294221 67.702821 -384.56514 0 1777400 -384.56519 -384.56519 7.2513053 -1.9813961 -2.0076173 25.742929 -384.56519 0 1777500 -384.56519 -384.56519 1.6430376 -0.90902183 -0.28430458 6.1224392 -384.56519 0 1777600 -384.56519 -384.56519 0.079728996 -0.0014278742 0.85112956 -0.61051469 -384.56519 0 1777700 -384.56519 -384.56519 -0.075837839 0.11062802 -0.28419792 -0.053943621 -384.56519 0 1777800 -384.56519 -384.56519 -0.010157686 -0.014569758 0.11152567 -0.12742897 -384.56519 0 1777900 -384.56519 -384.56519 0.015625822 0.021142788 0.015138122 0.010596554 -384.56519 0 1778000 -384.56519 -384.56519 9.9932258e-06 -2.230176e-05 -6.9147499e-05 0.00012142894 -384.56519 0 1778100 -384.56519 -384.56519 -1.8207627e-08 3.2751944e-07 -4.0562251e-07 2.348019e-08 -384.56519 0 1778174 -384.56519 -384.56519 1.1842316e-08 1.4873876e-08 1.0868038e-08 9.7850346e-09 -384.56519 0 Loop time of 1.54492 on 1 procs for 930 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 = -384.563948103 -384.565193318 -384.565193318 Force two-norm initial, final = 0.398157 2.02009e-11 Force max component initial, final = 0.380526 1.14951e-11 Final line search alpha, max atom move = 1 1.14951e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.183 | 1.183 | 1.183 | 0.0 | 76.58 Neigh | 0.16533 | 0.16533 | 0.16533 | 0.0 | 10.70 Comm | 0.070499 | 0.070499 | 0.070499 | 0.0 | 4.56 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 0.07 Other | | 0.1247 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 232 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778174 -384.60134 -384.60134 -203.18943 41.201492 -27.741966 -623.02783 -384.60134 0 1778200 -384.60308 -384.60308 24.405346 -86.269914 59.407967 100.07798 -384.60308 0 1778300 -384.60326 -384.60326 13.991667 7.3344915 7.2751373 27.365372 -384.60326 0 1778400 -384.6033 -384.6033 7.9029749 1.6200657 1.3591097 20.729749 -384.6033 0 1778500 -384.6033 -384.6033 1.6377126 -0.022038128 -0.099793205 5.0349691 -384.6033 0 1778600 -384.6033 -384.6033 0.37280222 0.70669905 -0.73291579 1.1446234 -384.6033 0 1778657 -384.6033 -384.6033 -0.087842768 -0.10251817 -0.048706508 -0.11230362 -384.6033 0 Loop time of 1.33708 on 1 procs for 483 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 = -384.601341538 -384.603303033 -384.603303033 Force two-norm initial, final = 0.502798 0.000137648 Force max component initial, final = 0.481538 8.68078e-05 Final line search alpha, max atom move = 1 8.68078e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89688 | 0.89688 | 0.89688 | 0.0 | 67.08 Neigh | 0.28213 | 0.28213 | 0.28213 | 0.0 | 21.10 Comm | 0.04389 | 0.04389 | 0.04389 | 0.0 | 3.28 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.05 Other | | 0.1134 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 266 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778657 -384.64711 -384.64711 -227.72149 64.161186 -21.499599 -725.82606 -384.64711 0 1778700 -384.64975 -384.64975 -4.0093908 -64.861335 40.895515 11.937647 -384.64975 0 1778800 -384.64987 -384.64987 2.319583 7.8693797 7.6569764 -8.5676072 -384.64987 0 1778900 -384.64987 -384.64987 2.7181849 3.7548121 3.7797705 0.61997205 -384.64987 0 1779000 -384.64987 -384.64987 2.99525 5.220947 2.9273482 0.8374549 -384.64987 0 1779100 -384.64987 -384.64987 0.20385682 0.18634643 0.12121209 0.30401196 -384.64987 0 1779200 -384.64987 -384.64987 0.0048701297 0.029249393 0.01073733 -0.025376334 -384.64987 0 1779300 -384.64987 -384.64987 0.0054322268 0.029871562 -0.015784833 0.0022099516 -384.64987 0 1779400 -384.64987 -384.64987 0.00017008569 0.00018146781 0.00018920617 0.00013958309 -384.64987 0 1779500 -384.64987 -384.64987 2.6572606e-07 2.4141873e-07 2.9517482e-07 2.6058463e-07 -384.64987 0 1779554 -384.64987 -384.64987 -1.1985522e-08 8.1015897e-09 -2.1973561e-08 -2.2084595e-08 -384.64987 0 Loop time of 1.59673 on 1 procs for 897 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 = -384.64711274 -384.649871172 -384.649871172 Force two-norm initial, final = 0.586908 3.3281e-11 Force max component initial, final = 0.560844 1.70669e-11 Final line search alpha, max atom move = 1 1.70669e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3544 | 1.3544 | 1.3544 | 0.0 | 84.82 Neigh | 0.067315 | 0.067315 | 0.067315 | 0.0 | 4.22 Comm | 0.066969 | 0.066969 | 0.066969 | 0.0 | 4.19 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.07 Other | | 0.1068 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1779554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779554 -384.70113 -384.70113 -245.11371 82.319957 -16.856018 -800.80507 -384.70113 0 1779600 -384.70445 -384.70445 8.6600204 13.515085 8.1143539 4.3506224 -384.70445 0 1779700 -384.70457 -384.70457 3.8360683 3.1066246 4.383313 4.0182673 -384.70457 0 1779800 -384.70457 -384.70457 0.83546125 -1.9017248 2.4180127 1.9900959 -384.70457 0 1779900 -384.70457 -384.70457 0.13857031 0.29541102 0.058608162 0.061691748 -384.70457 0 1779975 -384.70457 -384.70457 0.079978128 0.051319813 0.13396712 0.054647455 -384.70457 0 Loop time of 0.685167 on 1 procs for 421 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 = -384.701125239 -384.704573381 -384.704573381 Force two-norm initial, final = 0.649596 0.000120412 Force max component initial, final = 0.618593 0.000103453 Final line search alpha, max atom move = 1 0.000103453 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55005 | 0.55005 | 0.55005 | 0.0 | 80.28 Neigh | 0.044243 | 0.044243 | 0.044243 | 0.0 | 6.46 Comm | 0.017493 | 0.017493 | 0.017493 | 0.0 | 2.55 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.07 Other | | 0.07281 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1779975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779975 -384.76214 -384.76214 -260.81187 79.639902 -15.45809 -846.61742 -384.76214 0 1780000 -384.7657 -384.7657 66.236984 -15.867411 96.369772 118.20859 -384.7657 0 1780100 -384.7661 -384.7661 -29.524282 2.5364331 -36.309042 -54.800237 -384.7661 0 1780200 -384.76611 -384.76611 5.8375421 8.5016801 4.7612899 4.2496561 -384.76611 0 1780300 -384.76611 -384.76611 0.17805708 0.25692922 0.08678777 0.19045424 -384.76611 0 1780400 -384.76611 -384.76611 0.0016478663 -0.014786441 0.0072366971 0.012493343 -384.76611 0 1780500 -384.76611 -384.76611 0.00064847205 0.0007443321 0.00014525118 0.0010558329 -384.76611 0 1780600 -384.76611 -384.76611 0.00034651623 0.00053515798 0.00042839409 7.5996632e-05 -384.76611 0 1780700 -384.76611 -384.76611 -2.1909277e-06 3.4526421e-05 -3.492601e-05 -6.1731937e-06 -384.76611 0 1780768 -384.76611 -384.76611 3.5945137e-09 2.4501361e-09 -1.5102942e-09 9.8436993e-09 -384.76611 0 Loop time of 1.03627 on 1 procs for 793 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 = -384.762136391 -384.766113045 -384.766113045 Force two-norm initial, final = 0.688185 1.40136e-11 Force max component initial, final = 0.653775 7.60298e-12 Final line search alpha, max atom move = 1 7.60298e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85244 | 0.85244 | 0.85244 | 0.0 | 82.26 Neigh | 0.055338 | 0.055338 | 0.055338 | 0.0 | 5.34 Comm | 0.032047 | 0.032047 | 0.032047 | 0.0 | 3.09 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.001039 | 0.001039 | 0.001039 | 0.0 | 0.10 Other | | 0.09521 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1780768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780768 -384.82795 -384.82795 -267.40304 63.218192 -12.090049 -853.33726 -384.82795 0 1780800 -384.83204 -384.83204 -39.13729 -131.15787 22.782613 -9.0366119 -384.83204 0 1780900 -384.83228 -384.83228 -7.0303265 -22.912357 -7.6743132 9.4956906 -384.83228 0 1781000 -384.83229 -384.83229 0.78320313 0.77959523 0.84286127 0.7271529 -384.83229 0 1781100 -384.83229 -384.83229 -0.68859874 -0.76454227 -0.91536457 -0.38588938 -384.83229 0 1781200 -384.83229 -384.83229 0.26684972 0.0019025764 0.32446542 0.47418117 -384.83229 0 1781300 -384.83229 -384.83229 0.018890763 0.023280035 -0.00061495745 0.034007213 -384.83229 0 1781400 -384.83229 -384.83229 0.014114743 0.028334505 0.01874954 -0.004739817 -384.83229 0 1781500 -384.83229 -384.83229 0.030641804 0.018713052 0.0071313532 0.066081007 -384.83229 0 1781600 -384.83229 -384.83229 0.00066094134 0.00044052691 0.0010891591 0.00045313795 -384.83229 0 1781700 -384.83229 -384.83229 0.00030042926 5.2375948e-05 -4.4771622e-05 0.00089368346 -384.83229 0 1781800 -384.83229 -384.83229 9.7722805e-07 8.8379266e-07 2.0122734e-06 3.561807e-08 -384.83229 0 1781900 -384.83229 -384.83229 1.6913543e-10 -5.6433982e-09 2.8548905e-09 3.295914e-09 -384.83229 0 1781935 -384.83229 -384.83229 -3.3561286e-09 -1.168924e-09 -3.8098744e-09 -5.0895872e-09 -384.83229 0 Loop time of 1.7874 on 1 procs for 1167 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 = -384.827954443 -384.832291942 -384.832291942 Force two-norm initial, final = 0.694827 8.26328e-12 Force max component initial, final = 0.658758 3.92986e-12 Final line search alpha, max atom move = 1 3.92986e-12 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4753 | 1.4753 | 1.4753 | 0.0 | 82.54 Neigh | 0.083414 | 0.083414 | 0.083414 | 0.0 | 4.67 Comm | 0.0565 | 0.0565 | 0.0565 | 0.0 | 3.16 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.02 Modify | 0.0014124 | 0.0014124 | 0.0014124 | 0.0 | 0.08 Other | | 0.1705 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781935 -384.89561 -384.89561 -266.61667 36.414855 -4.0030332 -832.26183 -384.89561 0 1782000 -384.89985 -384.89985 -31.481371 -28.65018 27.428408 -93.22234 -384.89985 0 1782100 -384.89992 -384.89992 -3.9208219 -4.1776937 -0.23691789 -7.3478541 -384.89992 0 1782200 -384.89992 -384.89992 -1.5316609 -4.1296347 -0.6867327 0.22138482 -384.89992 0 1782300 -384.89992 -384.89992 -0.64154017 -0.94585491 -1.0199197 0.041154067 -384.89992 0 1782400 -384.89992 -384.89992 0.084978314 -0.024991127 0.091485116 0.18844095 -384.89992 0 1782500 -384.89992 -384.89992 -0.012772623 0.0020435155 -0.0035381307 -0.036823253 -384.89992 0 1782600 -384.89992 -384.89992 4.1332054e-05 -0.0029831013 -0.0061568656 0.009263963 -384.89992 0 1782700 -384.89992 -384.89992 0.00011771372 0.00011133024 0.00012605996 0.00011575096 -384.89992 0 1782800 -384.89992 -384.89992 -2.0055257e-06 -3.4928193e-07 9.3479501e-07 -6.6020901e-06 -384.89992 0 1782900 -384.89992 -384.89992 -5.4437912e-08 -3.6509202e-08 -5.5197655e-08 -7.1606878e-08 -384.89992 0 1782903 -384.89992 -384.89992 2.8287124e-08 1.5964411e-08 3.6810204e-08 3.2086756e-08 -384.89992 0 Loop time of 2.16229 on 1 procs for 968 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.895613181 -384.899917637 -384.899917637 Force two-norm initial, final = 0.678229 4.36789e-11 Force max component initial, final = 0.642285 2.83989e-11 Final line search alpha, max atom move = 1 2.83989e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8907 | 1.8907 | 1.8907 | 0.0 | 87.44 Neigh | 0.074601 | 0.074601 | 0.074601 | 0.0 | 3.45 Comm | 0.053783 | 0.053783 | 0.053783 | 0.0 | 2.49 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0012436 | 0.0012436 | 0.0012436 | 0.0 | 0.06 Other | | 0.1417 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782903 -384.96097 -384.96097 -249.5253 5.1616498 17.972501 -771.71004 -384.96097 0 1783000 -384.9648 -384.9648 -20.171169 -29.0241 -50.620403 19.130997 -384.9648 0 1783100 -384.96482 -384.96482 0.15778991 0.37745366 0.063935693 0.031980387 -384.96482 0 1783200 -384.96482 -384.96482 -0.61150096 -0.50881255 -0.37478649 -0.95090386 -384.96482 0 1783300 -384.96482 -384.96482 0.078048909 0.27682878 0.10770951 -0.15039156 -384.96482 0 1783394 -384.96482 -384.96482 0.027433832 0.013522124 0.0085704057 0.060208965 -384.96482 0 Loop time of 0.814996 on 1 procs for 491 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 = -384.960971183 -384.96482194 -384.96482194 Force two-norm initial, final = 0.629929 5.96138e-05 Force max component initial, final = 0.595377 4.64623e-05 Final line search alpha, max atom move = 1 4.64623e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66994 | 0.66994 | 0.66994 | 0.0 | 82.20 Neigh | 0.036161 | 0.036161 | 0.036161 | 0.0 | 4.44 Comm | 0.020108 | 0.020108 | 0.020108 | 0.0 | 2.47 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.08 Other | | 0.08808 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 1783394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783394 -385.01925 -385.01925 -214.25651 -34.264286 50.57467 -659.0799 -385.01925 0 1783400 -385.02141 -385.02141 19.104341 20.12971 63.719417 -26.536105 -385.02141 0 1783500 -385.02217 -385.02217 -2.7910175 -2.7629078 0.85367273 -6.4638175 -385.02217 0 1783600 -385.02219 -385.02219 -0.61949827 -0.33740762 -1.215212 -0.30587521 -385.02219 0 1783700 -385.02219 -385.02219 -0.61008353 -0.49192298 -0.91517166 -0.42315595 -385.02219 0 1783800 -385.02219 -385.02219 -0.0070445556 -0.0095443727 -0.084530708 0.072941414 -385.02219 0 1783900 -385.02219 -385.02219 -0.00031349 -0.00034027222 -0.00059318372 -7.0140551e-06 -385.02219 0 1784000 -385.02219 -385.02219 3.6283795e-05 3.5823633e-05 4.9001969e-05 2.4025784e-05 -385.02219 0 1784100 -385.02219 -385.02219 -7.5359421e-06 -7.332834e-06 -7.6543792e-06 -7.6206131e-06 -385.02219 0 1784191 -385.02219 -385.02219 -1.4750357e-09 -6.5069084e-09 -4.5461329e-09 6.6279342e-09 -385.02219 0 Loop time of 1.19057 on 1 procs for 797 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 = -385.019249763 -385.022186925 -385.022186925 Force two-norm initial, final = 0.541082 9.28856e-12 Force max component initial, final = 0.508344 5.11326e-12 Final line search alpha, max atom move = 1 5.11326e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99664 | 0.99664 | 0.99664 | 0.0 | 83.71 Neigh | 0.053883 | 0.053883 | 0.053883 | 0.0 | 4.53 Comm | 0.028089 | 0.028089 | 0.028089 | 0.0 | 2.36 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.07 Other | | 0.111 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 1784191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784191 -385.06547 -385.06547 -166.76435 -83.177923 90.000854 -507.11598 -385.06547 0 1784200 -385.06683 -385.06683 -187.05654 -260.76633 -50.089852 -250.31342 -385.06683 0 1784300 -385.06729 -385.06729 -5.9832744 -12.422912 -4.0152289 -1.5116827 -385.06729 0 1784400 -385.06729 -385.06729 -0.54438543 -1.1319594 0.4970033 -0.99820021 -385.06729 0 1784500 -385.06729 -385.06729 0.33180798 0.38799591 0.48696175 0.12046628 -385.06729 0 1784600 -385.06729 -385.06729 0.24334667 0.24468298 0.26701917 0.21833787 -385.06729 0 1784700 -385.06729 -385.06729 -0.016558596 -0.0058335113 -0.03790313 -0.0059391478 -385.06729 0 1784800 -385.06729 -385.06729 0.021888218 0.020525914 0.028256951 0.016881789 -385.06729 0 1784900 -385.06729 -385.06729 0.011729946 0.0093799779 0.014110232 0.011699627 -385.06729 0 1784947 -385.06729 -385.06729 0.00019652517 0.0024856785 0.0010668608 -0.0029629637 -385.06729 0 Loop time of 0.77331 on 1 procs for 756 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.0654698 -385.067291009 -385.067291009 Force two-norm initial, final = 0.42655 3.11942e-06 Force max component initial, final = 0.391049 2.28523e-06 Final line search alpha, max atom move = 1 2.28523e-06 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65639 | 0.65639 | 0.65639 | 0.0 | 84.88 Neigh | 0.025862 | 0.025862 | 0.025862 | 0.0 | 3.34 Comm | 0.022949 | 0.022949 | 0.022949 | 0.0 | 2.97 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.09 Other | | 0.06727 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 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 : 1784947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784947 -385.09587 -385.09587 -102.06477 -130.92721 134.61115 -309.87827 -385.09587 0 1785000 -385.0966 -385.0966 -8.81032 16.442528 -28.347846 -14.525642 -385.0966 0 1785100 -385.09662 -385.09662 -1.1622674 -1.7929423 -0.6496383 -1.0442217 -385.09662 0 1785200 -385.09662 -385.09662 0.18472849 0.16201695 0.13818303 0.2539855 -385.09662 0 1785300 -385.09662 -385.09662 0.0025426906 0.2407585 -0.2590494 0.025918966 -385.09662 0 1785400 -385.09662 -385.09662 0.00067816338 -0.0026542446 0.0055532381 -0.00086450336 -385.09662 0 1785500 -385.09662 -385.09662 0.00042842296 -0.0037716729 0.0048534881 0.00020345368 -385.09662 0 1785600 -385.09662 -385.09662 1.3550052e-05 -4.6268341e-05 0.00010872279 -2.1804298e-05 -385.09662 0 1785700 -385.09662 -385.09662 -3.5674748e-05 -5.1398158e-05 -6.5038223e-05 9.4121384e-06 -385.09662 0 1785800 -385.09662 -385.09662 2.692706e-08 3.3398295e-08 2.3613729e-08 2.3769156e-08 -385.09662 0 1785803 -385.09662 -385.09662 -5.6300722e-09 -5.0718526e-09 -5.1855456e-09 -6.6328185e-09 -385.09662 0 Loop time of 0.955077 on 1 procs for 856 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 = -385.095874254 -385.0966162 -385.0966162 Force two-norm initial, final = 0.294096 9.63444e-12 Force max component initial, final = 0.238913 5.11445e-12 Final line search alpha, max atom move = 1 5.11445e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83328 | 0.83328 | 0.83328 | 0.0 | 87.25 Neigh | 0.02167 | 0.02167 | 0.02167 | 0.0 | 2.27 Comm | 0.025208 | 0.025208 | 0.025208 | 0.0 | 2.64 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.08 Other | | 0.07397 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 1785803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785803 -385.10875 -385.10875 -32.279825 -173.13076 174.14058 -97.849293 -385.10875 0 1785900 -385.10889 -385.10889 0.73498444 2.3335702 1.2864299 -1.4150468 -385.10889 0 1786000 -385.10889 -385.10889 -0.51385374 -1.0025692 -0.90820277 0.36921072 -385.10889 0 1786100 -385.10889 -385.10889 -0.22128741 -0.29104188 -0.1938584 -0.17896197 -385.10889 0 1786200 -385.10889 -385.10889 -1.3845837 -2.2731648 -0.67631184 -1.2042746 -385.10889 0 1786300 -385.10889 -385.10889 -0.045015623 -0.015176525 -0.048918486 -0.070951857 -385.10889 0 1786400 -385.10889 -385.10889 -0.040765453 -0.1606983 -0.13920059 0.17760252 -385.10889 0 1786500 -385.10889 -385.10889 -0.010609332 -0.0028808934 -0.043164822 0.014217718 -385.10889 0 1786600 -385.10889 -385.10889 -4.2388741e-05 0.042021224 -0.043764648 0.001616257 -385.10889 0 1786700 -385.10889 -385.10889 0.01418497 0.0091566717 0.020917797 0.01248044 -385.10889 0 1786800 -385.10889 -385.10889 -0.0015597796 0.003615882 -0.0043792044 -0.0039160163 -385.10889 0 1786900 -385.10889 -385.10889 2.9860402e-05 -1.2878477e-06 2.6860628e-05 6.4008425e-05 -385.10889 0 1787000 -385.10889 -385.10889 3.7112212e-07 1.0056948e-06 -9.2297368e-07 1.0306452e-06 -385.10889 0 1787050 -385.10889 -385.10889 -8.1610019e-09 -1.2702652e-08 -1.2242542e-08 4.6218866e-10 -385.10889 0 Loop time of 1.41732 on 1 procs for 1247 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 = -385.108747406 -385.108888962 -385.108888962 Force two-norm initial, final = 0.20727 1.55934e-11 Force max component initial, final = 0.134248 9.79424e-12 Final line search alpha, max atom move = 1 9.79424e-12 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2129 | 1.2129 | 1.2129 | 0.0 | 85.58 Neigh | 0.011956 | 0.011956 | 0.011956 | 0.0 | 0.84 Comm | 0.035419 | 0.035419 | 0.035419 | 0.0 | 2.50 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.001189 | 0.001189 | 0.001189 | 0.0 | 0.08 Other | | 0.1556 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 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 : 1787050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787050 -385.10537 -385.10537 27.339428 -207.77294 202.73759 87.053629 -385.10537 0 1787100 -385.10545 -385.10545 0.57354862 -0.069218741 1.123852 0.66601262 -385.10545 0 1787200 -385.10545 -385.10545 0.30361797 0.39368771 0.17620419 0.34096202 -385.10545 0 1787300 -385.10545 -385.10545 0.006131065 -0.0037346328 0.031000945 -0.008873117 -385.10545 0 1787400 -385.10545 -385.10545 -0.0034441344 -0.05136568 -0.011776193 0.052809469 -385.10545 0 1787500 -385.10545 -385.10545 -0.0015257958 -0.0021362969 -0.0020173361 -0.00042375429 -385.10545 0 1787600 -385.10545 -385.10545 1.1749527e-06 4.0583038e-05 -2.6249662e-05 -1.0808519e-05 -385.10545 0 1787700 -385.10545 -385.10545 5.0247061e-07 9.5419551e-07 6.4904128e-07 -9.5824963e-08 -385.10545 0 1787766 -385.10545 -385.10545 7.6951042e-08 2.0328814e-08 1.1433839e-07 9.6185922e-08 -385.10545 0 Loop time of 0.77289 on 1 procs for 716 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.105368823 -385.105453151 -385.105453151 Force two-norm initial, final = 0.234614 1.16502e-10 Force max component initial, final = 0.16017 8.8123e-11 Final line search alpha, max atom move = 1 8.8123e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6807 | 0.6807 | 0.6807 | 0.0 | 88.07 Neigh | 0.0038452 | 0.0038452 | 0.0038452 | 0.0 | 0.50 Comm | 0.020851 | 0.020851 | 0.020851 | 0.0 | 2.70 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.09 Other | | 0.06664 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22494 ave 22494 max 22494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22494 Ave neighs/atom = 193.914 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 : 1787766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787766 -385.08919 -385.08919 66.959422 -234.3804 214.79033 220.46834 -385.08919 0 1787800 -385.0895 -385.0895 -17.968063 -35.644806 -11.997372 -6.2620096 -385.0895 0 1787900 -385.08952 -385.08952 0.10027556 -0.20566906 0.14698558 0.35951016 -385.08952 0 1788000 -385.08952 -385.08952 0.036119586 0.36969325 0.22236465 -0.48369914 -385.08952 0 1788100 -385.08952 -385.08952 0.0036518823 -0.039458079 -0.059987819 0.11040155 -385.08952 0 1788200 -385.08952 -385.08952 0.010839656 0.0074644784 0.008283263 0.016771227 -385.08952 0 1788300 -385.08952 -385.08952 0.0060930482 0.006700496 0.0059652786 0.0056133701 -385.08952 0 1788400 -385.08952 -385.08952 0.00045942629 0.00024348989 0.00049605321 0.00063873578 -385.08952 0 1788500 -385.08952 -385.08952 0.00027564585 0.00050929156 -5.3753619e-05 0.00037139962 -385.08952 0 1788555 -385.08952 -385.08952 -2.3909054e-08 -1.0617456e-08 -2.0103914e-07 1.3992944e-07 -385.08952 0 Loop time of 0.908299 on 1 procs for 789 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 = -385.089191122 -385.089521506 -385.089521506 Force two-norm initial, final = 0.303901 8.13134e-10 Force max component initial, final = 0.180686 1.64866e-10 Final line search alpha, max atom move = 1 1.64866e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78701 | 0.78701 | 0.78701 | 0.0 | 86.65 Neigh | 0.024218 | 0.024218 | 0.024218 | 0.0 | 2.67 Comm | 0.023992 | 0.023992 | 0.023992 | 0.0 | 2.64 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.08 Other | | 0.07215 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22494 ave 22494 max 22494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22494 Ave neighs/atom = 193.914 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 : 1788555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788555 -385.06448 -385.06448 82.34267 -247.62084 208.97414 285.67471 -385.06448 0 1788600 -385.06506 -385.06506 30.87454 29.983605 23.464464 39.175551 -385.06506 0 1788700 -385.06507 -385.06507 -0.42126872 -0.38527749 -0.4459638 -0.43256488 -385.06507 0 1788800 -385.06507 -385.06507 -0.044169385 -0.17194214 -0.26752799 0.30696197 -385.06507 0 1788900 -385.06507 -385.06507 0.0020344337 0.087344223 -0.12933807 0.04809715 -385.06507 0 1789000 -385.06507 -385.06507 -0.00060401985 -0.0034670364 -0.01388556 0.015540537 -385.06507 0 1789100 -385.06507 -385.06507 0.035591438 0.055054694 0.0162979 0.035421719 -385.06507 0 1789200 -385.06507 -385.06507 0.00011472139 -0.0035379816 0.0051261155 -0.0012439697 -385.06507 0 1789300 -385.06507 -385.06507 -0.0018131006 -0.0033987829 -0.00081145835 -0.0012290605 -385.06507 0 1789400 -385.06507 -385.06507 -8.7820128e-08 -4.030641e-07 2.1850777e-06 -2.0454739e-06 -385.06507 0 1789436 -385.06507 -385.06507 -2.5972998e-09 -1.5079091e-08 -6.7257416e-09 1.4012934e-08 -385.06507 0 Loop time of 0.972681 on 1 procs for 881 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 = -385.064475289 -385.065074054 -385.065074054 Force two-norm initial, final = 0.342927 2.34349e-11 Force max component initial, final = 0.220243 1.16301e-11 Final line search alpha, max atom move = 1 1.16301e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83877 | 0.83877 | 0.83877 | 0.0 | 86.23 Neigh | 0.019689 | 0.019689 | 0.019689 | 0.0 | 2.02 Comm | 0.028054 | 0.028054 | 0.028054 | 0.0 | 2.88 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.09 Other | | 0.08511 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 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 : 1789436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789436 -385.08969 -385.08969 -78.415654 -6.6895611 46.9795 -275.5369 -385.08969 0 1789500 -385.09024 -385.09024 2.2152344 -1.6957218 6.824473 1.516952 -385.09024 0 1789600 -385.09024 -385.09024 -0.96203615 -0.42196581 -1.2893485 -1.1747941 -385.09024 0 1789700 -385.09024 -385.09024 -0.20024083 0.11009435 -0.41548062 -0.29533622 -385.09024 0 1789800 -385.09024 -385.09024 -0.016028886 -0.21765644 0.10960551 0.059964271 -385.09024 0 1789900 -385.09024 -385.09024 -0.0072545498 -0.02384552 -0.0061755984 0.0082574689 -385.09024 0 1790000 -385.09024 -385.09024 -0.00068965185 -0.001578124 0.00013449239 -0.00062532397 -385.09024 0 1790100 -385.09024 -385.09024 0.00082520644 0.00092892545 0.00084752353 0.00069917033 -385.09024 0 1790103 -385.09024 -385.09024 0.00034572301 0.00046249086 0.00024832443 0.00032635374 -385.09024 0 Loop time of 0.757822 on 1 procs for 667 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 = -385.08968822 -385.090242528 -385.090242528 Force two-norm initial, final = 0.230109 6.50745e-07 Force max component initial, final = 0.212445 3.56565e-07 Final line search alpha, max atom move = 1 3.56565e-07 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64766 | 0.64766 | 0.64766 | 0.0 | 85.46 Neigh | 0.014795 | 0.014795 | 0.014795 | 0.0 | 1.95 Comm | 0.019679 | 0.019679 | 0.019679 | 0.0 | 2.60 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.09 Other | | 0.0749 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22482 ave 22482 max 22482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22482 Ave neighs/atom = 193.81 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 : 1790103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790103 -385.06274 -385.06274 82.68784 -238.4149 206.97581 279.5026 -385.06274 0 1790200 -385.06336 -385.06336 -3.1299813 -2.6481368 -2.3106826 -4.4311247 -385.06336 0 1790300 -385.06336 -385.06336 -1.0285248 -1.075365 -0.72844397 -1.2817653 -385.06336 0 1790400 -385.06336 -385.06336 -0.078645955 -0.092070527 -0.26951182 0.12564448 -385.06336 0 1790500 -385.06336 -385.06336 -0.0015008463 -0.0020653139 0.00015706394 -0.002594289 -385.06336 0 1790600 -385.06336 -385.06336 -2.7745144e-06 -4.0145183e-05 2.3867462e-05 7.9541776e-06 -385.06336 0 1790700 -385.06336 -385.06336 -2.1729449e-07 -2.4924065e-07 -1.7700213e-07 -2.2564069e-07 -385.06336 0 1790800 -385.06336 -385.06336 -4.8438074e-09 -3.0450507e-09 -5.8366728e-09 -5.6496988e-09 -385.06336 0 1790858 -385.06336 -385.06336 2.0769879e-08 7.267218e-09 2.7751019e-08 2.72914e-08 -385.06336 0 Loop time of 0.960173 on 1 procs for 755 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 = -385.06274373 -385.063357429 -385.063357429 Force two-norm initial, final = 0.336294 3.05948e-11 Force max component initial, final = 0.215487 2.13925e-11 Final line search alpha, max atom move = 1 2.13925e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81974 | 0.81974 | 0.81974 | 0.0 | 85.37 Neigh | 0.02458 | 0.02458 | 0.02458 | 0.0 | 2.56 Comm | 0.023 | 0.023 | 0.023 | 0.0 | 2.40 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.08 Other | | 0.09199 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22490 ave 22490 max 22490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22490 Ave neighs/atom = 193.879 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 : 1790858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790858 -385.03391 -385.03391 99.368746 -178.31588 182.24982 294.1723 -385.03391 0 1790900 -385.03455 -385.03455 -3.4477935 -2.2960329 -1.3839787 -6.663369 -385.03455 0 1791000 -385.03457 -385.03457 0.57316944 0.57052351 0.61314477 0.53584005 -385.03457 0 1791100 -385.03457 -385.03457 0.95691509 1.1255515 1.4393972 0.30579655 -385.03457 0 1791200 -385.03457 -385.03457 -0.0090652497 -0.043999807 -0.10472826 0.12153232 -385.03457 0 1791300 -385.03457 -385.03457 -0.0076864075 -0.016396654 -0.0057144866 -0.00094808202 -385.03457 0 1791400 -385.03457 -385.03457 -0.011854622 -0.013999812 -0.01041723 -0.011146823 -385.03457 0 1791500 -385.03457 -385.03457 -0.001542865 -0.00078752488 -0.0013710663 -0.002470004 -385.03457 0 1791600 -385.03457 -385.03457 -2.173115e-05 -4.5896395e-06 -5.8898279e-06 -5.4713983e-05 -385.03457 0 1791700 -385.03457 -385.03457 -2.9536477e-06 -2.6312936e-06 -2.4961981e-06 -3.7334514e-06 -385.03457 0 1791751 -385.03457 -385.03457 2.7232612e-08 2.297348e-08 2.4772074e-08 3.3952283e-08 -385.03457 0 Loop time of 0.969567 on 1 procs for 893 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.033911512 -385.034570771 -385.034570771 Force two-norm initial, final = 0.313301 5.69777e-11 Force max component initial, final = 0.226816 2.61762e-11 Final line search alpha, max atom move = 1 2.61762e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84394 | 0.84394 | 0.84394 | 0.0 | 87.04 Neigh | 0.018543 | 0.018543 | 0.018543 | 0.0 | 1.91 Comm | 0.026603 | 0.026603 | 0.026603 | 0.0 | 2.74 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.09 Other | | 0.07944 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 1791751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791751 -385.00615 -385.00615 121.38344 -86.499637 153.08583 297.56412 -385.00615 0 1791800 -385.00674 -385.00674 -7.9543258 -21.187277 -7.8506097 5.1749093 -385.00674 0 1791900 -385.00676 -385.00676 -4.7075231 -2.8247273 -4.1327812 -7.1650608 -385.00676 0 1792000 -385.00676 -385.00676 -0.14847527 -0.16405258 -0.087051214 -0.19432202 -385.00676 0 1792100 -385.00676 -385.00676 -0.19659715 -0.22076222 -0.084839284 -0.28418993 -385.00676 0 1792200 -385.00676 -385.00676 0.11355845 0.11571847 0.15749479 0.067462095 -385.00676 0 1792300 -385.00676 -385.00676 0.083387634 0.030486175 0.099376723 0.1203 -385.00676 0 1792362 -385.00676 -385.00676 -0.0007988036 0.011136057 -0.0045346852 -0.0089977822 -385.00676 0 Loop time of 0.710324 on 1 procs for 611 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.006153322 -385.006756972 -385.006756972 Force two-norm initial, final = 0.279877 1.26775e-05 Force max component initial, final = 0.229455 8.58927e-06 Final line search alpha, max atom move = 1 8.58927e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59059 | 0.59059 | 0.59059 | 0.0 | 83.14 Neigh | 0.024731 | 0.024731 | 0.024731 | 0.0 | 3.48 Comm | 0.038687 | 0.038687 | 0.038687 | 0.0 | 5.45 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.08 Other | | 0.05561 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1792362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792362 -384.98189 -384.98189 132.9897 -0.73406532 120.40031 279.30287 -384.98189 0 1792400 -384.98232 -384.98232 -5.1655356 -4.5293571 -0.96685846 -10.000391 -384.98232 0 1792500 -384.98234 -384.98234 -1.5015183 -1.1872689 -1.5347914 -1.7824944 -384.98234 0 1792600 -384.98235 -384.98235 4.1659984 2.9533093 6.3603131 3.1843729 -384.98235 0 1792700 -384.98235 -384.98235 0.015372195 0.07336602 0.065581243 -0.092830676 -384.98235 0 1792800 -384.98235 -384.98235 -0.0020638742 -0.0032749639 0.00017898645 -0.0030956452 -384.98235 0 1792900 -384.98235 -384.98235 -3.4288424e-05 1.561103e-05 -8.8910335e-05 -2.9565967e-05 -384.98235 0 1793000 -384.98235 -384.98235 -1.1752662e-06 -1.5683744e-06 -9.8358624e-07 -9.7383808e-07 -384.98235 0 1793039 -384.98235 -384.98235 -9.9707896e-08 -1.112873e-07 -9.9770708e-08 -8.8065681e-08 -384.98235 0 Loop time of 0.766643 on 1 procs for 677 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.981890299 -384.982345242 -384.982345242 Force two-norm initial, final = 0.245553 1.34681e-10 Force max component initial, final = 0.215399 8.58395e-11 Final line search alpha, max atom move = 1 8.58395e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6589 | 0.6589 | 0.6589 | 0.0 | 85.95 Neigh | 0.020191 | 0.020191 | 0.020191 | 0.0 | 2.63 Comm | 0.020416 | 0.020416 | 0.020416 | 0.0 | 2.66 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.09 Other | | 0.06633 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 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 : 1793039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793039 -384.96332 -384.96332 118.73575 44.882395 81.167914 230.15694 -384.96332 0 1793100 -384.96358 -384.96358 -0.21060723 -1.8549427 1.5353751 -0.31225405 -384.96358 0 1793200 -384.96359 -384.96359 -3.612572 -3.207645 -4.0481626 -3.5819086 -384.96359 0 1793300 -384.96359 -384.96359 0.033468547 0.010695559 -0.285479 0.37518908 -384.96359 0 1793400 -384.96359 -384.96359 -0.0065846868 -0.0068422268 0.001026442 -0.013938276 -384.96359 0 1793500 -384.96359 -384.96359 -4.3522675e-06 3.7389709e-05 1.8077044e-05 -6.8523556e-05 -384.96359 0 1793600 -384.96359 -384.96359 4.6199353e-08 4.3581573e-08 2.4453157e-08 7.0563329e-08 -384.96359 0 1793628 -384.96359 -384.96359 -1.3349025e-08 -1.1939174e-08 -4.1437552e-09 -2.3964147e-08 -384.96359 0 Loop time of 0.672934 on 1 procs for 589 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 = -384.963320917 -384.963591229 -384.963591229 Force two-norm initial, final = 0.198447 2.21916e-11 Force max component initial, final = 0.17752 1.84835e-11 Final line search alpha, max atom move = 1 1.84835e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57171 | 0.57171 | 0.57171 | 0.0 | 84.96 Neigh | 0.013659 | 0.013659 | 0.013659 | 0.0 | 2.03 Comm | 0.017585 | 0.017585 | 0.017585 | 0.0 | 2.61 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.08 Other | | 0.06931 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 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 : 1793628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793628 -384.95229 -384.95229 80.099887 46.982647 38.289576 155.02744 -384.95229 0 1793700 -384.95238 -384.95238 7.5869409 6.2437187 2.4067823 14.110322 -384.95238 0 1793800 -384.95238 -384.95238 0.091852144 0.38061336 0.015296631 -0.12035356 -384.95238 0 1793900 -384.95238 -384.95238 0.22647861 0.22750175 0.36331016 0.088623922 -384.95238 0 1794000 -384.95238 -384.95238 0.035460361 0.045852626 0.20148182 -0.14095337 -384.95238 0 1794100 -384.95238 -384.95238 0.069502154 0.086583904 0.086193619 0.035728941 -384.95238 0 1794200 -384.95238 -384.95238 -0.061596206 -0.12654213 -0.050691114 -0.0075553756 -384.95238 0 1794300 -384.95238 -384.95238 0.0047333332 0.019769622 0.020319132 -0.025888754 -384.95238 0 1794400 -384.95238 -384.95238 0.0076057552 0.0088776131 0.0071078754 0.0068317771 -384.95238 0 1794500 -384.95238 -384.95238 3.5332774e-05 -4.18047e-05 0.00018042526 -3.2622242e-05 -384.95238 0 1794505 -384.95238 -384.95238 -4.1014119e-05 3.1496367e-05 -0.00016993242 1.5393696e-05 -384.95238 0 Loop time of 0.936825 on 1 procs for 877 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.952286699 -384.952384543 -384.952384543 Force two-norm initial, final = 0.131539 1.34505e-07 Force max component initial, final = 0.119587 1.311e-07 Final line search alpha, max atom move = 1 1.311e-07 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81426 | 0.81426 | 0.81426 | 0.0 | 86.92 Neigh | 0.0072012 | 0.0072012 | 0.0072012 | 0.0 | 0.77 Comm | 0.036885 | 0.036885 | 0.036885 | 0.0 | 3.94 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.09 Other | | 0.07746 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794505 -384.94968 -384.94968 21.549353 21.150625 -8.61241 52.109844 -384.94968 0 1794600 -384.94969 -384.94969 -3.5011597 -3.5567466 -3.6450309 -3.3017017 -384.94969 0 1794700 -384.94969 -384.94969 -0.68323644 -0.50017396 -0.37479435 -1.174741 -384.94969 0 1794800 -384.94969 -384.94969 -0.064349358 -0.39724003 -0.22402325 0.4282152 -384.94969 0 1794900 -384.94969 -384.94969 -0.18827213 -0.23937175 -0.11627937 -0.20916526 -384.94969 0 1795000 -384.94969 -384.94969 -0.00046892675 0.00017260317 0.00041019084 -0.0019895743 -384.94969 0 1795079 -384.94969 -384.94969 -5.9137497e-05 -0.00013613189 7.4769021e-05 -0.00011604962 -384.94969 0 Loop time of 0.635848 on 1 procs for 574 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 = -384.949678341 -384.949690305 -384.949690305 Force two-norm initial, final = 0.0449928 1.93345e-07 Force max component initial, final = 0.0402006 1.05021e-07 Final line search alpha, max atom move = 1 1.05021e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53089 | 0.53089 | 0.53089 | 0.0 | 83.49 Neigh | 0.0016532 | 0.0016532 | 0.0016532 | 0.0 | 0.26 Comm | 0.041099 | 0.041099 | 0.041099 | 0.0 | 6.46 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.09 Other | | 0.06152 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 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 : 1795079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795079 -384.95512 -384.95512 -42.124231 -10.743397 -53.743487 -61.885808 -384.95512 0 1795100 -384.95518 -384.95518 -4.0583613 0.035500912 -3.9506795 -8.2599054 -384.95518 0 1795200 -384.95519 -384.95519 -1.9404207 -2.4741319 -2.0521936 -1.2949365 -384.95519 0 1795300 -384.95519 -384.95519 0.39140457 -0.58538911 0.98300132 0.77660151 -384.95519 0 1795400 -384.95519 -384.95519 0.24795417 0.067344305 0.26446666 0.41205154 -384.95519 0 1795500 -384.95519 -384.95519 -0.014639331 -0.024450416 -0.0066073214 -0.012860255 -384.95519 0 1795600 -384.95519 -384.95519 0.0025773669 0.0029977967 0.0032134194 0.0015208847 -384.95519 0 1795700 -384.95519 -384.95519 -0.00044401181 -0.00040464553 -0.00041826252 -0.00050912738 -384.95519 0 1795800 -384.95519 -384.95519 -1.0094386e-06 2.2765185e-05 -2.0585858e-05 -5.2076435e-06 -384.95519 0 1795894 -384.95519 -384.95519 5.5321719e-09 3.4557683e-09 8.8616087e-09 4.2791388e-09 -384.95519 0 Loop time of 1.35365 on 1 procs for 815 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 = -384.955115551 -384.955186782 -384.955186782 Force two-norm initial, final = 0.0708809 1.5181e-11 Force max component initial, final = 0.0477433 6.8363e-12 Final line search alpha, max atom move = 1 6.8363e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1661 | 1.1661 | 1.1661 | 0.0 | 86.15 Neigh | 0.018256 | 0.018256 | 0.018256 | 0.0 | 1.35 Comm | 0.060678 | 0.060678 | 0.060678 | 0.0 | 4.48 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.06 Other | | 0.1076 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 1795894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795894 -384.96736 -384.96736 -100.04709 -23.308666 -95.950556 -180.88203 -384.96736 0 1795900 -384.96756 -384.96756 68.192752 47.610559 118.2823 38.685394 -384.96756 0 1796000 -384.96763 -384.96763 -1.1138502 3.6326276 -3.4724467 -3.5017314 -384.96763 0 1796100 -384.96763 -384.96763 -1.8790377 1.0657453 -3.2783113 -3.4245471 -384.96763 0 1796200 -384.96763 -384.96763 -0.033591385 0.63395464 -0.49353239 -0.2411964 -384.96763 0 1796300 -384.96763 -384.96763 -0.006511765 -0.017087887 0.0093154685 -0.011762876 -384.96763 0 1796400 -384.96763 -384.96763 -1.8332714e-05 0.0007137623 -4.6744084e-05 -0.00072201636 -384.96763 0 1796500 -384.96763 -384.96763 -3.1227793e-06 3.0988334e-08 -9.0142731e-06 -3.8505322e-07 -384.96763 0 1796600 -384.96763 -384.96763 2.3488651e-07 2.1857931e-07 2.6083475e-07 2.2524549e-07 -384.96763 0 1796700 -384.96763 -384.96763 -3.2030364e-09 2.5919673e-08 -2.7271467e-09 -3.2801636e-08 -384.96763 0 1796715 -384.96763 -384.96763 -2.106565e-10 -1.2030839e-09 -4.7579919e-09 5.3291063e-09 -384.96763 0 Loop time of 1.4327 on 1 procs for 821 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.967363731 -384.967634265 -384.967634265 Force two-norm initial, final = 0.168609 9.1657e-12 Force max component initial, final = 0.139539 4.11102e-12 Final line search alpha, max atom move = 1 4.11102e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.165 | 1.165 | 1.165 | 0.0 | 81.32 Neigh | 0.037504 | 0.037504 | 0.037504 | 0.0 | 2.62 Comm | 0.071287 | 0.071287 | 0.071287 | 0.0 | 4.98 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.06 Other | | 0.1578 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1796715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796715 -384.98505 -384.98505 -139.28727 5.2571474 -134.1958 -288.92315 -384.98505 0 1796800 -384.98559 -384.98559 18.018353 5.8188919 10.916108 37.320058 -384.98559 0 1796900 -384.9856 -384.9856 -1.3674759 3.4314736 1.4779349 -9.0118361 -384.9856 0 1797000 -384.9856 -384.9856 0.10294676 -0.478228 1.9526285 -1.1655602 -384.9856 0 1797100 -384.9856 -384.9856 0.022474853 -0.059403973 -0.044324757 0.17115329 -384.9856 0 1797200 -384.9856 -384.9856 -0.049131755 -0.01182029 -0.061421525 -0.074153449 -384.9856 0 1797300 -384.9856 -384.9856 0.010550902 0.012191724 0.0067107679 0.012750213 -384.9856 0 1797400 -384.9856 -384.9856 -0.0047138971 -0.0059370727 -0.0032603549 -0.0049442636 -384.9856 0 1797500 -384.9856 -384.9856 -9.5580006e-07 -1.0728672e-06 -9.5092855e-07 -8.4360442e-07 -384.9856 0 1797600 -384.9856 -384.9856 7.9125688e-08 1.1133055e-07 4.5570027e-08 8.0476484e-08 -384.9856 0 1797671 -384.9856 -384.9856 -3.2126375e-08 -2.7214462e-08 -5.2239627e-08 -1.6925035e-08 -384.9856 0 Loop time of 1.22857 on 1 procs for 956 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.985051315 -384.985600156 -384.985600156 Force two-norm initial, final = 0.257371 4.99875e-11 Force max component initial, final = 0.222861 4.029e-11 Final line search alpha, max atom move = 1 4.029e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0181 | 1.0181 | 1.0181 | 0.0 | 82.87 Neigh | 0.057339 | 0.057339 | 0.057339 | 0.0 | 4.67 Comm | 0.03463 | 0.03463 | 0.03463 | 0.0 | 2.82 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.09 Other | | 0.1173 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 103 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1797671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797671 -385.00685 -385.00685 -152.13424 69.730729 -167.35763 -358.77581 -385.00685 0 1797700 -385.00757 -385.00757 -41.863301 -28.568033 -54.901688 -42.120181 -385.00757 0 1797800 -385.00765 -385.00765 1.379981 -0.4408455 2.35519 2.2255986 -385.00765 0 1797900 -385.00766 -385.00766 1.2721715 1.6280416 -0.34068682 2.5291596 -385.00766 0 1798000 -385.00766 -385.00766 0.13608281 -0.13292338 0.19380677 0.34736504 -385.00766 0 1798100 -385.00766 -385.00766 -0.0010759478 -0.011793749 -0.0099624324 0.018528338 -385.00766 0 1798200 -385.00766 -385.00766 0.0027956943 0.0082753346 0.0036591284 -0.0035473801 -385.00766 0 1798300 -385.00766 -385.00766 -0.00061626856 -0.00044321719 0.00034275113 -0.0017483396 -385.00766 0 1798400 -385.00766 -385.00766 6.5513505e-07 -6.7437885e-05 8.3010928e-05 -1.3607638e-05 -385.00766 0 1798474 -385.00766 -385.00766 1.0575264e-07 1.0036353e-08 -2.9208958e-08 3.3643052e-07 -385.00766 0 Loop time of 0.981038 on 1 procs for 803 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 = -385.006852392 -385.007655499 -385.007655499 Force two-norm initial, final = 0.322251 2.70475e-10 Force max component initial, final = 0.2767 2.59486e-10 Final line search alpha, max atom move = 1 2.59486e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82902 | 0.82902 | 0.82902 | 0.0 | 84.50 Neigh | 0.039508 | 0.039508 | 0.039508 | 0.0 | 4.03 Comm | 0.028394 | 0.028394 | 0.028394 | 0.0 | 2.89 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.09 Other | | 0.0831 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1798474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798474 -385.03093 -385.03093 -147.07371 144.2962 -197.54999 -387.96733 -385.03093 0 1798500 -385.0317 -385.0317 -65.946886 -74.704909 -84.420163 -38.715585 -385.0317 0 1798600 -385.03186 -385.03186 11.61929 11.736173 13.886656 9.2350398 -385.03186 0 1798700 -385.03186 -385.03186 -0.17615059 -0.39978324 0.013492701 -0.14216123 -385.03186 0 1798800 -385.03186 -385.03186 0.067982938 0.75687411 -0.12333064 -0.42959466 -385.03186 0 1798900 -385.03186 -385.03186 0.29920033 0.44500511 0.17226944 0.28032646 -385.03186 0 1799000 -385.03186 -385.03186 0.0037182311 0.0098002922 0.0092577765 -0.0079033754 -385.03186 0 1799024 -385.03186 -385.03186 0.035155547 0.022423598 0.06121112 0.021831923 -385.03186 0 Loop time of 0.721216 on 1 procs for 550 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 = -385.03093025 -385.031864393 -385.031864393 Force two-norm initial, final = 0.365564 5.39571e-05 Force max component initial, final = 0.299161 4.71971e-05 Final line search alpha, max atom move = 1 4.71971e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57912 | 0.57912 | 0.57912 | 0.0 | 80.30 Neigh | 0.061085 | 0.061085 | 0.061085 | 0.0 | 8.47 Comm | 0.021993 | 0.021993 | 0.021993 | 0.0 | 3.05 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.08 Other | | 0.05831 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 119 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1799024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799024 -385.0543 -385.0543 -121.2443 203.10787 -219.22848 -347.61229 -385.0543 0 1799100 -385.05504 -385.05504 -4.8403495 -4.2238875 -8.393427 -1.903734 -385.05504 0 1799200 -385.05506 -385.05506 0.018757976 0.58386938 0.43229349 -0.95988894 -385.05506 0 1799300 -385.05506 -385.05506 0.49965034 -0.40276583 0.53704778 1.3646691 -385.05506 0 1799400 -385.05506 -385.05506 -0.06758952 -0.45223158 0.35990204 -0.11043902 -385.05506 0 1799500 -385.05506 -385.05506 -0.047453962 -0.01528624 -0.045221352 -0.081854294 -385.05506 0 Loop time of 0.930832 on 1 procs for 476 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 = -385.054295374 -385.055059918 -385.055059918 Force two-norm initial, final = 0.363039 0.000116257 Force max component initial, final = 0.267995 6.3114e-05 Final line search alpha, max atom move = 1 6.3114e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76511 | 0.76511 | 0.76511 | 0.0 | 82.20 Neigh | 0.04011 | 0.04011 | 0.04011 | 0.0 | 4.31 Comm | 0.048533 | 0.048533 | 0.048533 | 0.0 | 5.21 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.06 Other | | 0.07645 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1799500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799500 -385.07241 -385.07241 -83.184528 237.56921 -233.93236 -253.19043 -385.07241 0 1799600 -385.07287 -385.07287 -3.0202109 -1.3205236 -3.1861307 -4.5539783 -385.07287 0 1799700 -385.07287 -385.07287 0.72647125 0.87653668 -0.11632251 1.4191996 -385.07287 0 1799800 -385.07287 -385.07287 0.9060031 0.29438237 0.49801497 1.925612 -385.07287 0 1799900 -385.07287 -385.07287 -0.043668156 -1.191572 0.5619952 0.49857229 -385.07287 0 1800000 -385.07287 -385.07287 -0.055159097 -0.027331405 -0.14205453 0.0039086426 -385.07287 0 1800100 -385.07287 -385.07287 -0.033591873 -0.033415385 -0.050711887 -0.016648345 -385.07287 0 1800200 -385.07287 -385.07287 -0.0064238571 -0.022786653 -0.0040775646 0.0075926466 -385.07287 0 1800300 -385.07287 -385.07287 3.6496401e-05 -0.00044430528 -5.3230876e-05 0.00060702536 -385.07287 0 1800400 -385.07287 -385.07287 -2.964078e-07 -2.5145491e-07 -1.3951099e-07 -4.9825748e-07 -385.07287 0 1800418 -385.07287 -385.07287 -3.3557896e-07 -3.1905822e-07 -3.7697291e-07 -3.1070575e-07 -385.07287 0 Loop time of 1.38269 on 1 procs for 918 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 = -385.072411979 -385.072873896 -385.072873896 Force two-norm initial, final = 0.328795 4.96367e-10 Force max component initial, final = 0.195172 2.90632e-10 Final line search alpha, max atom move = 1 2.90632e-10 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1712 | 1.1712 | 1.1712 | 0.0 | 84.71 Neigh | 0.023198 | 0.023198 | 0.023198 | 0.0 | 1.68 Comm | 0.030813 | 0.030813 | 0.030813 | 0.0 | 2.23 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.07 Other | | 0.1563 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22474 ave 22474 max 22474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22474 Ave neighs/atom = 193.741 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 : 1800418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800418 -385.08036 -385.08036 -22.262524 251.71234 -232.45401 -86.045906 -385.08036 0 1800500 -385.08049 -385.08049 -1.5329275 0.24803372 -2.9057523 -1.941064 -385.08049 0 1800600 -385.08049 -385.08049 0.50707746 1.149327 -1.4909063 1.8628117 -385.08049 0 1800700 -385.0805 -385.0805 0.57931332 0.12425363 0.65594665 0.95773967 -385.0805 0 1800800 -385.0805 -385.0805 0.11257372 0.079138298 0.12178427 0.13679859 -385.0805 0 1800900 -385.0805 -385.0805 0.005480077 0.0023928085 0.0066202613 0.0074271612 -385.0805 0 1801000 -385.0805 -385.0805 0.00045592757 0.0017088502 -0.0010463193 0.00070525177 -385.0805 0 1801100 -385.0805 -385.0805 0.00029411938 8.5102685e-05 0.00094012321 -0.00014286775 -385.0805 0 1801200 -385.0805 -385.0805 4.2313393e-08 -7.1094851e-09 8.0740347e-08 5.3309318e-08 -385.0805 0 1801233 -385.0805 -385.0805 -7.3098938e-10 -8.5488735e-10 -6.4261955e-09 5.0881147e-09 -385.0805 0 Loop time of 1.2024 on 1 procs for 815 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 = -385.080360475 -385.080495474 -385.080495474 Force two-norm initial, final = 0.273603 6.9316e-12 Force max component initial, final = 0.19401 4.95438e-12 Final line search alpha, max atom move = 1 4.95438e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0197 | 1.0197 | 1.0197 | 0.0 | 84.80 Neigh | 0.0073647 | 0.0073647 | 0.0073647 | 0.0 | 0.61 Comm | 0.054746 | 0.054746 | 0.054746 | 0.0 | 4.55 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.08 Other | | 0.1194 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801233 -385.07377 -385.07377 51.104403 244.29749 -216.701 125.71671 -385.07377 0 1801300 -385.07392 -385.07392 8.9050701 16.539454 17.270736 -7.0949796 -385.07392 0 1801400 -385.07393 -385.07393 -1.2251447 -1.294445 -1.1254042 -1.255585 -385.07393 0 1801500 -385.07393 -385.07393 -0.47168816 -0.3894623 -0.83634999 -0.18925219 -385.07393 0 1801600 -385.07393 -385.07393 -1.262688 -1.1737526 -0.11338922 -2.5009223 -385.07393 0 1801700 -385.07393 -385.07393 0.23174219 0.30446126 0.25228308 0.13848224 -385.07393 0 1801800 -385.07393 -385.07393 0.067471444 0.13147286 0.058819921 0.012121557 -385.07393 0 1801900 -385.07393 -385.07393 0.057982705 0.042809044 0.079419221 0.051719851 -385.07393 0 1802000 -385.07393 -385.07393 -0.026069487 0.21381679 -0.079495915 -0.21252933 -385.07393 0 1802100 -385.07393 -385.07393 0.0014613829 0.00077941643 0.0024563676 0.0011483646 -385.07393 0 1802200 -385.07393 -385.07393 0.00028118002 0.00021269878 0.00033035575 0.00030048552 -385.07393 0 1802300 -385.07393 -385.07393 -1.4574468e-06 -1.820459e-06 -1.0073537e-06 -1.5445277e-06 -385.07393 0 1802371 -385.07393 -385.07393 7.6555727e-08 7.1411619e-08 8.3452231e-08 7.480333e-08 -385.07393 0 Loop time of 1.70548 on 1 procs for 1138 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.073769642 -385.073927916 -385.073927916 Force two-norm initial, final = 0.271615 1.05317e-10 Force max component initial, final = 0.188288 6.43424e-11 Final line search alpha, max atom move = 1 6.43424e-11 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4645 | 1.4645 | 1.4645 | 0.0 | 85.87 Neigh | 0.0079265 | 0.0079265 | 0.0079265 | 0.0 | 0.46 Comm | 0.03476 | 0.03476 | 0.03476 | 0.0 | 2.04 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.02 Modify | 0.0012596 | 0.0012596 | 0.0012596 | 0.0 | 0.07 Other | | 0.1968 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22474 ave 22474 max 22474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22474 Ave neighs/atom = 193.741 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 : 1802371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802371 -385.0505 -385.0505 133.18584 216.94854 -183.2978 365.90678 -385.0505 0 1802400 -385.05126 -385.05126 -2.0735749 -5.4300201 3.2761683 -4.066873 -385.05126 0 1802500 -385.05132 -385.05132 -0.091588687 1.2040464 -0.62762466 -0.85118779 -385.05132 0 1802600 -385.05133 -385.05133 0.29547165 0.15571094 0.38035869 0.35034534 -385.05133 0 1802700 -385.05133 -385.05133 0.17097481 0.12695437 0.13563449 0.25033556 -385.05133 0 1802800 -385.05133 -385.05133 -0.061854154 -0.049896537 -0.15636239 0.020696464 -385.05133 0 1802900 -385.05133 -385.05133 -0.015020175 -0.061915032 0.012647814 0.0042066947 -385.05133 0 1803000 -385.05133 -385.05133 -0.0040598645 0.0020246494 0.0026658633 -0.016870106 -385.05133 0 1803100 -385.05133 -385.05133 -0.0022443322 -0.0016374163 -0.0015781577 -0.0035174224 -385.05133 0 1803200 -385.05133 -385.05133 -5.9219772e-06 -6.2172461e-06 -6.727936e-06 -4.8207496e-06 -385.05133 0 1803224 -385.05133 -385.05133 -2.7121054e-06 -1.5811212e-06 -3.5092279e-06 -3.0459671e-06 -385.05133 0 Loop time of 1.56839 on 1 procs for 853 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 = -385.050504114 -385.051325087 -385.051325087 Force two-norm initial, final = 0.367986 3.83579e-09 Force max component initial, final = 0.282033 2.70596e-09 Final line search alpha, max atom move = 1 2.70596e-09 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4162 | 1.4162 | 1.4162 | 0.0 | 90.29 Neigh | 0.017556 | 0.017556 | 0.017556 | 0.0 | 1.12 Comm | 0.027167 | 0.027167 | 0.027167 | 0.0 | 1.73 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.06 Other | | 0.1064 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 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 : 1803224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803224 -385.01154 -385.01154 209.12821 171.70173 -139.13834 594.82123 -385.01154 0 1803300 -385.01352 -385.01352 -12.446251 26.0755 -7.6896992 -55.724554 -385.01352 0 1803400 -385.01357 -385.01357 0.15139285 -1.8849409 -0.074349761 2.4134693 -385.01357 0 1803500 -385.01358 -385.01358 0.11224372 0.41806758 0.17811342 -0.25944985 -385.01358 0 1803600 -385.01358 -385.01358 0.057751689 -0.046372886 0.14942182 0.070206131 -385.01358 0 1803700 -385.01358 -385.01358 -0.0046850703 -0.022359051 0.017728677 -0.0094248366 -385.01358 0 1803800 -385.01358 -385.01358 -8.4796607e-05 0.0048887221 -0.0014891895 -0.0036539224 -385.01358 0 1803900 -385.01358 -385.01358 6.442893e-05 -4.5583447e-05 7.2581482e-05 0.00016628876 -385.01358 0 1804000 -385.01358 -385.01358 3.2869228e-07 6.849396e-07 8.2902651e-08 2.1823458e-07 -385.01358 0 1804083 -385.01358 -385.01358 -8.660803e-10 -1.419217e-09 -2.9718865e-09 1.7928626e-09 -385.01358 0 Loop time of 1.06523 on 1 procs for 859 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 = -385.011539025 -385.013577455 -385.013577455 Force two-norm initial, final = 0.510753 4.6676e-12 Force max component initial, final = 0.458544 2.29202e-12 Final line search alpha, max atom move = 1 2.29202e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88338 | 0.88338 | 0.88338 | 0.0 | 82.93 Neigh | 0.058128 | 0.058128 | 0.058128 | 0.0 | 5.46 Comm | 0.031852 | 0.031852 | 0.031852 | 0.0 | 2.99 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.09 Other | | 0.09075 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1804083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804083 -384.96045 -384.96045 260.73553 110.33649 -93.797182 765.66727 -384.96045 0 1804100 -384.96342 -384.96342 -9.8477841 -20.427752 -5.8209164 -3.2946834 -384.96342 0 1804200 -384.96377 -384.96377 8.0504904 21.618351 6.3583951 -3.8252751 -384.96377 0 1804300 -384.96378 -384.96378 -0.050343595 0.029106842 0.14864365 -0.32878128 -384.96378 0 1804400 -384.96379 -384.96379 0.060064361 0.16331502 -0.18732778 0.20420585 -384.96379 0 1804500 -384.96379 -384.96379 0.0042235515 0.021089017 -0.047741477 0.039323114 -384.96379 0 1804600 -384.96379 -384.96379 -0.0073344086 -0.014288948 -0.03030293 0.022588652 -384.96379 0 1804700 -384.96379 -384.96379 0.0010128718 0.0010983123 -0.0055993737 0.0075396766 -384.96379 0 Loop time of 0.976765 on 1 procs for 617 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 = -384.960449158 -384.963785456 -384.963785456 Force two-norm initial, final = 0.631507 8.25853e-06 Force max component initial, final = 0.590383 5.8122e-06 Final line search alpha, max atom move = 1 5.8122e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77691 | 0.77691 | 0.77691 | 0.0 | 79.54 Neigh | 0.065913 | 0.065913 | 0.065913 | 0.0 | 6.75 Comm | 0.039957 | 0.039957 | 0.039957 | 0.0 | 4.09 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.07 Other | | 0.09314 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 118 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1804700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804700 -384.90154 -384.90154 282.47184 40.842703 -53.59873 860.17155 -384.90154 0 1804800 -384.90581 -384.90581 13.278439 9.8027992 20.422464 9.6100541 -384.90581 0 1804900 -384.90584 -384.90584 2.1146728 -4.0491905 -1.3461012 11.73931 -384.90584 0 1805000 -384.90584 -384.90584 0.79981311 1.4844941 0.33799473 0.5769505 -384.90584 0 1805100 -384.90584 -384.90584 -0.15780252 -0.094079088 -0.27145096 -0.10787753 -384.90584 0 1805200 -384.90584 -384.90584 0.05691838 0.081004296 0.054260556 0.03549029 -384.90584 0 1805300 -384.90584 -384.90584 0.071244806 0.085823793 0.059997674 0.06791295 -384.90584 0 1805400 -384.90584 -384.90584 -0.0035172617 -0.020829626 -0.0098345813 0.020112423 -384.90584 0 1805500 -384.90584 -384.90584 -0.0028439836 -0.0015037413 -0.0035951374 -0.0034330719 -384.90584 0 1805600 -384.90584 -384.90584 -1.5539496e-05 -1.8490812e-05 -3.3945963e-05 5.8182876e-06 -384.90584 0 1805700 -384.90584 -384.90584 -4.9704877e-05 -4.4726718e-05 -4.0310238e-05 -6.4077674e-05 -384.90584 0 1805800 -384.90584 -384.90584 -5.8364094e-09 -3.2662184e-08 -4.6362783e-08 6.1515739e-08 -384.90584 0 1805874 -384.90584 -384.90584 -6.9846715e-09 -9.2944718e-09 -8.3740991e-10 -1.0822133e-08 -384.90584 0 Loop time of 1.57043 on 1 procs for 1174 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 = -384.901542085 -384.905839406 -384.905839406 Force two-norm initial, final = 0.702791 1.25727e-11 Force max component initial, final = 0.663435 8.34485e-12 Final line search alpha, max atom move = 1 8.34485e-12 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3293 | 1.3293 | 1.3293 | 0.0 | 84.64 Neigh | 0.053333 | 0.053333 | 0.053333 | 0.0 | 3.40 Comm | 0.064347 | 0.064347 | 0.064347 | 0.0 | 4.10 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.02 Modify | 0.0013118 | 0.0013118 | 0.0013118 | 0.0 | 0.08 Other | | 0.1219 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1805874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805874 -384.83886 -384.83886 282.82813 -22.471038 -21.123137 892.07858 -384.83886 0 1805900 -384.8432 -384.8432 16.2833 127.54974 -26.02093 -52.678911 -384.8432 0 1806000 -384.84351 -384.84351 1.8007167 3.8985815 9.4456747 -7.9421062 -384.84351 0 1806100 -384.84352 -384.84352 -0.18725898 0.15653301 0.3027306 -1.0210406 -384.84352 0 1806200 -384.84352 -384.84352 -0.36630093 -0.478441 -0.52101818 -0.099443621 -384.84352 0 1806300 -384.84352 -384.84352 -0.22498761 -0.38299678 -0.46258113 0.17061506 -384.84352 0 1806400 -384.84352 -384.84352 -0.11598681 -0.00070880519 -0.22478029 -0.12247132 -384.84352 0 1806500 -384.84352 -384.84352 -0.052093967 -0.10058303 -0.09181475 0.036115883 -384.84352 0 1806600 -384.84352 -384.84352 -0.14653344 -0.11506726 -0.30769251 -0.016840529 -384.84352 0 1806700 -384.84352 -384.84352 -0.0090582359 -0.010889361 -0.01733152 0.0010461734 -384.84352 0 1806800 -384.84352 -384.84352 -0.0084409557 -0.021840762 0.0019799506 -0.0054620558 -384.84352 0 1806900 -384.84352 -384.84352 -0.0012421183 -0.00214444 0.00062222344 -0.0022041385 -384.84352 0 1807000 -384.84352 -384.84352 -1.5422654e-06 -9.2139392e-06 -9.5565921e-06 1.4143735e-05 -384.84352 0 1807048 -384.84352 -384.84352 -4.4794196e-07 -4.7081989e-07 -4.763699e-07 -3.966361e-07 -384.84352 0 Loop time of 1.59659 on 1 procs for 1174 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 = -384.838864399 -384.843516082 -384.843516082 Force two-norm initial, final = 0.729702 7.57589e-10 Force max component initial, final = 0.688251 3.6764e-10 Final line search alpha, max atom move = 1 3.6764e-10 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3673 | 1.3673 | 1.3673 | 0.0 | 85.64 Neigh | 0.052829 | 0.052829 | 0.052829 | 0.0 | 3.31 Comm | 0.040725 | 0.040725 | 0.040725 | 0.0 | 2.55 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0013146 | 0.0013146 | 0.0013146 | 0.0 | 0.08 Other | | 0.1342 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1807048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807048 -384.77575 -384.77575 277.12393 -66.517101 2.2254137 895.66347 -384.77575 0 1807100 -384.78026 -384.78026 50.795978 59.769351 32.186087 60.432495 -384.78026 0 1807200 -384.78036 -384.78036 -2.4824332 -4.1330556 0.078082752 -3.3923269 -384.78036 0 1807300 -384.78036 -384.78036 0.53170718 0.80712335 0.12209046 0.66590773 -384.78036 0 1807400 -384.78036 -384.78036 -0.028951745 1.212174 -1.3814287 0.082399427 -384.78036 0 1807500 -384.78036 -384.78036 0.99547525 1.6521137 -0.3779945 1.7123066 -384.78036 0 1807600 -384.78036 -384.78036 0.23898609 0.14595699 0.25587439 0.3151269 -384.78036 0 1807700 -384.78036 -384.78036 0.42583831 0.91171859 -0.061934513 0.42773086 -384.78036 0 1807800 -384.78036 -384.78036 -0.064306149 -0.064559774 -0.11545623 -0.012902445 -384.78036 0 1807900 -384.78036 -384.78036 -0.020973443 -0.0024257986 -0.037979531 -0.022515 -384.78036 0 1808000 -384.78036 -384.78036 -0.016508917 -0.025659616 -0.023480694 -0.00038643955 -384.78036 0 1808100 -384.78036 -384.78036 -0.0066068138 -0.0098310659 0.0015825462 -0.011571922 -384.78036 0 1808200 -384.78036 -384.78036 -8.1811453e-06 -2.7018564e-05 5.6654666e-06 -3.1903381e-06 -384.78036 0 1808300 -384.78036 -384.78036 -4.6104332e-06 -3.7491733e-06 -4.6356491e-06 -5.446477e-06 -384.78036 0 1808359 -384.78036 -384.78036 8.5401378e-09 5.0795264e-09 1.1100828e-08 9.4400588e-09 -384.78036 0 Loop time of 2.29327 on 1 procs for 1311 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 = -384.775745054 -384.780360849 -384.780360849 Force two-norm initial, final = 0.734713 1.62e-11 Force max component initial, final = 0.691228 8.56941e-12 Final line search alpha, max atom move = 1 8.56941e-12 Iterations, force evaluations = 1311 2622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9354 | 1.9354 | 1.9354 | 0.0 | 84.39 Neigh | 0.076302 | 0.076302 | 0.076302 | 0.0 | 3.33 Comm | 0.056016 | 0.056016 | 0.056016 | 0.0 | 2.44 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0014865 | 0.0014865 | 0.0014865 | 0.0 | 0.06 Other | | 0.2239 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 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 : 1808359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808359 -384.71529 -384.71529 267.78386 -91.350899 12.64711 882.05536 -384.71529 0 1808400 -384.71943 -384.71943 56.179274 21.213042 103.70357 43.621211 -384.71943 0 1808500 -384.71965 -384.71965 -9.7559437 -19.413118 -13.157802 3.303088 -384.71965 0 1808600 -384.71965 -384.71965 -0.42239707 -0.22791247 -0.57821889 -0.46105986 -384.71965 0 1808700 -384.71965 -384.71965 0.22904572 -0.089071875 0.064081303 0.71212772 -384.71965 0 1808800 -384.71965 -384.71965 -0.01596503 0.099208436 -0.055891759 -0.091211768 -384.71965 0 1808900 -384.71965 -384.71965 -0.0021709589 -0.0043959756 -0.0034081885 0.0012912875 -384.71965 0 1809000 -384.71965 -384.71965 -0.02013147 -0.023733129 -0.01221097 -0.024450311 -384.71965 0 1809100 -384.71965 -384.71965 -0.00095814057 -0.00094234293 -0.00088586457 -0.0010462142 -384.71965 0 1809200 -384.71965 -384.71965 -8.6906526e-06 -7.1593138e-06 -9.719274e-06 -9.1933702e-06 -384.71965 0 1809300 -384.71965 -384.71965 -2.6447205e-08 -2.0478321e-07 6.2463293e-08 6.2978303e-08 -384.71965 0 1809308 -384.71965 -384.71965 -3.2402166e-08 4.8105467e-08 -1.1611164e-07 -2.9200327e-08 -384.71965 0 Loop time of 1.147 on 1 procs for 949 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.715288922 -384.719650186 -384.719650186 Force two-norm initial, final = 0.724001 1.05003e-10 Force max component initial, final = 0.680933 8.96603e-11 Final line search alpha, max atom move = 1 8.96603e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94284 | 0.94284 | 0.94284 | 0.0 | 82.20 Neigh | 0.084645 | 0.084645 | 0.084645 | 0.0 | 7.38 Comm | 0.030052 | 0.030052 | 0.030052 | 0.0 | 2.62 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.08 Other | | 0.08837 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 88 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 : 1809308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809308 -384.66018 -384.66018 253.73287 -99.038857 17.002321 843.23516 -384.66018 0 1809400 -384.66396 -384.66396 -12.780288 10.769029 -28.415146 -20.694747 -384.66396 0 1809500 -384.66397 -384.66397 -0.091082473 0.29004611 -0.7612081 0.19791458 -384.66397 0 1809600 -384.66398 -384.66398 -0.15883294 0.42927188 -0.53815729 -0.36761343 -384.66398 0 1809700 -384.66398 -384.66398 -0.033738059 -0.0092529091 -0.01396937 -0.077991897 -384.66398 0 1809800 -384.66398 -384.66398 0.0079526036 0.0050038472 0.0054690931 0.013384871 -384.66398 0 1809900 -384.66398 -384.66398 0.0012818187 -0.0012314747 0.00023927372 0.0048376571 -384.66398 0 1809999 -384.66398 -384.66398 -0.00086906292 -0.0010245491 -0.00068276879 -0.00089987083 -384.66398 0 Loop time of 0.814911 on 1 procs for 691 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 = -384.660184423 -384.663975296 -384.663975296 Force two-norm initial, final = 0.690865 1.94099e-06 Force max component initial, final = 0.651165 7.91575e-07 Final line search alpha, max atom move = 1 7.91575e-07 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67653 | 0.67653 | 0.67653 | 0.0 | 83.02 Neigh | 0.03746 | 0.03746 | 0.03746 | 0.0 | 4.60 Comm | 0.034819 | 0.034819 | 0.034819 | 0.0 | 4.27 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.09 Other | | 0.06522 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809999 -384.61189 -384.61189 230.0771 -96.056203 14.474028 771.81346 -384.61189 0 1810000 -384.61207 -384.61207 -281.97645 -370.1895 -319.09531 -156.64453 -384.61207 0 1810100 -384.6149 -384.6149 -1.9928553 4.0343508 -1.7051303 -8.3077864 -384.6149 0 1810200 -384.61492 -384.61492 -6.3422972 -10.795032 -10.773829 2.5419688 -384.61492 0 1810300 -384.61492 -384.61492 -3.4876217 -4.8369101 -4.8453859 -0.78056901 -384.61492 0 1810400 -384.61492 -384.61492 1.5614207 1.0483615 0.19276365 3.443137 -384.61492 0 1810500 -384.61492 -384.61492 0.020407574 0.02655037 0.044343157 -0.0096708043 -384.61492 0 1810600 -384.61492 -384.61492 0.0066339376 0.017362712 0.0085892841 -0.0060501833 -384.61492 0 1810700 -384.61492 -384.61492 0.0081810305 0.02370013 0.012246299 -0.011403337 -384.61492 0 1810800 -384.61492 -384.61492 -0.00013753573 0.00080314006 -0.0018406348 0.00062488751 -384.61492 0 1810900 -384.61492 -384.61492 -1.006063e-05 0.00010995058 -0.00012841408 -1.1718397e-05 -384.61492 0 1811000 -384.61492 -384.61492 -2.0360343e-07 1.7284263e-06 -1.1714136e-06 -1.1678229e-06 -384.61492 0 1811100 -384.61492 -384.61492 -5.162412e-07 -5.2380804e-07 -5.8755421e-07 -4.3736134e-07 -384.61492 0 1811171 -384.61492 -384.61492 3.3524874e-09 -1.4131485e-10 5.2479466e-09 4.9508304e-09 -384.61492 0 Loop time of 1.34037 on 1 procs for 1172 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 = -384.611891519 -384.614924138 -384.614924138 Force two-norm initial, final = 0.631276 8.1825e-12 Force max component initial, final = 0.596194 4.05482e-12 Final line search alpha, max atom move = 1 4.05482e-12 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1408 | 1.1408 | 1.1408 | 0.0 | 85.11 Neigh | 0.053217 | 0.053217 | 0.053217 | 0.0 | 3.97 Comm | 0.037317 | 0.037317 | 0.037317 | 0.0 | 2.78 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.02 Modify | 0.0011761 | 0.0011761 | 0.0011761 | 0.0 | 0.09 Other | | 0.1076 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 107 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811171 -384.57083 -384.57083 198.19111 -84.45371 9.306447 669.72059 -384.57083 0 1811200 -384.57301 -384.57301 6.1864281 19.912222 -14.752337 13.399399 -384.57301 0 1811300 -384.57312 -384.57312 16.355887 23.056822 24.082984 1.9278541 -384.57312 0 1811400 -384.57313 -384.57313 5.1676553 7.381728 7.4147989 0.70643885 -384.57313 0 1811500 -384.57313 -384.57313 -1.8089547 -1.0461546 -0.6174904 -3.7632191 -384.57313 0 1811600 -384.57313 -384.57313 -0.029683494 -0.04427125 -0.037768758 -0.0070104744 -384.57313 0 1811700 -384.57313 -384.57313 -0.045555923 -0.023425124 -0.087774756 -0.02546789 -384.57313 0 1811800 -384.57313 -384.57313 -0.015339113 -0.029257876 0.010904079 -0.02766354 -384.57313 0 1811900 -384.57313 -384.57313 0.00015580609 -0.00086075893 0.0027813435 -0.0014531663 -384.57313 0 1812000 -384.57313 -384.57313 -2.4821671e-06 -5.6957792e-05 1.7058551e-05 3.245274e-05 -384.57313 0 1812100 -384.57313 -384.57313 6.6651658e-07 7.8741248e-07 2.9691693e-06 -1.7570321e-06 -384.57313 0 1812150 -384.57313 -384.57313 -1.0749591e-08 -5.6330158e-09 1.7813541e-08 -4.44293e-08 -384.57313 0 Loop time of 1.1556 on 1 procs for 979 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 = -384.570833875 -384.573130319 -384.573130319 Force two-norm initial, final = 0.547326 5.51977e-11 Force max component initial, final = 0.517474 3.43256e-11 Final line search alpha, max atom move = 1 3.43256e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96147 | 0.96147 | 0.96147 | 0.0 | 83.20 Neigh | 0.070724 | 0.070724 | 0.070724 | 0.0 | 6.12 Comm | 0.033069 | 0.033069 | 0.033069 | 0.0 | 2.86 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.08 Other | | 0.0892 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 149 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1812150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812150 -384.53701 -384.53701 167.16415 -62.534845 10.359467 553.66784 -384.53701 0 1812200 -384.53846 -384.53846 -1.8777775 -26.82605 1.0402789 20.152438 -384.53846 0 1812300 -384.53851 -384.53851 6.7204338 -2.9701192 -0.22127121 23.352692 -384.53851 0 1812400 -384.53852 -384.53852 1.6979968 -0.093109992 -0.38761029 5.5747107 -384.53852 0 1812500 -384.53852 -384.53852 1.0796819 0.64948624 0.16940423 2.4201554 -384.53852 0 1812600 -384.53852 -384.53852 0.364003 0.28905987 0.36471133 0.4382378 -384.53852 0 1812700 -384.53852 -384.53852 -0.15492905 -0.12061576 -0.26398295 -0.080188431 -384.53852 0 1812800 -384.53852 -384.53852 -0.032072045 -0.030230224 -0.010243406 -0.055742505 -384.53852 0 1812825 -384.53852 -384.53852 0.059844561 0.11983666 -0.016474867 0.076171888 -384.53852 0 Loop time of 0.804947 on 1 procs for 675 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 = -384.537012146 -384.538520838 -384.538520838 Force two-norm initial, final = 0.451587 0.000116627 Force max component initial, final = 0.42791 9.26449e-05 Final line search alpha, max atom move = 1 9.26449e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60604 | 0.60604 | 0.60604 | 0.0 | 75.29 Neigh | 0.10891 | 0.10891 | 0.10891 | 0.0 | 13.53 Comm | 0.027014 | 0.027014 | 0.027014 | 0.0 | 3.36 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.08 Other | | 0.06221 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 206 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1812825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812825 -384.51015 -384.51015 128.37112 -46.441138 8.0124254 423.54206 -384.51015 0 1812900 -384.51105 -384.51105 -4.5221816 -10.03107 -1.0841033 -2.4513712 -384.51105 0 1813000 -384.51107 -384.51107 -6.5513097 -5.6855366 -1.1736585 -12.794734 -384.51107 0 1813100 -384.51107 -384.51107 0.031377743 -0.33815689 0.25858862 0.17370149 -384.51107 0 1813200 -384.51107 -384.51107 -0.02199875 -0.030268674 -0.01084757 -0.024880006 -384.51107 0 1813300 -384.51107 -384.51107 0.0016545084 0.006240553 -0.0020782421 0.00080121424 -384.51107 0 1813400 -384.51107 -384.51107 0.0051107041 0.0045197742 0.0053732079 0.0054391303 -384.51107 0 1813500 -384.51107 -384.51107 0.00012848178 0.00090881443 -0.00088362452 0.00036025544 -384.51107 0 1813600 -384.51107 -384.51107 -8.5391538e-05 -9.7865456e-05 -7.4691885e-05 -8.3617273e-05 -384.51107 0 1813700 -384.51107 -384.51107 -9.4756011e-09 9.6371781e-09 -7.1886517e-09 -3.087533e-08 -384.51107 0 1813764 -384.51107 -384.51107 -2.4960997e-09 1.038824e-09 -1.1938598e-09 -7.3332633e-09 -384.51107 0 Loop time of 1.26555 on 1 procs for 939 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 = -384.510150869 -384.511068508 -384.511068508 Force two-norm initial, final = 0.345374 6.4419e-12 Force max component initial, final = 0.327406 5.66847e-12 Final line search alpha, max atom move = 1 5.66847e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1043 | 1.1043 | 1.1043 | 0.0 | 87.26 Neigh | 0.02282 | 0.02282 | 0.02282 | 0.0 | 1.80 Comm | 0.030569 | 0.030569 | 0.030569 | 0.0 | 2.42 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.08 Other | | 0.1067 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 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 : 1813764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813764 -384.49076 -384.49076 90.700512 -33.137053 7.6427551 297.59583 -384.49076 0 1813800 -384.49118 -384.49118 -6.5656541 -0.71733463 -6.5785839 -12.401044 -384.49118 0 1813900 -384.4912 -384.4912 -1.8066167 -2.1192061 -2.1186807 -1.1819634 -384.4912 0 1814000 -384.4912 -384.4912 0.53990364 1.2795815 -0.07029919 0.41042864 -384.4912 0 1814100 -384.4912 -384.4912 0.041818271 -0.12174438 0.14858945 0.098609749 -384.4912 0 1814200 -384.4912 -384.4912 0.001474138 -0.0018742373 0.010789083 -0.0044924319 -384.4912 0 1814300 -384.4912 -384.4912 -2.8236693e-05 0.00024900453 -8.7497439e-05 -0.00024621716 -384.4912 0 1814400 -384.4912 -384.4912 -5.2382656e-07 -5.5256991e-07 4.9674144e-07 -1.5156512e-06 -384.4912 0 1814500 -384.4912 -384.4912 3.7859687e-08 1.2821567e-07 3.8048806e-08 -5.2685418e-08 -384.4912 0 1814527 -384.4912 -384.4912 -6.386982e-09 -6.1947566e-09 -1.1731647e-08 -1.2345423e-09 -384.4912 0 Loop time of 1.01768 on 1 procs for 763 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 = -384.490755667 -384.491203632 -384.491203632 Force two-norm initial, final = 0.242621 1.30175e-11 Force max component initial, final = 0.230086 9.07137e-12 Final line search alpha, max atom move = 1 9.07137e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8645 | 0.8645 | 0.8645 | 0.0 | 84.95 Neigh | 0.026101 | 0.026101 | 0.026101 | 0.0 | 2.56 Comm | 0.026809 | 0.026809 | 0.026809 | 0.0 | 2.63 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.09 Other | | 0.09918 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 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 : 1814527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814527 -384.47961 -384.47961 50.654431 -17.77002 2.0794663 167.65385 -384.47961 0 1814600 -384.47975 -384.47975 -6.4494712 -8.9465006 -8.4535628 -1.9483502 -384.47975 0 1814700 -384.47976 -384.47976 -0.89735679 -1.3675196 -1.2275296 -0.09702111 -384.47976 0 1814800 -384.47976 -384.47976 -0.045227475 -0.34677387 -0.34002627 0.55111772 -384.47976 0 1814900 -384.47976 -384.47976 -0.070179177 -0.049388107 0.001726298 -0.16287572 -384.47976 0 1815000 -384.47976 -384.47976 0.024283944 0.020455589 0.044826853 0.0075693895 -384.47976 0 1815057 -384.47976 -384.47976 -0.01276506 -0.008839768 -0.017025075 -0.012430337 -384.47976 0 Loop time of 0.656073 on 1 procs for 530 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 = -384.479612333 -384.479756929 -384.479756929 Force two-norm initial, final = 0.136347 1.78631e-05 Force max component initial, final = 0.129638 1.31654e-05 Final line search alpha, max atom move = 1 1.31654e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54853 | 0.54853 | 0.54853 | 0.0 | 83.61 Neigh | 0.030826 | 0.030826 | 0.030826 | 0.0 | 4.70 Comm | 0.019159 | 0.019159 | 0.019159 | 0.0 | 2.92 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.10 Other | | 0.05683 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 1815057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815057 -384.47745 -384.47745 16.491178 10.611476 -7.8291102 46.691169 -384.47745 0 1815100 -384.47746 -384.47746 3.8925126 1.4604563 2.9710991 7.2459825 -384.47746 0 1815200 -384.47746 -384.47746 1.4719454 0.68894045 1.2198243 2.5070714 -384.47746 0 1815300 -384.47746 -384.47746 0.3276628 0.4213526 0.36305718 0.19857861 -384.47746 0 1815400 -384.47746 -384.47746 -0.4620602 -0.41384102 -0.43094005 -0.54139953 -384.47746 0 1815500 -384.47746 -384.47746 0.036511564 0.049112847 -0.024098254 0.084520098 -384.47746 0 1815600 -384.47746 -384.47746 0.030162764 -0.0045202522 0.047788241 0.047220303 -384.47746 0 1815700 -384.47746 -384.47746 0.031332688 0.00058374272 0.06186559 0.031548732 -384.47746 0 1815800 -384.47746 -384.47746 0.017720551 0.0025267056 0.02394995 0.026684998 -384.47746 0 1815900 -384.47746 -384.47746 0.00024272103 0.0017092595 -0.0023619168 0.0013808204 -384.47746 0 1816000 -384.47746 -384.47746 2.7489421e-05 -0.00013837842 3.360925e-05 0.00018723743 -384.47746 0 1816100 -384.47746 -384.47746 2.3470302e-06 3.1459422e-06 1.6862808e-06 2.2088675e-06 -384.47746 0 1816191 -384.47746 -384.47746 2.3709812e-09 2.4597113e-08 -1.6952022e-08 -5.3214829e-10 -384.47746 0 Loop time of 1.32127 on 1 procs for 1134 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 = -384.47744886 -384.477462416 -384.477462416 Force two-norm initial, final = 0.0393534 3.3534e-11 Force max component initial, final = 0.036106 1.9021e-11 Final line search alpha, max atom move = 1 1.9021e-11 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1647 | 1.1647 | 1.1647 | 0.0 | 88.15 Neigh | 0.004329 | 0.004329 | 0.004329 | 0.0 | 0.33 Comm | 0.035368 | 0.035368 | 0.035368 | 0.0 | 2.68 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.02 Modify | 0.0012367 | 0.0012367 | 0.0012367 | 0.0 | 0.09 Other | | 0.1154 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 1816191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816191 -384.48438 -384.48438 -23.068295 36.755529 -19.841301 -86.119113 -384.48438 0 1816200 -384.48442 -384.48442 -14.653058 -13.425027 -15.185154 -15.348993 -384.48442 0 1816300 -384.48443 -384.48443 -3.8889476 -5.8523028 -4.596096 -1.2184439 -384.48443 0 1816400 -384.48443 -384.48443 -0.78523524 -1.0353368 -1.4962492 0.17588031 -384.48443 0 1816500 -384.48443 -384.48443 0.23371942 0.33299198 0.32600777 0.042158503 -384.48443 0 1816600 -384.48443 -384.48443 -0.16798062 -0.11531692 -0.23592656 -0.15269839 -384.48443 0 1816700 -384.48443 -384.48443 -0.09113049 -0.10601522 -0.08468143 -0.082694822 -384.48443 0 1816800 -384.48443 -384.48443 -0.014100553 -0.035889481 -0.026900168 0.020487991 -384.48443 0 1816900 -384.48443 -384.48443 -0.010387137 -0.0083714784 -0.009285539 -0.013504393 -384.48443 0 1816997 -384.48443 -384.48443 -0.00032877264 0.00055426228 0.00064128724 -0.0021818674 -384.48443 0 Loop time of 0.945824 on 1 procs for 806 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 = -384.484378827 -384.484428039 -384.484428039 Force two-norm initial, final = 0.0781155 2.79213e-06 Force max component initial, final = 0.0665966 1.68728e-06 Final line search alpha, max atom move = 1 1.68728e-06 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82762 | 0.82762 | 0.82762 | 0.0 | 87.50 Neigh | 0.0047052 | 0.0047052 | 0.0047052 | 0.0 | 0.50 Comm | 0.026707 | 0.026707 | 0.026707 | 0.0 | 2.82 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.10 Other | | 0.0857 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 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 : 1816997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816997 -384.49979 -384.49979 -67.216938 45.390496 -27.022472 -220.01884 -384.49979 0 1817000 -384.49984 -384.49984 35.589285 -180.36458 82.792196 204.34024 -384.49984 0 1817100 -384.50005 -384.50005 -8.6375358 -12.357457 -12.404323 -1.1508281 -384.50005 0 1817200 -384.50005 -384.50005 -3.4248318 -4.5980477 -4.6200887 -1.0563591 -384.50005 0 1817300 -384.50005 -384.50005 0.36621578 0.31540079 0.29441883 0.48882771 -384.50005 0 1817400 -384.50005 -384.50005 0.29297518 0.24689838 0.24939915 0.38262801 -384.50005 0 1817500 -384.50005 -384.50005 -0.044894713 -0.053613507 -0.020670408 -0.060400224 -384.50005 0 1817600 -384.50005 -384.50005 -0.00021266694 0.0024081818 -0.014109046 0.011062863 -384.50005 0 1817700 -384.50005 -384.50005 -4.2854674e-05 0.00040855237 -7.1146186e-05 -0.0004659702 -384.50005 0 1817800 -384.50005 -384.50005 3.1457058e-07 1.1616315e-06 5.5903437e-07 -7.7695414e-07 -384.50005 0 1817878 -384.50005 -384.50005 -3.7564756e-08 -5.4167632e-09 -7.2363088e-08 -3.4914417e-08 -384.50005 0 Loop time of 1.13296 on 1 procs for 881 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 = -384.499787675 -384.500053268 -384.500053268 Force two-norm initial, final = 0.183321 6.23524e-11 Force max component initial, final = 0.170138 5.59546e-11 Final line search alpha, max atom move = 1 5.59546e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95387 | 0.95387 | 0.95387 | 0.0 | 84.19 Neigh | 0.039745 | 0.039745 | 0.039745 | 0.0 | 3.51 Comm | 0.030666 | 0.030666 | 0.030666 | 0.0 | 2.71 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.0011282 | 0.0011282 | 0.0011282 | 0.0 | 0.10 Other | | 0.1074 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1817878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817878 -384.52287 -384.52287 -114.58657 41.684352 -26.225405 -359.21865 -384.52287 0 1817900 -384.5235 -384.5235 -58.608274 2.8972966 -96.751257 -81.970861 -384.5235 0 1818000 -384.52354 -384.52354 -17.78685 -24.942141 -24.674317 -3.7440924 -384.52354 0 1818100 -384.52355 -384.52355 -5.1615547 -7.1852846 -7.1349406 -1.164439 -384.52355 0 1818200 -384.52355 -384.52355 0.2051825 0.033926911 0.0071865949 0.57443399 -384.52355 0 1818300 -384.52355 -384.52355 0.80234402 1.4561918 0.53142877 0.41941155 -384.52355 0 1818400 -384.52355 -384.52355 0.21933129 0.20533428 0.26237467 0.19028491 -384.52355 0 1818454 -384.52355 -384.52355 0.014573902 0.0072241544 0.026708189 0.0097893609 -384.52355 0 Loop time of 0.752276 on 1 procs for 576 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 = -384.522865852 -384.523551136 -384.523551136 Force two-norm initial, final = 0.292858 2.30713e-05 Force max component initial, final = 0.277756 2.06487e-05 Final line search alpha, max atom move = 1 2.06487e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.575 | 0.575 | 0.575 | 0.0 | 76.43 Neigh | 0.08945 | 0.08945 | 0.08945 | 0.0 | 11.89 Comm | 0.025131 | 0.025131 | 0.025131 | 0.0 | 3.34 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.08 Other | | 0.06195 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 160 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1818454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818454 -384.5533 -384.5533 -159.27201 43.281517 -23.644782 -497.45277 -384.5533 0 1818500 -384.5545 -384.5545 26.420659 19.140763 22.912269 37.208945 -384.5545 0 1818600 -384.55457 -384.55457 6.4126441 -0.62930021 -1.9419348 21.809167 -384.55457 0 1818700 -384.55458 -384.55458 1.0063472 -0.021663459 -0.2319384 3.2726433 -384.55458 0 1818800 -384.55458 -384.55458 0.50308575 0.81481474 0.3327651 0.3616774 -384.55458 0 1818900 -384.55458 -384.55458 0.19122979 -0.090132612 0.49342282 0.17039918 -384.55458 0 1819000 -384.55458 -384.55458 -0.0013177589 -0.046018796 0.10485947 -0.062793952 -384.55458 0 1819100 -384.55458 -384.55458 0.005151153 0.018912955 -0.014295528 0.010836031 -384.55458 0 1819200 -384.55458 -384.55458 -0.010840947 -0.020697208 -0.0089403544 -0.0028852789 -384.55458 0 1819300 -384.55458 -384.55458 -5.1483548e-05 -2.5334563e-05 -9.5715539e-05 -3.3400541e-05 -384.55458 0 1819400 -384.55458 -384.55458 -1.5298517e-05 -1.4934482e-05 -1.4121629e-05 -1.683944e-05 -384.55458 0 1819500 -384.55458 -384.55458 -2.9810683e-08 -6.130042e-08 -1.3335779e-08 -1.479585e-08 -384.55458 0 1819552 -384.55458 -384.55458 -1.8672671e-08 -3.2237599e-08 -3.0118209e-08 6.337795e-09 -384.55458 0 Loop time of 1.5084 on 1 procs for 1098 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.553301585 -384.554580619 -384.554580619 Force two-norm initial, final = 0.40271 3.75893e-11 Force max component initial, final = 0.384582 2.49156e-11 Final line search alpha, max atom move = 1 2.49156e-11 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1845 | 1.1845 | 1.1845 | 0.0 | 78.53 Neigh | 0.16147 | 0.16147 | 0.16147 | 0.0 | 10.70 Comm | 0.044319 | 0.044319 | 0.044319 | 0.0 | 2.94 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.0013046 | 0.0013046 | 0.0013046 | 0.0 | 0.09 Other | | 0.1166 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 226 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1819552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819552 -384.59143 -384.59143 -200.23875 51.516967 -24.038681 -628.19454 -384.59143 0 1819600 -384.59334 -384.59334 -4.1653023 -52.699848 8.5870699 31.616871 -384.59334 0 1819700 -384.59341 -384.59341 -6.2746613 -3.7847327 -2.3080561 -12.731195 -384.59341 0 1819800 -384.59342 -384.59342 -3.4699313 -0.59113757 -0.13945583 -9.6792006 -384.59342 0 1819900 -384.59342 -384.59342 -0.77305824 0.094906384 0.13880426 -2.5528854 -384.59342 0 1820000 -384.59342 -384.59342 -0.14272567 -0.048050498 -0.7456124 0.36548588 -384.59342 0 1820100 -384.59342 -384.59342 0.0070313459 0.00015155035 0.022102871 -0.0011603837 -384.59342 0 1820200 -384.59342 -384.59342 0.00027141149 -0.00054356123 0.00082044639 0.00053734932 -384.59342 0 1820300 -384.59342 -384.59342 -3.0619003e-06 0.00016901788 -0.00018412788 5.9242917e-06 -384.59342 0 1820400 -384.59342 -384.59342 1.6893211e-08 5.9136187e-08 4.8445214e-08 -5.6901768e-08 -384.59342 0 1820418 -384.59342 -384.59342 3.2275661e-09 2.1116525e-09 5.7322315e-09 1.8388143e-09 -384.59342 0 Loop time of 1.31171 on 1 procs for 866 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 = -384.591428382 -384.593417477 -384.593417477 Force two-norm initial, final = 0.507465 6.79868e-12 Force max component initial, final = 0.485555 4.42955e-12 Final line search alpha, max atom move = 1 4.42955e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0602 | 1.0602 | 1.0602 | 0.0 | 80.82 Neigh | 0.083685 | 0.083685 | 0.083685 | 0.0 | 6.38 Comm | 0.033844 | 0.033844 | 0.033844 | 0.0 | 2.58 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.08 Other | | 0.1328 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 158 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1820418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820418 -384.63776 -384.63776 -230.8809 65.305265 -22.129177 -735.81878 -384.63776 0 1820500 -384.64054 -384.64054 12.342767 12.957514 13.079475 10.991313 -384.64054 0 1820600 -384.64057 -384.64057 8.247435 4.949068 4.8281941 14.965043 -384.64057 0 1820700 -384.64059 -384.64059 6.3077676 0.99882245 0.80875081 17.11573 -384.64059 0 1820800 -384.64059 -384.64059 0.11906775 -2.1752474 0.81873504 1.7137156 -384.64059 0 1820900 -384.64059 -384.64059 0.11532321 -0.10278109 0.29014961 0.15860111 -384.64059 0 1821000 -384.64059 -384.64059 0.11059304 0.12199602 0.27969797 -0.069914854 -384.64059 0 1821100 -384.64059 -384.64059 0.033943211 0.059550032 -0.0099871823 0.052266784 -384.64059 0 1821200 -384.64059 -384.64059 0.00073465924 0.0048630271 -0.0020459474 -0.00061310196 -384.64059 0 1821300 -384.64059 -384.64059 -0.0025935947 0.0023335334 -0.002241856 -0.0078724616 -384.64059 0 1821387 -384.64059 -384.64059 -4.6830027e-05 -3.0476689e-05 -5.6044341e-05 -5.396905e-05 -384.64059 0 Loop time of 1.62555 on 1 procs for 969 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 = -384.637755554 -384.64059428 -384.64059428 Force two-norm initial, final = 0.595073 9.50058e-08 Force max component initial, final = 0.568597 4.32949e-08 Final line search alpha, max atom move = 1 4.32949e-08 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2865 | 1.2865 | 1.2865 | 0.0 | 79.14 Neigh | 0.1656 | 0.1656 | 0.1656 | 0.0 | 10.19 Comm | 0.057703 | 0.057703 | 0.057703 | 0.0 | 3.55 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.07 Other | | 0.1145 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 318 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1821387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821387 -384.69247 -384.69247 -257.66307 69.15715 -23.18427 -818.96209 -384.69247 0 1821400 -384.69544 -384.69544 29.911108 85.363668 60.102959 -55.733302 -384.69544 0 1821500 -384.69603 -384.69603 15.96335 -4.9351206 -4.8273508 57.652521 -384.69603 0 1821600 -384.69607 -384.69607 5.7158501 1.4406347 1.7317019 13.975214 -384.69607 0 1821700 -384.69608 -384.69608 2.5953172 0.52336486 0.38410798 6.8784786 -384.69608 0 1821800 -384.69608 -384.69608 -0.18840513 0.37551459 -0.41811595 -0.52261402 -384.69608 0 1821900 -384.69608 -384.69608 0.0121254 0.007843454 0.022496558 0.0060361883 -384.69608 0 1822000 -384.69608 -384.69608 0.024959442 0.02111841 0.070847393 -0.017087476 -384.69608 0 1822100 -384.69608 -384.69608 0.00017832664 -6.0324019e-05 -0.00087789158 0.0014731955 -384.69608 0 1822200 -384.69608 -384.69608 -0.00011464385 0.00075942777 3.880266e-05 -0.001142162 -384.69608 0 1822300 -384.69608 -384.69608 -1.0833077e-06 -5.3536316e-06 -1.3281611e-06 3.4318696e-06 -384.69608 0 1822400 -384.69608 -384.69608 -4.9159068e-09 -1.1631628e-07 4.2566779e-08 5.900178e-08 -384.69608 0 1822500 -384.69608 -384.69608 3.8460529e-09 2.8681021e-09 9.4175881e-09 -7.4753142e-10 -384.69608 0 1822550 -384.69608 -384.69608 1.3200294e-09 4.7294121e-09 -1.2322541e-09 4.6293038e-10 -384.69608 0 Loop time of 1.41207 on 1 procs for 1163 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 = -384.692468565 -384.696079459 -384.696079459 Force two-norm initial, final = 0.66342 4.82143e-12 Force max component initial, final = 0.63265 3.65164e-12 Final line search alpha, max atom move = 1 3.65164e-12 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1197 | 1.1197 | 1.1197 | 0.0 | 79.29 Neigh | 0.13056 | 0.13056 | 0.13056 | 0.0 | 9.25 Comm | 0.044061 | 0.044061 | 0.044061 | 0.0 | 3.12 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.02 Modify | 0.0012197 | 0.0012197 | 0.0012197 | 0.0 | 0.09 Other | | 0.1162 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 214 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1822550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822550 -384.7547 -384.7547 -276.73014 60.494197 -22.601559 -868.08306 -384.7547 0 1822600 -384.75876 -384.75876 9.7521917 -43.443067 66.233196 6.4664457 -384.75876 0 1822700 -384.75889 -384.75889 0.99953459 3.3776087 3.9587044 -4.3377093 -384.75889 0 1822800 -384.7589 -384.7589 2.1906597 3.7067119 3.8118071 -0.9465399 -384.7589 0 1822900 -384.7589 -384.7589 -0.5963474 0.043487076 -1.1413871 -0.6911422 -384.7589 0 1823000 -384.7589 -384.7589 -0.21167255 -0.12584198 -0.16243608 -0.34673959 -384.7589 0 1823100 -384.7589 -384.7589 -0.068191084 -0.012792486 -0.05740958 -0.13437119 -384.7589 0 1823190 -384.7589 -384.7589 -0.037116144 -0.028252082 -0.063799286 -0.019297065 -384.7589 0 Loop time of 0.813325 on 1 procs for 640 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 = -384.754698796 -384.758899956 -384.758899956 Force two-norm initial, final = 0.704575 6.99543e-05 Force max component initial, final = 0.670371 4.92527e-05 Final line search alpha, max atom move = 1 4.92527e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6322 | 0.6322 | 0.6322 | 0.0 | 77.73 Neigh | 0.084176 | 0.084176 | 0.084176 | 0.0 | 10.35 Comm | 0.026522 | 0.026522 | 0.026522 | 0.0 | 3.26 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.09 Other | | 0.0696 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 145 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1823190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823190 -384.82238 -384.82238 -284.03115 45.136468 -16.490644 -880.73927 -384.82238 0 1823200 -384.82616 -384.82616 -52.222868 -176.79245 291.08498 -270.96113 -384.82616 0 1823300 -384.82696 -384.82696 -3.9619678 -24.282288 0.61929233 11.777093 -384.82696 0 1823400 -384.82697 -384.82697 -3.1698408 -5.6119778 -4.2997658 0.40222128 -384.82697 0 1823500 -384.82697 -384.82697 -0.43517585 -0.24859554 -0.51414331 -0.54278869 -384.82697 0 1823600 -384.82697 -384.82697 -0.65627901 -0.83388317 -0.36959983 -0.76535402 -384.82697 0 1823700 -384.82697 -384.82697 -0.18967963 -0.14451935 -0.26093826 -0.16358128 -384.82697 0 1823800 -384.82697 -384.82697 -0.12012917 -0.23999878 -0.078891225 -0.041497511 -384.82697 0 1823900 -384.82697 -384.82697 0.17229337 0.18385114 0.073808568 0.25922039 -384.82697 0 1824000 -384.82697 -384.82697 -0.027608062 -0.037915698 -0.087170769 0.04226228 -384.82697 0 1824100 -384.82697 -384.82697 -0.014902626 -0.012341309 -0.031335165 -0.0010314049 -384.82697 0 1824118 -384.82697 -384.82697 -0.0032101168 -0.021867581 0.0051962511 0.0070409799 -384.82697 0 Loop time of 1.0189 on 1 procs for 928 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 = -384.822377106 -384.826970013 -384.826970013 Force two-norm initial, final = 0.716254 1.85999e-05 Force max component initial, final = 0.679918 1.68723e-05 Final line search alpha, max atom move = 1 1.68723e-05 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85734 | 0.85734 | 0.85734 | 0.0 | 84.14 Neigh | 0.041664 | 0.041664 | 0.041664 | 0.0 | 4.09 Comm | 0.029861 | 0.029861 | 0.029861 | 0.0 | 2.93 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.09 Other | | 0.08888 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1824118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824118 -384.89244 -384.89244 -276.72617 27.007701 2.1324952 -859.3187 -384.89244 0 1824200 -384.89698 -384.89698 35.486194 12.723987 45.884842 47.849752 -384.89698 0 1824300 -384.89701 -384.89701 1.8667276 2.0587535 2.2095105 1.3319188 -384.89701 0 1824400 -384.89702 -384.89702 -0.72101144 -1.0353516 -0.42994083 -0.69774187 -384.89702 0 1824500 -384.89702 -384.89702 0.23544269 0.011093909 0.22438808 0.47084607 -384.89702 0 1824600 -384.89702 -384.89702 0.12860619 0.15864106 0.032447018 0.19473049 -384.89702 0 1824700 -384.89702 -384.89702 0.15605171 0.032161252 0.089657009 0.34633687 -384.89702 0 1824800 -384.89702 -384.89702 0.10998282 -0.0048593654 0.23612554 0.098682293 -384.89702 0 1824900 -384.89702 -384.89702 -0.054798269 3.8966002e-06 -0.065677386 -0.098721316 -384.89702 0 1825000 -384.89702 -384.89702 -0.079997917 -0.070904528 -0.19203942 0.022950201 -384.89702 0 1825028 -384.89702 -384.89702 -0.04365857 -0.081181889 -0.065230927 0.015437106 -384.89702 0 Loop time of 0.957895 on 1 procs for 910 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 = -384.892438402 -384.89701557 -384.89701557 Force two-norm initial, final = 0.700394 9.10241e-05 Force max component initial, final = 0.66316 6.26178e-05 Final line search alpha, max atom move = 1 6.26178e-05 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7962 | 0.7962 | 0.7962 | 0.0 | 83.12 Neigh | 0.049107 | 0.049107 | 0.049107 | 0.0 | 5.13 Comm | 0.029156 | 0.029156 | 0.029156 | 0.0 | 3.04 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.09 Other | | 0.08232 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 Neighbor list builds = 110 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1825028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825028 -384.96064 -384.96064 -252.37191 2.2376775 33.351331 -792.70473 -384.96064 0 1825100 -384.96467 -384.96467 -3.2094809 -16.814948 -8.6806166 15.867122 -384.96467 0 1825200 -384.96473 -384.96473 0.72782502 -0.11696457 1.1847444 1.1156953 -384.96473 0 1825300 -384.96473 -384.96473 0.014599696 0.39867397 -0.1750601 -0.17981478 -384.96473 0 1825400 -384.96473 -384.96473 -0.047100722 -0.012566928 -0.08126355 -0.047471688 -384.96473 0 1825500 -384.96473 -384.96473 -0.00035319797 0.0055513014 -0.0005433022 -0.0060675931 -384.96473 0 1825600 -384.96473 -384.96473 8.7341282e-05 -7.4862636e-05 7.4989931e-05 0.00026189655 -384.96473 0 1825700 -384.96473 -384.96473 3.7484113e-05 6.382288e-05 2.4751765e-05 2.3877693e-05 -384.96473 0 1825800 -384.96473 -384.96473 -1.4726427e-09 6.4626746e-08 -6.1232959e-08 -7.8117152e-09 -384.96473 0 1825812 -384.96473 -384.96473 -7.7959733e-08 2.3529491e-08 -6.8143327e-08 -1.8926536e-07 -384.96473 0 Loop time of 0.819283 on 1 procs for 784 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 = -384.960641413 -384.964734504 -384.964734504 Force two-norm initial, final = 0.64827 1.57101e-10 Force max component initial, final = 0.611563 1.46052e-10 Final line search alpha, max atom move = 1 1.46052e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69586 | 0.69586 | 0.69586 | 0.0 | 84.94 Neigh | 0.026183 | 0.026183 | 0.026183 | 0.0 | 3.20 Comm | 0.024271 | 0.024271 | 0.024271 | 0.0 | 2.96 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.10 Other | | 0.07198 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 1825812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825812 -385.02204 -385.02204 -215.77632 -34.473771 71.942547 -684.79774 -385.02204 0 1825900 -385.02525 -385.02525 -5.5267945 1.3227253 -9.2266484 -8.6764603 -385.02525 0 1826000 -385.02528 -385.02528 0.6972405 0.49750235 0.47267703 1.1215421 -385.02528 0 1826100 -385.02528 -385.02528 1.5361806 1.236014 0.89847994 2.4740479 -385.02528 0 1826200 -385.02528 -385.02528 0.11015525 0.14282572 0.081780614 0.10585941 -385.02528 0 1826300 -385.02528 -385.02528 -0.0019576286 0.0006563582 0.0014551798 -0.0079844237 -385.02528 0 1826400 -385.02528 -385.02528 -2.5461081e-06 -1.2934684e-05 -0.00031668764 0.000321984 -385.02528 0 1826500 -385.02528 -385.02528 1.9353649e-05 2.1752344e-05 2.4579119e-05 1.1729483e-05 -385.02528 0 1826513 -385.02528 -385.02528 1.0491074e-05 1.6781074e-07 3.0666373e-06 2.8238775e-05 -385.02528 0 Loop time of 0.738387 on 1 procs for 701 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 = -385.022043045 -385.02527735 -385.02527735 Force two-norm initial, final = 0.564486 2.23068e-08 Force max component initial, final = 0.528171 2.17854e-08 Final line search alpha, max atom move = 1 2.17854e-08 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61876 | 0.61876 | 0.61876 | 0.0 | 83.80 Neigh | 0.032231 | 0.032231 | 0.032231 | 0.0 | 4.37 Comm | 0.022007 | 0.022007 | 0.022007 | 0.0 | 2.98 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.09 Other | | 0.06455 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 Neighbor list builds = 68 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 : 1826513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826513 -385.07188 -385.07188 -166.71928 -81.662419 114.46981 -532.96523 -385.07188 0 1826600 -385.07394 -385.07394 8.2162132 4.8438302 10.671433 9.1333765 -385.07394 0 1826700 -385.07396 -385.07396 0.22338057 1.9988463 -2.1935222 0.86481759 -385.07396 0 1826800 -385.07396 -385.07396 -0.0043488532 0.026074646 -0.040939733 0.0018185273 -385.07396 0 1826900 -385.07396 -385.07396 -0.026918717 -0.016509987 -0.039344523 -0.024901643 -385.07396 0 1827000 -385.07396 -385.07396 -0.00039710775 -0.0004146022 -0.00034784008 -0.00042888097 -385.07396 0 1827064 -385.07396 -385.07396 -0.00019288864 -0.00026659352 -0.0011233933 0.00081132093 -385.07396 0 Loop time of 0.56955 on 1 procs for 551 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 = -385.071880443 -385.07395563 -385.07395563 Force two-norm initial, final = 0.451296 1.10297e-06 Force max component initial, final = 0.410975 8.65971e-07 Final line search alpha, max atom move = 1 8.65971e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48504 | 0.48504 | 0.48504 | 0.0 | 85.16 Neigh | 0.016831 | 0.016831 | 0.016831 | 0.0 | 2.96 Comm | 0.016903 | 0.016903 | 0.016903 | 0.0 | 2.97 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.10 Other | | 0.05013 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 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 : 1827064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827064 -385.10623 -385.10623 -106.41058 -131.02571 158.38204 -346.58807 -385.10623 0 1827100 -385.10714 -385.10714 -15.555069 -26.966793 -10.716588 -8.9818269 -385.10714 0 1827200 -385.10718 -385.10718 -3.6134007 -6.6853178 -1.2053901 -2.9494941 -385.10718 0 1827300 -385.10718 -385.10718 0.22082896 0.20769238 -0.20472249 0.659517 -385.10718 0 1827400 -385.10718 -385.10718 0.25929206 0.39544434 0.49782891 -0.11539707 -385.10718 0 1827500 -385.10718 -385.10718 0.001202099 0.0015092593 0.0010321162 0.0010649215 -385.10718 0 1827600 -385.10718 -385.10718 -2.5900114e-06 -3.139953e-06 -2.2491478e-06 -2.3809334e-06 -385.10718 0 1827668 -385.10718 -385.10718 4.7692491e-09 7.0140382e-09 5.7978147e-09 1.4958944e-09 -385.10718 0 Loop time of 0.639428 on 1 procs for 604 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 = -385.106230617 -385.107175865 -385.107175865 Force two-norm initial, final = 0.327459 1.39317e-11 Force max component initial, final = 0.267211 5.4075e-12 Final line search alpha, max atom move = 1 5.4075e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53733 | 0.53733 | 0.53733 | 0.0 | 84.03 Neigh | 0.026271 | 0.026271 | 0.026271 | 0.0 | 4.11 Comm | 0.019257 | 0.019257 | 0.019257 | 0.0 | 3.01 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.10 Other | | 0.05583 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 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 : 1827668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827668 -385.12318 -385.12318 -44.795206 -178.45406 194.85022 -150.78178 -385.12318 0 1827700 -385.12342 -385.12342 4.8532531 5.5736767 2.6561696 6.3299129 -385.12342 0 1827800 -385.12343 -385.12343 0.82177313 -0.48770784 2.0972352 0.85579199 -385.12343 0 1827900 -385.12343 -385.12343 -0.22961088 0.96684543 -0.80433712 -0.85134096 -385.12343 0 1828000 -385.12343 -385.12343 0.13801458 0.26750807 -0.025487878 0.17202354 -385.12343 0 1828100 -385.12343 -385.12343 -0.024256347 0.00070671273 -0.032624008 -0.040851746 -385.12343 0 1828200 -385.12343 -385.12343 0.022344938 0.018641656 0.025995915 0.022397242 -385.12343 0 1828207 -385.12343 -385.12343 -0.012842839 0.0015707828 -0.02180823 -0.01829107 -385.12343 0 Loop time of 0.571324 on 1 procs for 539 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 = -385.123182571 -385.123431359 -385.123431359 Force two-norm initial, final = 0.240127 2.4808e-05 Force max component initial, final = 0.15021 1.68069e-05 Final line search alpha, max atom move = 1 1.68069e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4926 | 0.4926 | 0.4926 | 0.0 | 86.22 Neigh | 0.0098042 | 0.0098042 | 0.0098042 | 0.0 | 1.72 Comm | 0.016555 | 0.016555 | 0.016555 | 0.0 | 2.90 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.03 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.10 Other | | 0.05163 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 1828207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828207 -385.12367 -385.12367 12.184008 -215.46364 219.8688 32.146864 -385.12367 0 1828300 -385.12373 -385.12373 1.7015188 1.6715686 1.9175768 1.515411 -385.12373 0 1828400 -385.12373 -385.12373 -0.51094386 -1.0896358 -0.22150248 -0.22169325 -385.12373 0 1828500 -385.12373 -385.12373 -0.26350702 -0.20223605 -0.16357605 -0.42470895 -385.12373 0 1828600 -385.12373 -385.12373 0.17375207 0.071858453 0.65710183 -0.20770408 -385.12373 0 1828700 -385.12373 -385.12373 0.034933472 0.015486575 0.061852295 0.027461546 -385.12373 0 1828800 -385.12373 -385.12373 0.0088624358 0.01554422 0.011579908 -0.00053682091 -385.12373 0 1828900 -385.12373 -385.12373 0.0035292281 0.0015738631 0.0016849359 0.0073288854 -385.12373 0 1829000 -385.12373 -385.12373 3.5626696e-06 2.4936451e-05 1.3885128e-05 -2.813357e-05 -385.12373 0 1829100 -385.12373 -385.12373 2.3600941e-07 3.6899058e-07 1.2726737e-07 2.1177029e-07 -385.12373 0 1829170 -385.12373 -385.12373 3.56927e-08 6.9052205e-08 -1.3866677e-08 5.189257e-08 -385.12373 0 Loop time of 0.976743 on 1 procs for 963 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 = -385.12366583 -385.123730011 -385.123730011 Force two-norm initial, final = 0.239001 6.77074e-11 Force max component initial, final = 0.169489 5.32457e-11 Final line search alpha, max atom move = 1 5.32457e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85502 | 0.85502 | 0.85502 | 0.0 | 87.54 Neigh | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.10 Comm | 0.027869 | 0.027869 | 0.027869 | 0.0 | 2.85 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.10 Other | | 0.09171 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22482 ave 22482 max 22482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22482 Ave neighs/atom = 193.81 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 : 1829170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829170 -385.1108 -385.1108 49.225267 -243.82957 227.60772 163.89765 -385.1108 0 1829200 -385.11103 -385.11103 2.1627212 8.4329054 -7.3955924 5.4508505 -385.11103 0 1829300 -385.11104 -385.11104 -1.5417878 -2.2888819 -0.37432543 -1.962156 -385.11104 0 1829400 -385.11104 -385.11104 0.50938049 0.55991679 0.50576695 0.46245772 -385.11104 0 1829500 -385.11104 -385.11104 -0.065365427 0.038019939 -0.053904967 -0.18021125 -385.11104 0 1829600 -385.11104 -385.11104 -0.0013289863 -0.0054433484 -0.0018751602 0.0033315498 -385.11104 0 1829700 -385.11104 -385.11104 -2.7437965e-05 -0.00012142569 7.1157229e-05 -3.2045436e-05 -385.11104 0 1829800 -385.11104 -385.11104 -2.6508952e-06 -1.2575682e-06 -2.9065603e-06 -3.7885571e-06 -385.11104 0 1829900 -385.11104 -385.11104 3.8959991e-08 9.6397451e-08 -5.6450853e-08 7.6933375e-08 -385.11104 0 1829918 -385.11104 -385.11104 -1.3292041e-08 -1.072667e-08 -1.5300938e-08 -1.3848517e-08 -385.11104 0 Loop time of 0.789244 on 1 procs for 748 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 = -385.110801284 -385.111037158 -385.111037158 Force two-norm initial, final = 0.289969 1.92899e-11 Force max component initial, final = 0.187962 1.17925e-11 Final line search alpha, max atom move = 1 1.17925e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68975 | 0.68975 | 0.68975 | 0.0 | 87.39 Neigh | 0.0041151 | 0.0041151 | 0.0041151 | 0.0 | 0.52 Comm | 0.02286 | 0.02286 | 0.02286 | 0.0 | 2.90 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.10 Other | | 0.07159 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22494 ave 22494 max 22494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22494 Ave neighs/atom = 193.914 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 : 1829918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829918 -385.08877 -385.08877 69.200266 -255.97914 222.37466 241.20528 -385.08877 0 1830000 -385.08922 -385.08922 1.0740274 4.4698678 -2.0625221 0.81473649 -385.08922 0 1830100 -385.08922 -385.08922 0.043023217 0.19452495 0.51923685 -0.58469215 -385.08922 0 1830200 -385.08922 -385.08922 0.0059810644 0.069178402 0.010457409 -0.061692618 -385.08922 0 1830300 -385.08922 -385.08922 -0.10216665 -0.13758127 -0.024981953 -0.14393671 -385.08922 0 1830400 -385.08922 -385.08922 -0.0028572413 -0.0067364938 0.0020560059 -0.003891236 -385.08922 0 1830439 -385.08922 -385.08922 0.005288756 0.0025139361 0.0061802603 0.0071720715 -385.08922 0 Loop time of 0.593918 on 1 procs for 521 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 = -385.088772851 -385.089224522 -385.089224522 Force two-norm initial, final = 0.328634 1.59225e-05 Force max component initial, final = 0.197339 5.52859e-06 Final line search alpha, max atom move = 1 5.52859e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51066 | 0.51066 | 0.51066 | 0.0 | 85.98 Neigh | 0.019095 | 0.019095 | 0.019095 | 0.0 | 3.22 Comm | 0.016191 | 0.016191 | 0.016191 | 0.0 | 2.73 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.09 Other | | 0.04738 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22482 ave 22482 max 22482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22482 Ave neighs/atom = 193.81 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 : 1830439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830439 -385.10956 -385.10956 -65.890934 -6.2255122 36.957251 -228.40454 -385.10956 0 1830500 -385.10993 -385.10993 -13.183679 -7.0752453 1.5969716 -34.072764 -385.10993 0 1830600 -385.10994 -385.10994 -0.15287093 -0.69998819 0.060053445 0.18132196 -385.10994 0 1830700 -385.10994 -385.10994 -0.39381777 -0.26298627 -0.46276733 -0.4556997 -385.10994 0 1830800 -385.10994 -385.10994 0.024764296 0.031881304 0.018758496 0.023653088 -385.10994 0 1830900 -385.10994 -385.10994 0.012452595 0.0066438533 0.016251642 0.01446229 -385.10994 0 1831000 -385.10994 -385.10994 0.0016280883 0.001509282 0.0011673853 0.0022075976 -385.10994 0 1831081 -385.10994 -385.10994 -0.00046424617 -0.0002001583 -0.00040242025 -0.00079015995 -385.10994 0 Loop time of 0.656536 on 1 procs for 642 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 = -385.109556663 -385.109939032 -385.109939032 Force two-norm initial, final = 0.190302 9.22902e-07 Force max component initial, final = 0.176093 6.09258e-07 Final line search alpha, max atom move = 1 6.09258e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56385 | 0.56385 | 0.56385 | 0.0 | 85.88 Neigh | 0.014613 | 0.014613 | 0.014613 | 0.0 | 2.23 Comm | 0.01921 | 0.01921 | 0.01921 | 0.0 | 2.93 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.09 Other | | 0.05812 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 1831081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831081 -385.08431 -385.08431 70.573147 -246.22952 215.29423 242.65473 -385.08431 0 1831100 -385.08478 -385.08478 -8.6386938 -15.8607 20.658434 -30.713815 -385.08478 0 1831200 -385.08482 -385.08482 -1.3406544 -4.2614383 -1.4932624 1.7327374 -385.08482 0 1831300 -385.08482 -385.08482 2.7873509 4.4526463 2.2535119 1.6558945 -385.08482 0 1831400 -385.08482 -385.08482 0.066506974 0.038875355 0.13681145 0.023834115 -385.08482 0 1831500 -385.08482 -385.08482 -1.0755876e-05 -0.00024388172 0.00010675322 0.00010486087 -385.08482 0 1831600 -385.08482 -385.08482 -2.0181787e-05 -6.730806e-05 1.7078195e-05 -1.0315497e-05 -385.08482 0 1831700 -385.08482 -385.08482 -3.2597508e-06 -4.0328537e-06 -2.6959259e-06 -3.0504727e-06 -385.08482 0 1831800 -385.08482 -385.08482 -1.1092575e-08 -6.776496e-09 -1.3260905e-08 -1.3240326e-08 -385.08482 0 1831864 -385.08482 -385.08482 -1.0443402e-08 -2.1303425e-08 -3.115586e-09 -6.9111939e-09 -385.08482 0 Loop time of 0.821658 on 1 procs for 783 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 = -385.084312703 -385.084821176 -385.084821176 Force two-norm initial, final = 0.32357 1.83062e-11 Force max component initial, final = 0.189825 1.64296e-11 Final line search alpha, max atom move = 1 1.64296e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70501 | 0.70501 | 0.70501 | 0.0 | 85.80 Neigh | 0.018847 | 0.018847 | 0.018847 | 0.0 | 2.29 Comm | 0.02387 | 0.02387 | 0.02387 | 0.0 | 2.91 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.09 Other | | 0.073 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22482 ave 22482 max 22482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22482 Ave neighs/atom = 193.81 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 : 1831864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831864 -385.05678 -385.05678 90.587009 -182.53938 190.28696 264.01345 -385.05678 0 1831900 -385.05733 -385.05733 -8.5590173 -6.8294609 -2.1415983 -16.705993 -385.05733 0 1832000 -385.05735 -385.05735 -0.79878187 -0.83267062 -0.76457977 -0.79909521 -385.05735 0 1832100 -385.05735 -385.05735 -0.49723929 -0.65703665 -0.32299929 -0.51168192 -385.05735 0 1832200 -385.05735 -385.05735 -0.047723627 -0.09600026 0.1015792 -0.14874982 -385.05735 0 1832300 -385.05735 -385.05735 0.090278148 0.049392322 0.125769 0.095673121 -385.05735 0 1832400 -385.05735 -385.05735 0.00020534751 0.0064467065 -0.010330727 0.0045000628 -385.05735 0 1832407 -385.05735 -385.05735 0.012332584 0.013892756 0.0094945951 0.013610402 -385.05735 0 Loop time of 0.598934 on 1 procs for 543 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.056780401 -385.057348077 -385.057348077 Force two-norm initial, final = 0.299709 1.6713e-05 Force max component initial, final = 0.203548 1.07144e-05 Final line search alpha, max atom move = 1 1.07144e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50794 | 0.50794 | 0.50794 | 0.0 | 84.81 Neigh | 0.021762 | 0.021762 | 0.021762 | 0.0 | 3.63 Comm | 0.017026 | 0.017026 | 0.017026 | 0.0 | 2.84 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.09 Other | | 0.05155 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 1832407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832407 -385.02987 -385.02987 114.13719 -87.571844 159.01849 270.96491 -385.02987 0 1832500 -385.03039 -385.03039 6.5542633 11.806204 -0.086675456 7.9432614 -385.03039 0 1832600 -385.03039 -385.03039 0.061476241 0.13385024 0.26952499 -0.21894651 -385.03039 0 1832700 -385.0304 -385.0304 -0.27555717 -0.14731813 -0.15298327 -0.52637012 -385.0304 0 1832800 -385.0304 -385.0304 -0.016032076 0.023439676 -0.015616101 -0.055919804 -385.0304 0 1832900 -385.0304 -385.0304 0.00057566317 0.0025474891 -0.00014232588 -0.00067817372 -385.0304 0 1833000 -385.0304 -385.0304 6.8732922e-06 -3.5194132e-05 -5.2254174e-05 0.00010806818 -385.0304 0 1833100 -385.0304 -385.0304 -1.3091215e-06 -2.9751239e-07 -1.267737e-06 -2.3621151e-06 -385.0304 0 1833185 -385.0304 -385.0304 -6.732996e-08 -7.96088e-08 -6.685232e-08 -5.552876e-08 -385.0304 0 Loop time of 0.766443 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 = -385.029865971 -385.03039506 -385.03039506 Force two-norm initial, final = 0.26409 9.76051e-11 Force max component initial, final = 0.208926 6.13971e-11 Final line search alpha, max atom move = 1 6.13971e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65914 | 0.65914 | 0.65914 | 0.0 | 86.00 Neigh | 0.018447 | 0.018447 | 0.018447 | 0.0 | 2.41 Comm | 0.022356 | 0.022356 | 0.022356 | 0.0 | 2.92 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.09 Other | | 0.06566 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22458 ave 22458 max 22458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22458 Ave neighs/atom = 193.603 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 : 1833185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833185 -385.00603 -385.00603 128.75588 -2.3709122 124.18961 264.44892 -385.00603 0 1833200 -385.0064 -385.0064 2.992306 48.636737 14.506085 -54.165904 -385.0064 0 1833300 -385.00645 -385.00645 1.9898766 3.5060995 2.0506958 0.41283443 -385.00645 0 1833400 -385.00645 -385.00645 1.09754 0.96417643 1.0445854 1.2838583 -385.00645 0 1833500 -385.00645 -385.00645 0.065602216 -0.045122911 -0.0035665717 0.24549613 -385.00645 0 1833600 -385.00645 -385.00645 0.10588223 0.19594732 0.094439389 0.027259981 -385.00645 0 1833700 -385.00645 -385.00645 -0.00015529522 7.8371953e-05 0.0011479328 -0.0016921904 -385.00645 0 1833800 -385.00645 -385.00645 1.1609943e-06 -3.8371392e-05 2.6391122e-06 3.9215263e-05 -385.00645 0 1833900 -385.00645 -385.00645 -3.6858268e-06 4.4801041e-06 2.5362265e-06 -1.8073811e-05 -385.00645 0 1833976 -385.00645 -385.00645 3.6021206e-08 -9.722724e-08 2.4686028e-08 1.8060483e-07 -385.00645 0 Loop time of 0.830144 on 1 procs for 791 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 = -385.006027471 -385.006454391 -385.006454391 Force two-norm initial, final = 0.236025 1.60545e-10 Force max component initial, final = 0.203926 1.39268e-10 Final line search alpha, max atom move = 1 1.39268e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71034 | 0.71034 | 0.71034 | 0.0 | 85.57 Neigh | 0.020217 | 0.020217 | 0.020217 | 0.0 | 2.44 Comm | 0.023864 | 0.023864 | 0.023864 | 0.0 | 2.87 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.10 Other | | 0.07478 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 1833976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833976 -384.98763 -384.98763 118.25288 41.91488 84.687007 228.15675 -384.98763 0 1834000 -384.98786 -384.98786 0.98496258 -4.471707 3.0695411 4.3570536 -384.98786 0 1834100 -384.98789 -384.98789 -0.43996717 -0.37728911 -0.42313573 -0.51947669 -384.98789 0 1834200 -384.98789 -384.98789 -0.25380365 -0.62385387 -0.077349531 -0.060207553 -384.98789 0 1834300 -384.98789 -384.98789 0.0079689362 -0.050054278 -0.009312187 0.083273274 -384.98789 0 1834354 -384.98789 -384.98789 0.0013022599 -0.0022615705 -0.0087666273 0.014934978 -384.98789 0 Loop time of 0.413152 on 1 procs for 378 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 = -384.987628754 -384.987885183 -384.987885183 Force two-norm initial, final = 0.197565 1.46185e-05 Force max component initial, final = 0.175962 1.15182e-05 Final line search alpha, max atom move = 1 1.15182e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34308 | 0.34308 | 0.34308 | 0.0 | 83.04 Neigh | 0.020944 | 0.020944 | 0.020944 | 0.0 | 5.07 Comm | 0.012472 | 0.012472 | 0.012472 | 0.0 | 3.02 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.09 Other | | 0.03619 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1834354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834354 -384.97669 -384.97669 77.562932 44.307572 37.400733 150.98049 -384.97669 0 1834400 -384.97677 -384.97677 -1.0194592 9.3155455 6.4526852 -18.826608 -384.97677 0 1834500 -384.97678 -384.97678 1.188946 1.4039913 1.1492816 1.0135652 -384.97678 0 1834600 -384.97678 -384.97678 0.55038176 0.6290348 0.037669247 0.98444123 -384.97678 0 1834700 -384.97678 -384.97678 0.044280652 0.027446378 0.0081076928 0.097287886 -384.97678 0 1834800 -384.97678 -384.97678 0.0027204343 0.0014352276 0.0025934851 0.0041325901 -384.97678 0 1834900 -384.97678 -384.97678 -8.0313103e-06 -0.00023251038 -0.0001113093 0.00031972575 -384.97678 0 1835000 -384.97678 -384.97678 -7.9993578e-05 -8.9888165e-05 -8.9652812e-05 -6.0439758e-05 -384.97678 0 1835100 -384.97678 -384.97678 -8.2808624e-07 -1.0016285e-06 -5.9557582e-07 -8.8705438e-07 -384.97678 0 1835154 -384.97678 -384.97678 -5.5172664e-09 -5.9499973e-09 -3.1037412e-09 -7.4980606e-09 -384.97678 0 Loop time of 0.814399 on 1 procs for 800 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 = -384.976691773 -384.976780157 -384.976780157 Force two-norm initial, final = 0.12785 1.02534e-11 Force max component initial, final = 0.116454 5.78332e-12 Final line search alpha, max atom move = 1 5.78332e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71189 | 0.71189 | 0.71189 | 0.0 | 87.41 Neigh | 0.0046284 | 0.0046284 | 0.0046284 | 0.0 | 0.57 Comm | 0.022902 | 0.022902 | 0.022902 | 0.0 | 2.81 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.10 Other | | 0.07403 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 1835154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835154 -384.97423 -384.97423 19.486094 23.211212 -12.321746 47.568817 -384.97423 0 1835200 -384.97424 -384.97424 0.95358886 -0.57728703 0.85453665 2.583517 -384.97424 0 1835300 -384.97424 -384.97424 0.39965329 1.1281623 0.45814754 -0.38734997 -384.97424 0 1835400 -384.97424 -384.97424 -0.32243543 -0.041959408 -0.60240632 -0.32294057 -384.97424 0 1835500 -384.97424 -384.97424 -0.0068635896 -0.10381169 -0.15694818 0.2401691 -384.97424 0 1835600 -384.97424 -384.97424 -0.05397639 -0.040315118 -0.22148593 0.099871873 -384.97424 0 1835700 -384.97424 -384.97424 -0.0011458944 -0.0020308215 0.00175057 -0.0031574318 -384.97424 0 1835787 -384.97424 -384.97424 -0.00060946658 -0.0006367439 -0.00049893091 -0.00069272492 -384.97424 0 Loop time of 0.676248 on 1 procs for 633 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 = -384.974227859 -384.974239237 -384.974239237 Force two-norm initial, final = 0.0430154 8.28042e-07 Force max component initial, final = 0.0366933 5.34342e-07 Final line search alpha, max atom move = 1 5.34342e-07 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59232 | 0.59232 | 0.59232 | 0.0 | 87.59 Neigh | 0.0020902 | 0.0020902 | 0.0020902 | 0.0 | 0.31 Comm | 0.019035 | 0.019035 | 0.019035 | 0.0 | 2.81 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.10 Other | | 0.06199 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1835787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835787 -384.9798 -384.9798 -46.504052 -7.8635051 -61.337684 -70.310968 -384.9798 0 1835800 -384.97986 -384.97986 -0.56257127 3.90582 -1.7172822 -3.8762516 -384.97986 0 1835900 -384.97987 -384.97987 0.13195315 0.028514934 -1.7873463 2.1546908 -384.97987 0 1836000 -384.97987 -384.97987 0.21648085 1.1442718 -0.17273118 -0.3220981 -384.97987 0 1836100 -384.97987 -384.97987 0.12519995 -0.13378131 0.7298556 -0.22047445 -384.97987 0 1836200 -384.97987 -384.97987 -0.0017903374 -0.0085272518 -0.0054159312 0.0085721709 -384.97987 0 1836300 -384.97987 -384.97987 -1.9258514e-05 0.00042695749 -0.0012131658 0.00072843273 -384.97987 0 1836360 -384.97987 -384.97987 2.3164647e-06 -4.2677336e-05 -1.8858274e-05 6.8485004e-05 -384.97987 0 Loop time of 0.576308 on 1 procs for 573 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 = -384.979795321 -384.979871667 -384.979871667 Force two-norm initial, final = 0.0790516 1.08129e-07 Force max component initial, final = 0.054237 5.28276e-08 Final line search alpha, max atom move = 1 5.28276e-08 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5022 | 0.5022 | 0.5022 | 0.0 | 87.14 Neigh | 0.005986 | 0.005986 | 0.005986 | 0.0 | 1.04 Comm | 0.017075 | 0.017075 | 0.017075 | 0.0 | 2.96 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.10 Other | | 0.05036 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 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 : 1836360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836360 -384.99198 -384.99198 -109.70525 -23.455913 -108.83709 -196.82275 -384.99198 0 1836400 -384.99225 -384.99225 1.1697419 8.6091518 -2.0398204 -3.0601057 -384.99225 0 1836500 -384.99227 -384.99227 -5.7031581 -4.7201138 -10.633949 -1.7554119 -384.99227 0 1836600 -384.99227 -384.99227 0.12115887 0.10484266 -0.052326684 0.31096065 -384.99227 0 1836700 -384.99227 -384.99227 0.19935888 0.14986901 0.023373299 0.42483432 -384.99227 0 1836800 -384.99227 -384.99227 -0.047472224 0.097866581 -0.0097081373 -0.23057512 -384.99227 0 1836900 -384.99227 -384.99227 -0.011924702 -0.03635787 -0.034104805 0.034688568 -384.99227 0 1837000 -384.99227 -384.99227 0.019432078 0.07216061 0.035130948 -0.048995323 -384.99227 0 1837100 -384.99227 -384.99227 -1.3896726e-05 0.00076487685 0.00031691822 -0.0011234852 -384.99227 0 1837200 -384.99227 -384.99227 7.3991195e-06 6.9438419e-06 7.7474851e-06 7.5060317e-06 -384.99227 0 1837300 -384.99227 -384.99227 -2.0080958e-08 -1.1220675e-08 -9.8066771e-09 -3.9215522e-08 -384.99227 0 1837329 -384.99227 -384.99227 -4.8745867e-09 -5.9410747e-09 -4.0976793e-09 -4.5850061e-09 -384.99227 0 Loop time of 1.00135 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 = -384.99197861 -384.992266104 -384.992266104 Force two-norm initial, final = 0.183751 1.07679e-11 Force max component initial, final = 0.151819 4.58208e-12 Final line search alpha, max atom move = 1 4.58208e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86044 | 0.86044 | 0.86044 | 0.0 | 85.93 Neigh | 0.022616 | 0.022616 | 0.022616 | 0.0 | 2.26 Comm | 0.028719 | 0.028719 | 0.028719 | 0.0 | 2.87 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.09 Other | | 0.08844 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1837329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837329 -385.0093 -385.0093 -147.36718 4.6706883 -148.81861 -297.95361 -385.0093 0 1837400 -385.00987 -385.00987 -12.725564 -18.659456 -4.722132 -14.795102 -385.00987 0 1837500 -385.00988 -385.00988 0.43056993 1.8398618 0.15582781 -0.70397978 -385.00988 0 1837600 -385.00988 -385.00988 0.15762949 -0.17086142 0.5571166 0.0866333 -385.00988 0 1837700 -385.00988 -385.00988 -0.002075992 0.012954899 0.00014874994 -0.019331625 -385.00988 0 1837800 -385.00988 -385.00988 0.0027693925 0.0033364805 0.0022070201 0.0027646769 -385.00988 0 1837900 -385.00988 -385.00988 0.00081388366 -3.4685694e-06 0.0017436098 0.00070150971 -385.00988 0 1838000 -385.00988 -385.00988 5.7939012e-05 0.0015688386 -0.00045147254 -0.00094354901 -385.00988 0 1838100 -385.00988 -385.00988 0.00013289504 0.00014339806 0.00010712984 0.00014815723 -385.00988 0 1838200 -385.00988 -385.00988 2.5571915e-09 7.1345378e-09 3.3943638e-08 -3.3406602e-08 -385.00988 0 1838247 -385.00988 -385.00988 -1.3744537e-09 6.0054539e-09 -3.2222428e-09 -6.9065723e-09 -385.00988 0 Loop time of 0.967069 on 1 procs for 918 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 = -385.00930401 -385.00987705 -385.00987705 Force two-norm initial, final = 0.267842 1.23075e-11 Force max component initial, final = 0.229802 5.32698e-12 Final line search alpha, max atom move = 1 5.32698e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8358 | 0.8358 | 0.8358 | 0.0 | 86.43 Neigh | 0.016383 | 0.016383 | 0.016383 | 0.0 | 1.69 Comm | 0.028461 | 0.028461 | 0.028461 | 0.0 | 2.94 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.10 Other | | 0.0853 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 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 : 1838247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838247 -385.03039 -385.03039 -159.40856 74.221406 -185.04857 -367.39851 -385.03039 0 1838300 -385.03117 -385.03117 -17.921764 -21.845367 -34.504193 2.5842683 -385.03117 0 1838400 -385.03121 -385.03121 -4.3629075 -6.3491737 -2.1650078 -4.574541 -385.03121 0 1838500 -385.03121 -385.03121 0.089396044 0.36234291 -0.15542714 0.061272355 -385.03121 0 1838600 -385.03121 -385.03121 0.018848936 0.63208158 -0.23470605 -0.34082872 -385.03121 0 1838700 -385.03121 -385.03121 -0.15476005 -0.2011813 -0.17371091 -0.089387931 -385.03121 0 1838800 -385.03121 -385.03121 0.0015347736 0.0032530277 0.0016261751 -0.00027488211 -385.03121 0 1838900 -385.03121 -385.03121 0.00017245976 0.00017867862 0.00016358377 0.00017511688 -385.03121 0 1839000 -385.03121 -385.03121 -6.0479199e-05 -5.809422e-05 -5.8115516e-05 -6.5227861e-05 -385.03121 0 1839059 -385.03121 -385.03121 -9.8887313e-08 -1.6182623e-07 -3.5721567e-08 -9.9114144e-08 -385.03121 0 Loop time of 0.84112 on 1 procs for 812 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 = -385.030391689 -385.031211856 -385.031211856 Force two-norm initial, final = 0.333988 1.56083e-10 Force max component initial, final = 0.283317 1.24749e-10 Final line search alpha, max atom move = 1 1.24749e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72026 | 0.72026 | 0.72026 | 0.0 | 85.63 Neigh | 0.022804 | 0.022804 | 0.022804 | 0.0 | 2.71 Comm | 0.024244 | 0.024244 | 0.024244 | 0.0 | 2.88 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.10 Other | | 0.07286 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 1839059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839059 -385.05327 -385.05327 -143.89033 154.71788 -213.8305 -372.55836 -385.05327 0 1839100 -385.05404 -385.05404 -35.936063 -45.919459 -40.147985 -21.740747 -385.05404 0 1839200 -385.0541 -385.0541 4.89095 5.2136099 5.0723275 4.3869124 -385.0541 0 1839300 -385.0541 -385.0541 0.46981519 0.58432014 0.2214189 0.60370654 -385.0541 0 1839400 -385.0541 -385.0541 -0.032744731 0.45585366 -0.15836985 -0.39571801 -385.0541 0 1839500 -385.0541 -385.0541 -0.041712423 -0.0045896619 0.0010703788 -0.12161799 -385.0541 0 1839600 -385.0541 -385.0541 -0.04339258 -0.003235137 -0.039798975 -0.087143628 -385.0541 0 1839700 -385.0541 -385.0541 -0.00095621292 0.00081616676 -0.0065317141 0.0028469085 -385.0541 0 1839744 -385.0541 -385.0541 -0.0030341685 0.00032951318 -0.0026818922 -0.0067501265 -385.0541 0 Loop time of 0.744421 on 1 procs for 685 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 = -385.05326771 -385.054103484 -385.054103484 Force two-norm initial, final = 0.362472 1.17283e-05 Force max component initial, final = 0.287241 5.20492e-06 Final line search alpha, max atom move = 1 5.20492e-06 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60368 | 0.60368 | 0.60368 | 0.0 | 81.09 Neigh | 0.055533 | 0.055533 | 0.055533 | 0.0 | 7.46 Comm | 0.023354 | 0.023354 | 0.023354 | 0.0 | 3.14 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.09 Other | | 0.06104 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1839744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839744 -385.07446 -385.07446 -116.79913 214.82072 -238.7883 -326.42981 -385.07446 0 1839800 -385.07511 -385.07511 -19.063983 -12.299345 -25.32637 -19.566233 -385.07511 0 1839900 -385.07514 -385.07514 -0.60851257 2.1890584 -2.0530559 -1.9615402 -385.07514 0 1840000 -385.07514 -385.07514 0.66869235 0.75402832 1.6110012 -0.35895247 -385.07514 0 1840100 -385.07514 -385.07514 0.24544774 0.21076331 0.17845607 0.34712384 -385.07514 0 1840200 -385.07514 -385.07514 -0.013865302 0.34376549 -0.021427932 -0.36393347 -385.07514 0 1840300 -385.07514 -385.07514 -0.012461569 -5.5581774e-05 -0.06252784 0.025198715 -385.07514 0 1840400 -385.07514 -385.07514 -0.080620369 -0.065336415 -0.053373918 -0.12315077 -385.07514 0 1840454 -385.07514 -385.07514 0.040989242 0.038065838 0.054081977 0.030819911 -385.07514 0 Loop time of 0.753986 on 1 procs for 710 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 = -385.074456567 -385.075136953 -385.075136953 Force two-norm initial, final = 0.361294 5.96187e-05 Force max component initial, final = 0.251636 4.16932e-05 Final line search alpha, max atom move = 1 4.16932e-05 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63834 | 0.63834 | 0.63834 | 0.0 | 84.66 Neigh | 0.027743 | 0.027743 | 0.027743 | 0.0 | 3.68 Comm | 0.022958 | 0.022958 | 0.022958 | 0.0 | 3.04 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.09 Other | | 0.06411 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 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 : 1840454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840454 -385.0894 -385.0894 -69.51131 250.77862 -251.19579 -208.11676 -385.0894 0 1840500 -385.08972 -385.08972 -9.1524157 28.729127 -29.263455 -26.922919 -385.08972 0 1840600 -385.08974 -385.08974 -1.7655901 0.1407795 -6.9121673 1.4746175 -385.08974 0 1840700 -385.08974 -385.08974 -0.80090183 -0.56130704 -1.493641 -0.34775746 -385.08974 0 1840800 -385.08974 -385.08974 -0.26046269 -0.36280521 -0.095448623 -0.32313424 -385.08974 0 1840900 -385.08974 -385.08974 0.025503425 0.44283888 -0.13889579 -0.22743282 -385.08974 0 1841000 -385.08974 -385.08974 -0.0097266527 -0.0067087289 0.017894026 -0.040365255 -385.08974 0 1841100 -385.08974 -385.08974 0.003018036 -0.016928004 0.021595675 0.0043864372 -385.08974 0 1841200 -385.08974 -385.08974 -0.01611011 0.014689238 -0.027485883 -0.035533686 -385.08974 0 1841300 -385.08974 -385.08974 -6.0064465e-05 7.4258529e-05 -6.9715355e-06 -0.00024748039 -385.08974 0 1841400 -385.08974 -385.08974 4.4928857e-06 1.3311837e-05 1.2626379e-05 -1.2459558e-05 -385.08974 0 1841500 -385.08974 -385.08974 1.8236363e-06 5.5644172e-07 7.3553821e-06 -2.440915e-06 -385.08974 0 1841600 -385.08974 -385.08974 3.9577816e-08 1.4399976e-08 6.1597368e-08 4.2736103e-08 -385.08974 0 Loop time of 1.24641 on 1 procs for 1146 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 = -385.089397525 -385.089739445 -385.089739445 Force two-norm initial, final = 0.321262 5.92397e-11 Force max component initial, final = 0.193611 4.7486e-11 Final line search alpha, max atom move = 1 4.7486e-11 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0796 | 1.0796 | 1.0796 | 0.0 | 86.62 Neigh | 0.023662 | 0.023662 | 0.023662 | 0.0 | 1.90 Comm | 0.034675 | 0.034675 | 0.034675 | 0.0 | 2.78 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 0.09 Other | | 0.1071 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1841600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841600 -385.09299 -385.09299 -9.3381156 261.56429 -252.02935 -37.54929 -385.09299 0 1841700 -385.09309 -385.09309 2.3506496 3.580903 1.8926081 1.5784377 -385.09309 0 1841800 -385.0931 -385.0931 0.29056773 0.67905338 -0.061835578 0.25448538 -385.0931 0 1841900 -385.0931 -385.0931 0.080329569 -0.0088475263 0.18490925 0.064926984 -385.0931 0 1842000 -385.0931 -385.0931 0.007022598 -0.0014173001 -0.033069649 0.055554743 -385.0931 0 1842059 -385.0931 -385.0931 0.037608701 0.020944847 0.0081036505 0.083777606 -385.0931 0 Loop time of 0.468329 on 1 procs for 459 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 = -385.092993755 -385.093096911 -385.093096911 Force two-norm initial, final = 0.282032 6.79099e-05 Force max component initial, final = 0.201584 6.4567e-05 Final line search alpha, max atom move = 1 6.4567e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40985 | 0.40985 | 0.40985 | 0.0 | 87.51 Neigh | 0.00545 | 0.00545 | 0.00545 | 0.0 | 1.16 Comm | 0.012992 | 0.012992 | 0.012992 | 0.0 | 2.77 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.09 Other | | 0.03952 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22482 ave 22482 max 22482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22482 Ave neighs/atom = 193.81 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1842059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842059 -385.08127 -385.08127 69.037781 251.56137 -234.56327 190.11525 -385.08127 0 1842100 -385.08154 -385.08154 -4.1869969 -2.6329596 -6.2487807 -3.6792505 -385.08154 0 1842200 -385.08155 -385.08155 -1.822153 -1.3101492 -1.7826366 -2.373673 -385.08155 0 1842300 -385.08156 -385.08156 -0.57293484 0.057476481 -0.6010228 -1.1752582 -385.08156 0 1842400 -385.08156 -385.08156 -0.23099568 -0.28160399 -0.32165197 -0.089731085 -385.08156 0 1842500 -385.08156 -385.08156 0.28183325 0.03976799 0.53287857 0.27285318 -385.08156 0 1842600 -385.08156 -385.08156 0.16013251 0.31964474 -0.046506461 0.20725926 -385.08156 0 1842700 -385.08156 -385.08156 0.052011284 0.088651578 0.061677684 0.0057045909 -385.08156 0 1842800 -385.08156 -385.08156 0.0014264994 0.0038640846 -0.015247797 0.01566321 -385.08156 0 1842818 -385.08156 -385.08156 -0.0072036203 -0.0071252661 -0.018469804 0.0039842095 -385.08156 0 Loop time of 0.809859 on 1 procs for 759 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 = -385.081273156 -385.081555273 -385.081555273 Force two-norm initial, final = 0.306559 3.17924e-05 Force max component initial, final = 0.193872 1.42399e-05 Final line search alpha, max atom move = 1 1.42399e-05 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70758 | 0.70758 | 0.70758 | 0.0 | 87.37 Neigh | 0.009599 | 0.009599 | 0.009599 | 0.0 | 1.19 Comm | 0.022195 | 0.022195 | 0.022195 | 0.0 | 2.74 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.09 Other | | 0.06957 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22474 ave 22474 max 22474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22474 Ave neighs/atom = 193.741 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 : 1842818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842818 -385.05272 -385.05272 150.63506 219.51942 -200.45934 432.8451 -385.05272 0 1842900 -385.05386 -385.05386 5.3676967 7.0805976 5.120537 3.9019554 -385.05386 0 1843000 -385.05387 -385.05387 -0.27231879 -0.11412806 -0.3459927 -0.35683562 -385.05387 0 1843100 -385.05387 -385.05387 0.22357167 0.15695826 0.8709009 -0.35714416 -385.05387 0 1843200 -385.05387 -385.05387 0.22302185 0.17296895 0.18881841 0.3072782 -385.05387 0 1843300 -385.05387 -385.05387 -0.0080601229 0.010001852 0.040543732 -0.074725952 -385.05387 0 1843400 -385.05387 -385.05387 -0.020167476 -0.019960557 -0.032418776 -0.0081230952 -385.05387 0 1843500 -385.05387 -385.05387 -0.0029534708 -0.0026345242 -0.0030850493 -0.003140839 -385.05387 0 1843600 -385.05387 -385.05387 -6.1548262e-08 -4.6854891e-07 1.8634499e-07 9.7559134e-08 -385.05387 0 1843685 -385.05387 -385.05387 -1.8369331e-08 -3.0713788e-08 -3.0791153e-08 6.3969485e-09 -385.05387 0 Loop time of 0.91047 on 1 procs for 867 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 = -385.052719372 -385.053866343 -385.053866343 Force two-norm initial, final = 0.418241 3.4985e-11 Force max component initial, final = 0.333608 2.37425e-11 Final line search alpha, max atom move = 1 2.37425e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78141 | 0.78141 | 0.78141 | 0.0 | 85.82 Neigh | 0.023101 | 0.023101 | 0.023101 | 0.0 | 2.54 Comm | 0.025713 | 0.025713 | 0.025713 | 0.0 | 2.82 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.09 Other | | 0.07927 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 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 : 1843685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843685 -385.00904 -385.00904 227.67848 173.37968 -154.07696 663.73272 -385.00904 0 1843700 -385.01126 -385.01126 56.937103 6.8053251 83.515931 80.490053 -385.01126 0 1843800 -385.01156 -385.01156 -1.1462208 -3.3765369 2.0509989 -2.1131244 -385.01156 0 1843900 -385.01157 -385.01157 2.4870856 4.2910755 -0.18249142 3.3526727 -385.01157 0 1844000 -385.01157 -385.01157 0.14184155 0.56499864 -0.018868585 -0.12060539 -385.01157 0 1844100 -385.01157 -385.01157 -0.47007709 -0.71818137 -0.595561 -0.096488882 -385.01157 0 1844200 -385.01157 -385.01157 0.16313198 0.028667163 0.33925777 0.121471 -385.01157 0 1844300 -385.01157 -385.01157 0.039158397 0.035396815 0.049853077 0.032225299 -385.01157 0 1844310 -385.01157 -385.01157 0.044278592 0.043861022 0.019122475 0.069852279 -385.01157 0 Loop time of 0.686065 on 1 procs for 625 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 = -385.009043515 -385.011570527 -385.011570527 Force two-norm initial, final = 0.566167 6.9461e-05 Force max component initial, final = 0.511648 5.38341e-05 Final line search alpha, max atom move = 1 5.38341e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57767 | 0.57767 | 0.57767 | 0.0 | 84.20 Neigh | 0.02886 | 0.02886 | 0.02886 | 0.0 | 4.21 Comm | 0.020416 | 0.020416 | 0.020416 | 0.0 | 2.98 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.09 Other | | 0.0584 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 1844310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844310 -384.9543 -384.9543 277.08034 110.63717 -105.75451 826.35837 -384.9543 0 1844400 -384.95817 -384.95817 28.09688 17.346591 30.60113 36.34292 -384.95817 0 1844500 -384.95818 -384.95818 -0.051155281 0.10310183 -0.48582334 0.22925567 -384.95818 0 1844600 -384.95818 -384.95818 0.81089445 0.53935485 0.9957351 0.89759339 -384.95818 0 1844700 -384.95818 -384.95818 -0.032114799 0.017942829 0.029395697 -0.14368292 -384.95818 0 1844800 -384.95818 -384.95818 -0.011853376 -0.0088924562 -0.0076836035 -0.018984069 -384.95818 0 1844900 -384.95818 -384.95818 -0.015645876 -0.013827853 -0.014821669 -0.018288106 -384.95818 0 1845000 -384.95818 -384.95818 -0.011544947 -0.012196895 -0.014706416 -0.0077315302 -384.95818 0 1845100 -384.95818 -384.95818 8.564373e-08 -8.6264927e-07 -7.0099757e-07 1.820578e-06 -384.95818 0 1845200 -384.95818 -384.95818 1.7065762e-09 1.5981905e-09 -5.7611159e-09 9.282654e-09 -384.95818 0 1845258 -384.95818 -384.95818 8.7462375e-10 -9.0636065e-09 2.1803491e-09 9.5071286e-09 -384.95818 0 Loop time of 1.00877 on 1 procs for 948 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 = -384.954295283 -384.958180496 -384.958180496 Force two-norm initial, final = 0.680885 1.0462e-11 Force max component initial, final = 0.637168 7.32855e-12 Final line search alpha, max atom move = 1 7.32855e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86028 | 0.86028 | 0.86028 | 0.0 | 85.28 Neigh | 0.030883 | 0.030883 | 0.030883 | 0.0 | 3.06 Comm | 0.029402 | 0.029402 | 0.029402 | 0.0 | 2.91 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.09 Other | | 0.08713 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1845258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845258 -384.89297 -384.89297 292.17799 39.09604 -62.657584 900.09552 -384.89297 0 1845300 -384.89744 -384.89744 -149.18801 -88.436551 -165.73916 -193.38833 -384.89744 0 1845400 -384.89762 -384.89762 1.4863265 -0.64657218 3.589011 1.5165408 -384.89762 0 1845500 -384.89762 -384.89762 -0.80890529 -1.9102679 -0.86510422 0.34865629 -384.89762 0 1845600 -384.89762 -384.89762 0.28491263 0.043149565 0.18128924 0.63029909 -384.89762 0 1845700 -384.89762 -384.89762 0.032879472 0.0061332917 0.037090372 0.055414754 -384.89762 0 1845800 -384.89762 -384.89762 0.0071534533 0.01344521 -0.00066026733 0.0086754171 -384.89762 0 1845900 -384.89762 -384.89762 0.0028722306 0.0067473839 0.00082176968 0.0010475381 -384.89762 0 1846000 -384.89762 -384.89762 -0.00023101484 -0.0011331695 -0.00051941237 0.0009595373 -384.89762 0 1846100 -384.89762 -384.89762 -3.2519425e-05 6.186936e-05 -0.0001472783 -1.2149333e-05 -384.89762 0 1846200 -384.89762 -384.89762 -2.5855024e-05 -4.4561324e-05 -2.5689539e-05 -7.3142091e-06 -384.89762 0 1846233 -384.89762 -384.89762 2.9644251e-06 2.0237237e-06 1.1418432e-06 5.7277085e-06 -384.89762 0 Loop time of 1.05403 on 1 procs for 975 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 = -384.892968852 -384.89762219 -384.89762219 Force two-norm initial, final = 0.735451 8.45806e-09 Force max component initial, final = 0.694231 4.41655e-09 Final line search alpha, max atom move = 1 4.41655e-09 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89712 | 0.89712 | 0.89712 | 0.0 | 85.11 Neigh | 0.033192 | 0.033192 | 0.033192 | 0.0 | 3.15 Comm | 0.031904 | 0.031904 | 0.031904 | 0.0 | 3.03 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.09 Other | | 0.0907 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1846233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846233 -384.82856 -384.82856 291.12204 -22.714332 -25.468802 921.54925 -384.82856 0 1846300 -384.83342 -384.83342 -1.8309978 4.8172149 -13.410805 3.1005962 -384.83342 0 1846400 -384.83348 -384.83348 -0.082879612 0.40292142 -0.61349809 -0.038062172 -384.83348 0 1846500 -384.83348 -384.83348 0.57807619 0.45138809 0.77549814 0.50734234 -384.83348 0 1846600 -384.83348 -384.83348 -0.32100254 -0.82758852 -0.30811787 0.17269877 -384.83348 0 1846700 -384.83348 -384.83348 0.023187749 -0.036984786 0.11988084 -0.013332811 -384.83348 0 1846800 -384.83348 -384.83348 -0.037962147 -0.011169312 -0.062847212 -0.039869917 -384.83348 0 1846900 -384.83348 -384.83348 -0.00039002411 -0.0058670398 -0.008270012 0.01296698 -384.83348 0 1847000 -384.83348 -384.83348 0.00012391246 0.00025637383 0.00045004241 -0.00033467884 -384.83348 0 1847100 -384.83348 -384.83348 -4.3489259e-08 1.1280687e-06 -1.4658997e-06 2.0736328e-07 -384.83348 0 1847200 -384.83348 -384.83348 -2.491153e-08 -3.8645498e-08 -1.3884633e-09 -3.4700628e-08 -384.83348 0 1847234 -384.83348 -384.83348 2.8481092e-09 5.6249134e-09 2.0464752e-09 8.7293911e-10 -384.83348 0 Loop time of 1.08301 on 1 procs for 1001 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 = -384.828557762 -384.833482512 -384.833482512 Force two-norm initial, final = 0.753862 5.91446e-12 Force max component initial, final = 0.711001 4.34213e-12 Final line search alpha, max atom move = 1 4.34213e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91035 | 0.91035 | 0.91035 | 0.0 | 84.06 Neigh | 0.047367 | 0.047367 | 0.047367 | 0.0 | 4.37 Comm | 0.031789 | 0.031789 | 0.031789 | 0.0 | 2.94 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.02 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.09 Other | | 0.09233 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1847234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847234 -384.76429 -384.76429 290.3502 -57.53672 6.7587381 921.82858 -384.76429 0 1847300 -384.76911 -384.76911 5.7282647 -10.274084 2.8403987 24.61848 -384.76911 0 1847400 -384.76917 -384.76917 -1.9018602 -4.450482 1.078007 -2.3331057 -384.76917 0 1847500 -384.76918 -384.76918 0.36915861 0.55380303 0.051324211 0.50234858 -384.76918 0 1847600 -384.76918 -384.76918 0.0077448474 0.28877321 -0.66723052 0.40169186 -384.76918 0 1847700 -384.76918 -384.76918 -0.47548273 -0.36926604 -0.67068513 -0.38649701 -384.76918 0 1847800 -384.76918 -384.76918 -0.046331505 -0.040110103 -0.071261764 -0.027622648 -384.76918 0 1847900 -384.76918 -384.76918 -0.039240086 0.018640043 -0.081489207 -0.054871093 -384.76918 0 1848000 -384.76918 -384.76918 -0.0076424832 0.012220542 0.0024820262 -0.037630017 -384.76918 0 1848100 -384.76918 -384.76918 -0.0013868247 -0.00060834275 0.00038650822 -0.0039386396 -384.76918 0 1848200 -384.76918 -384.76918 -1.1315789e-05 -4.2808408e-05 2.4708849e-05 -1.5847809e-05 -384.76918 0 1848300 -384.76918 -384.76918 6.2373257e-08 2.0438259e-06 -2.0738885e-06 2.1718243e-07 -384.76918 0 1848400 -384.76918 -384.76918 1.3377869e-08 2.7014564e-08 7.868063e-09 5.2509793e-09 -384.76918 0 1848422 -384.76918 -384.76918 2.1418148e-10 -5.9309164e-10 -3.4453995e-09 4.6810356e-09 -384.76918 0 Loop time of 1.26897 on 1 procs for 1188 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 = -384.764285451 -384.769175402 -384.769175402 Force two-norm initial, final = 0.755361 8.12428e-12 Force max component initial, final = 0.711439 3.61199e-12 Final line search alpha, max atom move = 1 3.61199e-12 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0899 | 1.0899 | 1.0899 | 0.0 | 85.89 Neigh | 0.031118 | 0.031118 | 0.031118 | 0.0 | 2.45 Comm | 0.036496 | 0.036496 | 0.036496 | 0.0 | 2.88 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.02 Modify | 0.0011697 | 0.0011697 | 0.0011697 | 0.0 | 0.09 Other | | 0.11 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1848422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848422 -384.70342 -384.70342 285.77052 -73.138231 23.796721 906.65307 -384.70342 0 1848500 -384.70792 -384.70792 -13.243902 69.105815 -43.472952 -65.364569 -384.70792 0 1848600 -384.70797 -384.70797 -3.941809 -6.6221767 -1.6632715 -3.5399787 -384.70797 0 1848700 -384.70797 -384.70797 0.57495274 0.74473364 0.51621285 0.46391172 -384.70797 0 1848800 -384.70797 -384.70797 0.022779836 -0.32465222 0.51516905 -0.12217732 -384.70797 0 1848900 -384.70797 -384.70797 0.018170402 0.017565398 0.0060842283 0.030861578 -384.70797 0 1849000 -384.70797 -384.70797 0.018896307 0.011834695 -0.005318821 0.050173047 -384.70797 0 1849100 -384.70797 -384.70797 0.014407495 0.044604912 -0.0062576772 0.0048752505 -384.70797 0 1849200 -384.70797 -384.70797 -0.0021798602 -0.0020212374 -0.0020840647 -0.0024342786 -384.70797 0 1849300 -384.70797 -384.70797 6.2899658e-05 5.2293893e-05 5.6176757e-05 8.0228323e-05 -384.70797 0 1849400 -384.70797 -384.70797 -4.2063875e-06 -5.1344527e-06 -2.4838369e-06 -5.0008728e-06 -384.70797 0 1849434 -384.70797 -384.70797 5.0526257e-08 -3.0427955e-08 8.5814618e-08 9.6192108e-08 -384.70797 0 Loop time of 1.06515 on 1 procs for 1012 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 = -384.7034171 -384.707969477 -384.707969477 Force two-norm initial, final = 0.742392 1.24697e-10 Force max component initial, final = 0.699956 7.42499e-11 Final line search alpha, max atom move = 1 7.42499e-11 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90529 | 0.90529 | 0.90529 | 0.0 | 84.99 Neigh | 0.036664 | 0.036664 | 0.036664 | 0.0 | 3.44 Comm | 0.030933 | 0.030933 | 0.030933 | 0.0 | 2.90 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.09 Other | | 0.09111 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1849434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849434 -384.64847 -384.64847 269.45594 -81.01813 27.265994 862.11995 -384.64847 0 1849500 -384.65238 -384.65238 44.260496 7.2938117 26.768821 98.718855 -384.65238 0 1849600 -384.65241 -384.65241 1.0804426 0.31867802 1.6207388 1.3019108 -384.65241 0 1849700 -384.65241 -384.65241 -0.28145683 -0.048259645 -0.18755657 -0.60855426 -384.65241 0 1849800 -384.65241 -384.65241 0.039167639 0.047466422 0.02202277 0.048013725 -384.65241 0 1849900 -384.65241 -384.65241 -0.0014113019 0.00028671358 0.001204259 -0.0057248784 -384.65241 0 1850000 -384.65241 -384.65241 -0.00038693612 -0.00036953927 -0.00046654041 -0.00032472868 -384.65241 0 1850100 -384.65241 -384.65241 -1.6308015e-05 -2.3910757e-05 1.8812713e-05 -4.3826e-05 -384.65241 0 1850170 -384.65241 -384.65241 1.5462569e-06 1.2848592e-06 3.9192956e-07 2.9619819e-06 -384.65241 0 Loop time of 0.791359 on 1 procs for 736 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.648469887 -384.652409625 -384.652409625 Force two-norm initial, final = 0.704509 3.11558e-09 Force max component initial, final = 0.665793 2.28715e-09 Final line search alpha, max atom move = 1 2.28715e-09 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66964 | 0.66964 | 0.66964 | 0.0 | 84.62 Neigh | 0.030566 | 0.030566 | 0.030566 | 0.0 | 3.86 Comm | 0.023349 | 0.023349 | 0.023349 | 0.0 | 2.95 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.09 Other | | 0.06691 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1850170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850170 -384.60067 -384.60067 237.05007 -87.781593 19.096673 779.83514 -384.60067 0 1850200 -384.6036 -384.6036 42.35079 -9.6959985 10.837602 125.91077 -384.6036 0 1850300 -384.60376 -384.60376 5.7052616 13.728468 8.5135438 -5.1262272 -384.60376 0 1850400 -384.60377 -384.60377 3.5549316 5.6669425 5.3776903 -0.37983796 -384.60377 0 1850500 -384.60377 -384.60377 2.5036592 3.294584 3.2778906 0.9385031 -384.60377 0 1850600 -384.60377 -384.60377 -0.17758694 -0.52324431 -0.27281747 0.26330096 -384.60377 0 1850700 -384.60377 -384.60377 -0.03746524 -0.044430387 -0.092969941 0.025004607 -384.60377 0 1850800 -384.60377 -384.60377 0.00051253538 0.024531011 -0.080625366 0.05763196 -384.60377 0 1850900 -384.60377 -384.60377 0.00053494252 3.0333339e-05 0.00052133293 0.0010531613 -384.60377 0 1851000 -384.60377 -384.60377 3.5590925e-05 -0.00011756051 -0.00030116491 0.0005254982 -384.60377 0 1851100 -384.60377 -384.60377 4.45997e-06 4.8812957e-06 5.3408577e-06 3.1577565e-06 -384.60377 0 1851118 -384.60377 -384.60377 6.5550909e-07 6.8076091e-06 1.1169296e-05 -1.6010378e-05 -384.60377 0 Loop time of 1.0365 on 1 procs for 948 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 = -384.600666112 -384.603772925 -384.603772925 Force two-norm initial, final = 0.636907 1.6325e-08 Force max component initial, final = 0.602443 1.23669e-08 Final line search alpha, max atom move = 1 1.23669e-08 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85637 | 0.85637 | 0.85637 | 0.0 | 82.62 Neigh | 0.061869 | 0.061869 | 0.061869 | 0.0 | 5.97 Comm | 0.031305 | 0.031305 | 0.031305 | 0.0 | 3.02 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.09 Other | | 0.08586 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 122 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1851118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851118 -384.56005 -384.56005 193.95105 -88.308165 6.7490936 663.41222 -384.56005 0 1851200 -384.56224 -384.56224 2.4449244 18.280277 2.1159768 -13.061481 -384.56224 0 1851300 -384.56226 -384.56226 6.3979317 9.4805612 9.4407188 0.2725151 -384.56226 0 1851400 -384.56227 -384.56227 3.2286297 4.4583747 4.4307649 0.79674952 -384.56227 0 1851500 -384.56227 -384.56227 -2.0438168 -1.0314433 -3.7151278 -1.3848793 -384.56227 0 1851600 -384.56227 -384.56227 0.26753452 0.24697526 0.68993571 -0.13430742 -384.56227 0 1851700 -384.56227 -384.56227 -0.032172178 -0.021466903 -0.038861623 -0.036188009 -384.56227 0 1851800 -384.56227 -384.56227 -0.0037152833 -0.0032991533 -0.0044858549 -0.0033608418 -384.56227 0 1851900 -384.56227 -384.56227 -6.6386031e-07 6.1638214e-06 -1.3898184e-05 5.7427816e-06 -384.56227 0 1852000 -384.56227 -384.56227 -4.1086737e-09 -7.1493603e-09 1.2315335e-09 -6.4081943e-09 -384.56227 0 1852033 -384.56227 -384.56227 -5.4012088e-09 -1.0364898e-08 -1.0107131e-08 4.2684024e-09 -384.56227 0 Loop time of 0.980957 on 1 procs for 915 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 = -384.560045038 -384.562270229 -384.562270229 Force two-norm initial, final = 0.542681 1.55563e-11 Force max component initial, final = 0.512653 8.01246e-12 Final line search alpha, max atom move = 1 8.01246e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79895 | 0.79895 | 0.79895 | 0.0 | 81.45 Neigh | 0.072415 | 0.072415 | 0.072415 | 0.0 | 7.38 Comm | 0.029836 | 0.029836 | 0.029836 | 0.0 | 3.04 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.09 Other | | 0.07874 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 158 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1852033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852033 -384.52619 -384.52619 156.77258 -70.259706 3.5454944 537.03195 -384.52619 0 1852100 -384.52761 -384.52761 12.988629 21.792254 21.272509 -4.0988769 -384.52761 0 1852200 -384.52764 -384.52764 8.1281227 12.608573 12.60478 -0.82898535 -384.52764 0 1852300 -384.52764 -384.52764 1.3044564 1.8239684 1.8190533 0.2703475 -384.52764 0 1852400 -384.52764 -384.52764 0.2774121 0.23191083 1.221723 -0.62139749 -384.52764 0 1852500 -384.52764 -384.52764 -0.0064988391 -0.011310501 0.43306884 -0.44125486 -384.52764 0 1852600 -384.52764 -384.52764 -0.0086391632 -0.0091858534 -0.015261996 -0.0014696405 -384.52764 0 1852700 -384.52764 -384.52764 -0.00088943483 -0.001716966 0.0022835238 -0.0032348623 -384.52764 0 1852800 -384.52764 -384.52764 -3.9192813e-05 -7.6447699e-05 -9.5540446e-06 -3.1576696e-05 -384.52764 0 1852900 -384.52764 -384.52764 -6.5078396e-09 5.0434603e-08 -2.0539939e-08 -4.9418182e-08 -384.52764 0 1852964 -384.52764 -384.52764 -4.6915503e-09 3.3412089e-09 2.555938e-09 -1.9971798e-08 -384.52764 0 Loop time of 1.03994 on 1 procs for 931 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 = -384.52619134 -384.527643473 -384.527643473 Force two-norm initial, final = 0.439151 2.32531e-11 Force max component initial, final = 0.415089 1.54356e-11 Final line search alpha, max atom move = 1 1.54356e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82542 | 0.82542 | 0.82542 | 0.0 | 79.37 Neigh | 0.097111 | 0.097111 | 0.097111 | 0.0 | 9.34 Comm | 0.033338 | 0.033338 | 0.033338 | 0.0 | 3.21 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.09 Other | | 0.08299 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 191 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1852964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852964 -384.49915 -384.49915 119.8614 -49.294121 0.44197388 408.43633 -384.49915 0 1853000 -384.49997 -384.49997 -9.2622877 6.2922642 -62.030488 27.95136 -384.49997 0 1853100 -384.5 -384.5 8.4743805 12.33918 12.230496 0.85346552 -384.5 0 1853200 -384.50001 -384.50001 2.7081342 3.5332999 3.5000592 1.0910435 -384.50001 0 1853300 -384.50001 -384.50001 0.0021176816 -0.071508552 -0.067367603 0.1452292 -384.50001 0 1853400 -384.50001 -384.50001 0.097057633 0.052424975 0.32111912 -0.082371191 -384.50001 0 1853500 -384.50001 -384.50001 -0.0055768554 -0.0085146223 -0.0053826245 -0.0028333194 -384.50001 0 1853600 -384.50001 -384.50001 0.00054429625 0.00034335413 0.0010315948 0.00025793987 -384.50001 0 1853700 -384.50001 -384.50001 -2.4187937e-06 -6.4337505e-05 4.91836e-05 7.8975244e-06 -384.50001 0 1853762 -384.50001 -384.50001 1.003161e-08 -2.900865e-08 -5.5612867e-09 6.4664767e-08 -384.50001 0 Loop time of 0.840722 on 1 procs for 798 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 = -384.499145088 -384.500008259 -384.500008259 Force two-norm initial, final = 0.33387 7.87292e-11 Force max component initial, final = 0.315756 4.9989e-11 Final line search alpha, max atom move = 1 4.9989e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70438 | 0.70438 | 0.70438 | 0.0 | 83.78 Neigh | 0.040136 | 0.040136 | 0.040136 | 0.0 | 4.77 Comm | 0.024894 | 0.024894 | 0.024894 | 0.0 | 2.96 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.09 Other | | 0.07043 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1853762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853762 -384.47961 -384.47961 82.834459 -31.741781 0.56869839 279.67646 -384.47961 0 1853800 -384.48 -384.48 -15.577454 -16.646337 -20.150281 -9.9357458 -384.48 0 1853900 -384.48002 -384.48002 -5.7835974 -7.7230299 -7.5625465 -2.0652159 -384.48002 0 1854000 -384.48002 -384.48002 -0.058513362 0.16888269 0.17677291 -0.52119568 -384.48002 0 1854100 -384.48002 -384.48002 0.29917972 0.3798656 0.63826428 -0.12059073 -384.48002 0 1854200 -384.48002 -384.48002 -0.0027576055 0.0018292073 -0.023130423 0.013028399 -384.48002 0 1854300 -384.48002 -384.48002 -0.00036363784 -0.00044024451 2.5012292e-06 -0.00065317024 -384.48002 0 1854319 -384.48002 -384.48002 0.0018784369 -0.00091620719 0.00066795169 0.0058835663 -384.48002 0 Loop time of 0.610347 on 1 procs for 557 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 = -384.479605472 -384.48001728 -384.48001728 Force two-norm initial, final = 0.228595 4.66941e-06 Force max component initial, final = 0.216249 4.54908e-06 Final line search alpha, max atom move = 1 4.54908e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49464 | 0.49464 | 0.49464 | 0.0 | 81.04 Neigh | 0.045348 | 0.045348 | 0.045348 | 0.0 | 7.43 Comm | 0.018836 | 0.018836 | 0.018836 | 0.0 | 3.09 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.09 Other | | 0.05088 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1854319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854319 -384.46851 -384.46851 46.179152 -13.91263 -1.8380273 154.28811 -384.46851 0 1854400 -384.46864 -384.46864 5.5292805 7.9457464 7.1856358 1.4564593 -384.46864 0 1854500 -384.46864 -384.46864 1.7603259 2.3585391 2.3329392 0.58949934 -384.46864 0 1854600 -384.46864 -384.46864 0.088168073 0.14881517 0.078721185 0.036967859 -384.46864 0 1854700 -384.46864 -384.46864 0.01607606 0.027334077 0.013768427 0.0071256773 -384.46864 0 1854800 -384.46864 -384.46864 -0.0036035781 -0.0030654951 -0.0060484075 -0.0016968317 -384.46864 0 1854900 -384.46864 -384.46864 6.2165173e-05 -7.2513318e-05 0.00014420006 0.00011480877 -384.46864 0 1855000 -384.46864 -384.46864 1.0832273e-05 8.2446809e-06 1.3812772e-05 1.0439366e-05 -384.46864 0 1855100 -384.46864 -384.46864 5.9059279e-09 -4.1718388e-08 3.9717238e-08 1.9718934e-08 -384.46864 0 1855144 -384.46864 -384.46864 -3.468076e-09 7.284928e-09 -8.2934117e-09 -9.3957442e-09 -384.46864 0 Loop time of 0.874885 on 1 procs for 825 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 = -384.468513819 -384.468638712 -384.468638712 Force two-norm initial, final = 0.125742 1.13845e-11 Force max component initial, final = 0.11931 7.26549e-12 Final line search alpha, max atom move = 1 7.26549e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74636 | 0.74636 | 0.74636 | 0.0 | 85.31 Neigh | 0.027134 | 0.027134 | 0.027134 | 0.0 | 3.10 Comm | 0.025485 | 0.025485 | 0.025485 | 0.0 | 2.91 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.09 Other | | 0.07496 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 52 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 : 1855144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855144 -384.46663 -384.46663 12.058188 12.165922 -10.782065 34.790708 -384.46663 0 1855200 -384.46664 -384.46664 1.0952592 0.62587762 3.3003384 -0.64043847 -384.46664 0 1855300 -384.46664 -384.46664 -0.058692616 0.10409508 -0.64244386 0.36227094 -384.46664 0 1855400 -384.46664 -384.46664 0.0026187738 0.019038542 0.0032136324 -0.014395853 -384.46664 0 1855500 -384.46664 -384.46664 0.0012653092 0.0047096716 0.0045130811 -0.005426825 -384.46664 0 1855600 -384.46664 -384.46664 3.5082469e-05 -7.6469085e-09 4.9233323e-05 5.6021732e-05 -384.46664 0 1855700 -384.46664 -384.46664 -2.2891306e-08 -4.905455e-09 -2.9519875e-08 -3.4248589e-08 -384.46664 0 1855797 -384.46664 -384.46664 3.5951585e-09 2.9445975e-10 2.8246036e-09 7.6664121e-09 -384.46664 0 Loop time of 0.689846 on 1 procs for 653 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 = -384.4666275 -384.466638096 -384.466638096 Force two-norm initial, final = 0.0316484 6.77296e-12 Force max component initial, final = 0.0269048 5.92867e-12 Final line search alpha, max atom move = 1 5.92867e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60385 | 0.60385 | 0.60385 | 0.0 | 87.53 Neigh | 0.0037477 | 0.0037477 | 0.0037477 | 0.0 | 0.54 Comm | 0.019422 | 0.019422 | 0.019422 | 0.0 | 2.82 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.10 Other | | 0.06203 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 1855797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855797 -384.47405 -384.47405 -28.159717 34.682658 -21.220113 -97.941696 -384.47405 0 1855800 -384.47406 -384.47406 2.6319918 -92.999584 48.728301 52.167258 -384.47406 0 1855900 -384.47411 -384.47411 -1.6088326 -0.77265149 0.72133599 -4.7751823 -384.47411 0 1856000 -384.47411 -384.47411 -0.59384161 -0.33202309 0.11982693 -1.5693287 -384.47411 0 1856100 -384.47411 -384.47411 -0.060531841 -0.12025466 -0.14775877 0.086417913 -384.47411 0 1856200 -384.47411 -384.47411 0.0072930676 0.096339458 -0.046775436 -0.027684819 -384.47411 0 1856300 -384.47411 -384.47411 -0.10677184 -0.13138726 -0.20561014 0.016681858 -384.47411 0 1856400 -384.47411 -384.47411 -0.043779416 -0.018814891 -0.084859381 -0.027663976 -384.47411 0 1856500 -384.47411 -384.47411 -0.001436436 -0.006476359 -0.00072030302 0.0028873539 -384.47411 0 1856524 -384.47411 -384.47411 -0.0016338455 -0.0057567899 -0.0076185092 0.0084737628 -384.47411 0 Loop time of 0.749139 on 1 procs for 727 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 = -384.474050397 -384.474108206 -384.474108206 Force two-norm initial, final = 0.0862008 1.03432e-05 Force max component initial, final = 0.0757425 6.55323e-06 Final line search alpha, max atom move = 1 6.55323e-06 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65431 | 0.65431 | 0.65431 | 0.0 | 87.34 Neigh | 0.0060053 | 0.0060053 | 0.0060053 | 0.0 | 0.80 Comm | 0.021333 | 0.021333 | 0.021333 | 0.0 | 2.85 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.10 Other | | 0.06661 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1856524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856524 -384.49016 -384.49016 -71.729929 41.295751 -26.972673 -229.51286 -384.49016 0 1856600 -384.49043 -384.49043 2.3409471 3.7704619 3.7136253 -0.46124587 -384.49043 0 1856700 -384.49044 -384.49044 4.6605881 6.3120709 6.2360252 1.4336681 -384.49044 0 1856800 -384.49044 -384.49044 -0.065667606 -0.06274185 0.051956941 -0.18621791 -384.49044 0 1856900 -384.49044 -384.49044 -0.15706373 0.70909819 -0.38539346 -0.79489591 -384.49044 0 1857000 -384.49044 -384.49044 -0.0046318063 0.0031679325 0.0011070852 -0.018170437 -384.49044 0 1857100 -384.49044 -384.49044 -0.0015950362 -0.0030485187 -0.00015497777 -0.0015816121 -384.49044 0 1857200 -384.49044 -384.49044 -9.420686e-06 -3.4224237e-05 -9.8445539e-06 1.5806733e-05 -384.49044 0 1857300 -384.49044 -384.49044 1.5579087e-07 1.4550378e-07 1.8675956e-07 1.3510927e-07 -384.49044 0 1857338 -384.49044 -384.49044 -1.1560058e-08 -2.7483441e-08 7.7929263e-10 -7.9760243e-09 -384.49044 0 Loop time of 0.868205 on 1 procs for 814 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 = -384.490159042 -384.490438892 -384.490438892 Force two-norm initial, final = 0.190044 6.33821e-11 Force max component initial, final = 0.177487 2.12505e-11 Final line search alpha, max atom move = 1 2.12505e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74198 | 0.74198 | 0.74198 | 0.0 | 85.46 Neigh | 0.022911 | 0.022911 | 0.022911 | 0.0 | 2.64 Comm | 0.02524 | 0.02524 | 0.02524 | 0.0 | 2.91 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.10 Other | | 0.07706 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 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 : 1857338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857338 -384.51408 -384.51408 -117.12605 40.584204 -24.764322 -367.19803 -384.51408 0 1857400 -384.51476 -384.51476 0.12319337 -4.9446848 0.45992581 4.8543391 -384.51476 0 1857500 -384.51479 -384.51479 1.6027675 0.95337656 3.2405764 0.61434938 -384.51479 0 1857600 -384.51479 -384.51479 0.51137278 0.68158055 0.92841249 -0.075874709 -384.51479 0 1857700 -384.51479 -384.51479 1.0000544 0.75812088 1.0771233 1.1649191 -384.51479 0 1857800 -384.51479 -384.51479 -0.12867933 -0.33681588 -0.0038788756 -0.045343231 -384.51479 0 1857900 -384.51479 -384.51479 -0.043105135 -0.054398365 -0.065301992 -0.0096150488 -384.51479 0 1858000 -384.51479 -384.51479 0.054202242 0.10264104 0.08284557 -0.022879879 -384.51479 0 1858100 -384.51479 -384.51479 0.0018599759 -0.036198996 0.032905328 0.0088735957 -384.51479 0 1858200 -384.51479 -384.51479 0.0001002009 -0.00098575077 0.0015939663 -0.00030761281 -384.51479 0 1858300 -384.51479 -384.51479 -2.5224695e-05 -2.9938187e-05 -1.6319554e-05 -2.9416345e-05 -384.51479 0 1858325 -384.51479 -384.51479 7.3321093e-05 0.00032439944 7.6241855e-05 -0.00018067801 -384.51479 0 Loop time of 1.02816 on 1 procs for 987 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 = -384.514077672 -384.514787828 -384.514787828 Force two-norm initial, final = 0.298969 3.00454e-07 Force max component initial, final = 0.283939 2.50788e-07 Final line search alpha, max atom move = 1 2.50788e-07 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87449 | 0.87449 | 0.87449 | 0.0 | 85.05 Neigh | 0.033798 | 0.033798 | 0.033798 | 0.0 | 3.29 Comm | 0.029954 | 0.029954 | 0.029954 | 0.0 | 2.91 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.10 Other | | 0.08875 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 68 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1858325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858325 -384.54537 -384.54537 -157.06254 50.242298 -19.430262 -501.99967 -384.54537 0 1858400 -384.54666 -384.54666 4.3370839 9.342432 4.3868514 -0.71803182 -384.54666 0 1858500 -384.54667 -384.54667 7.4220329 10.768367 10.682961 0.81477084 -384.54667 0 1858600 -384.54667 -384.54667 2.2630751 3.01382 2.935633 0.83977217 -384.54667 0 1858700 -384.54667 -384.54667 0.075346842 -0.26013664 0.1634367 0.32274047 -384.54667 0 1858800 -384.54668 -384.54668 -0.037488093 0.037671265 -0.11474386 -0.035391687 -384.54668 0 1858900 -384.54668 -384.54668 -0.015762429 -0.037433169 0.0048553419 -0.014709459 -384.54668 0 1859000 -384.54668 -384.54668 -0.018950745 0.010548352 -0.021330792 -0.046069794 -384.54668 0 1859100 -384.54668 -384.54668 -5.3348846e-05 -0.00013174961 -0.00066871127 0.00064041434 -384.54668 0 1859176 -384.54668 -384.54668 -0.00026015421 -0.00030960437 -0.0003324606 -0.00013839767 -384.54668 0 Loop time of 0.915691 on 1 procs for 851 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 = -384.54536858 -384.546675018 -384.546675018 Force two-norm initial, final = 0.406738 3.67567e-07 Force max component initial, final = 0.388113 2.56986e-07 Final line search alpha, max atom move = 1 2.56986e-07 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7584 | 0.7584 | 0.7584 | 0.0 | 82.82 Neigh | 0.050863 | 0.050863 | 0.050863 | 0.0 | 5.55 Comm | 0.028321 | 0.028321 | 0.028321 | 0.0 | 3.09 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.09 Other | | 0.07713 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1859176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859176 -384.5842 -384.5842 -196.41469 61.792804 -20.019387 -631.01749 -384.5842 0 1859200 -384.58598 -384.58598 -27.689381 12.852065 -1.1477607 -94.772449 -384.58598 0 1859300 -384.58621 -384.58621 0.90717269 -5.3037034 8.8935025 -0.86828103 -384.58621 0 1859400 -384.58621 -384.58621 -1.6039188 -3.1780822 0.10383818 -1.7375122 -384.58621 0 1859500 -384.58621 -384.58621 -0.0029101674 0.18475702 -0.42728807 0.23380054 -384.58621 0 1859600 -384.58621 -384.58621 -0.03924422 -0.23622442 0.23421621 -0.11572444 -384.58621 0 1859700 -384.58621 -384.58621 0.0047181301 0.028838359 0.11605434 -0.13073831 -384.58621 0 1859800 -384.58621 -384.58621 0.012270544 0.010962824 0.014696458 0.011152349 -384.58621 0 1859900 -384.58621 -384.58621 8.9259393e-05 0.00075845085 -0.00055782023 6.7147552e-05 -384.58621 0 1860000 -384.58621 -384.58621 -6.5209215e-09 1.9564696e-08 -3.5883524e-09 -3.5539108e-08 -384.58621 0 1860029 -384.58621 -384.58621 3.3915642e-08 1.09773e-08 5.616561e-08 3.4604018e-08 -384.58621 0 Loop time of 0.947076 on 1 procs for 853 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.584200282 -384.586214845 -384.586214845 Force two-norm initial, final = 0.510489 5.2111e-11 Force max component initial, final = 0.487755 4.34036e-11 Final line search alpha, max atom move = 1 4.34036e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76797 | 0.76797 | 0.76797 | 0.0 | 81.09 Neigh | 0.057133 | 0.057133 | 0.057133 | 0.0 | 6.03 Comm | 0.028424 | 0.028424 | 0.028424 | 0.0 | 3.00 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.09 Other | | 0.09254 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 114 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1860029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860029 -384.63103 -384.63103 -234.91619 64.468156 -25.389008 -743.82772 -384.63103 0 1860100 -384.63386 -384.63386 26.182666 3.8903317 30.719231 43.938435 -384.63386 0 1860200 -384.63391 -384.63391 7.3848715 -2.2258034 -1.9298487 26.310267 -384.63391 0 1860300 -384.63393 -384.63393 3.2227798 -0.021498967 -0.03741231 9.7272508 -384.63393 0 1860400 -384.63393 -384.63393 2.5018839 1.6003383 1.7116351 4.1936783 -384.63393 0 1860500 -384.63393 -384.63393 -0.068632068 -0.012177045 -0.6553701 0.46165094 -384.63393 0 1860600 -384.63393 -384.63393 -0.058739116 0.015488669 -0.10268911 -0.089016909 -384.63393 0 1860700 -384.63393 -384.63393 -0.0052335605 0.057410885 -0.086382299 0.013270733 -384.63393 0 1860800 -384.63393 -384.63393 -0.014367119 -0.01540595 -0.013767729 -0.013927677 -384.63393 0 1860856 -384.63393 -384.63393 -0.00014985731 0.00017738378 -0.0010936254 0.00046666973 -384.63393 0 Loop time of 1.06597 on 1 procs for 827 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 = -384.631026559 -384.633928191 -384.633928191 Force two-norm initial, final = 0.601666 2.22552e-06 Force max component initial, final = 0.57481 8.44873e-07 Final line search alpha, max atom move = 1 8.44873e-07 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82108 | 0.82108 | 0.82108 | 0.0 | 77.03 Neigh | 0.13331 | 0.13331 | 0.13331 | 0.0 | 12.51 Comm | 0.033765 | 0.033765 | 0.033765 | 0.0 | 3.17 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.08 Other | | 0.07674 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 274 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1860856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860856 -384.6863 -384.6863 -271.38559 53.977143 -33.171663 -834.96226 -384.6863 0 1860900 -384.68989 -384.68989 59.02333 140.53068 7.0442115 29.495096 -384.68989 0 1861000 -384.69004 -384.69004 -12.084974 -17.564976 -22.771649 4.0817035 -384.69004 0 1861100 -384.69005 -384.69005 -3.8612422 -6.6077207 -6.4464162 1.4704103 -384.69005 0 1861200 -384.69006 -384.69006 -3.646867 -4.8017851 -4.6970035 -1.4418123 -384.69006 0 1861300 -384.69006 -384.69006 0.24612866 0.025236117 0.54611798 0.16703188 -384.69006 0 1861400 -384.69006 -384.69006 0.12148275 0.32367671 -0.03487219 0.075643741 -384.69006 0 1861500 -384.69006 -384.69006 0.099224007 0.20760176 0.015208676 0.074861584 -384.69006 0 1861600 -384.69006 -384.69006 -0.00043977904 -0.010001022 -0.00023555757 0.0089172421 -384.69006 0 1861700 -384.69006 -384.69006 -0.0044997745 -0.0012709063 -0.0023923074 -0.0098361099 -384.69006 0 1861791 -384.69006 -384.69006 0.0056250654 0.0041067098 0.0069344421 0.0058340443 -384.69006 0 Loop time of 1.03629 on 1 procs for 935 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 = -384.686303932 -384.690056383 -384.690056383 Force two-norm initial, final = 0.675761 7.83335e-06 Force max component initial, final = 0.645034 5.3553e-06 Final line search alpha, max atom move = 1 5.3553e-06 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83254 | 0.83254 | 0.83254 | 0.0 | 80.34 Neigh | 0.082335 | 0.082335 | 0.082335 | 0.0 | 7.95 Comm | 0.032959 | 0.032959 | 0.032959 | 0.0 | 3.18 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.09 Other | | 0.08733 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 170 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1861791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861791 -384.74951 -384.74951 -291.70461 42.150296 -31.184747 -886.07936 -384.74951 0 1861800 -384.75281 -384.75281 177.52231 389.24033 315.67584 -172.34925 -384.75281 0 1861900 -384.75389 -384.75389 6.4131574 6.119727 6.5516176 6.5681277 -384.75389 0 1862000 -384.75392 -384.75392 0.93234732 -0.33221194 3.2534614 -0.12420751 -384.75392 0 1862100 -384.75392 -384.75392 1.0262554 1.1846377 1.621422 0.27270653 -384.75392 0 1862200 -384.75392 -384.75392 -0.22621522 -0.16065869 -0.4118651 -0.10612185 -384.75392 0 1862300 -384.75392 -384.75392 8.3804518e-06 0.0037988523 -0.0021235032 -0.0016502077 -384.75392 0 1862400 -384.75392 -384.75392 -0.00036460104 1.5367079e-05 -0.00029047582 -0.00081869437 -384.75392 0 1862500 -384.75392 -384.75392 -4.1992696e-05 -0.0012381199 -0.00010413848 0.0012162803 -384.75392 0 1862600 -384.75392 -384.75392 4.724786e-07 7.7131489e-07 1.5398476e-08 6.3072244e-07 -384.75392 0 1862700 -384.75392 -384.75392 -3.0800977e-08 -3.8773001e-08 -2.0162956e-08 -3.3466975e-08 -384.75392 0 1862733 -384.75392 -384.75392 -3.6197891e-09 2.9867137e-09 -7.8807271e-09 -5.9653538e-09 -384.75392 0 Loop time of 1.08808 on 1 procs for 942 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.74951485 -384.75392384 -384.75392384 Force two-norm initial, final = 0.718606 8.39604e-12 Force max component initial, final = 0.684284 6.08391e-12 Final line search alpha, max atom move = 1 6.08391e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88802 | 0.88802 | 0.88802 | 0.0 | 81.61 Neigh | 0.065932 | 0.065932 | 0.065932 | 0.0 | 6.06 Comm | 0.031318 | 0.031318 | 0.031318 | 0.0 | 2.88 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.09 Other | | 0.1017 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1862733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862733 -384.81871 -384.81871 -297.53033 30.203312 -20.245093 -902.54922 -384.81871 0 1862800 -384.82343 -384.82343 -18.214633 -28.964465 -4.4847398 -21.194696 -384.82343 0 1862900 -384.82351 -384.82351 -0.059789034 -0.9024648 0.46304473 0.26005297 -384.82351 0 1863000 -384.82352 -384.82352 -0.88386915 -1.0705954 -1.7040768 0.12306481 -384.82352 0 1863100 -384.82352 -384.82352 -0.17010815 -0.26275882 -0.29728883 0.049723194 -384.82352 0 1863200 -384.82352 -384.82352 -0.017359116 -0.027878916 0.0054315101 -0.029629943 -384.82352 0 1863300 -384.82352 -384.82352 -0.0040325486 -0.0037673804 -0.0020254156 -0.0063048498 -384.82352 0 1863400 -384.82352 -384.82352 -0.00054747542 -0.00030427481 -0.00045544638 -0.00088270507 -384.82352 0 1863500 -384.82352 -384.82352 -3.3156511e-05 -3.4722663e-05 -3.7872031e-05 -2.6874838e-05 -384.82352 0 1863600 -384.82352 -384.82352 -5.7515349e-09 1.6353211e-08 -1.0893885e-08 -2.2713931e-08 -384.82352 0 1863670 -384.82352 -384.82352 -9.925208e-09 -9.7232618e-09 -1.255994e-08 -7.4924224e-09 -384.82352 0 Loop time of 0.990773 on 1 procs for 937 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 = -384.818711871 -384.823515863 -384.823515863 Force two-norm initial, final = 0.73359 1.52689e-11 Force max component initial, final = 0.696756 9.6928e-12 Final line search alpha, max atom move = 1 9.6928e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83459 | 0.83459 | 0.83459 | 0.0 | 84.24 Neigh | 0.036964 | 0.036964 | 0.036964 | 0.0 | 3.73 Comm | 0.029459 | 0.029459 | 0.029459 | 0.0 | 2.97 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.09 Other | | 0.08865 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1863670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863670 -384.8907 -384.8907 -280.42657 22.380232 9.1374587 -872.79741 -384.8907 0 1863700 -384.89513 -384.89513 -55.714799 -44.914677 -56.982045 -65.247674 -384.89513 0 1863800 -384.89546 -384.89546 3.6031452 6.5759947 3.3754125 0.85802851 -384.89546 0 1863900 -384.89546 -384.89546 0.42973805 0.22963343 0.83850143 0.22107928 -384.89546 0 1864000 -384.89546 -384.89546 0.45419764 1.063102 0.36709433 -0.067603425 -384.89546 0 1864100 -384.89546 -384.89546 0.16157895 -0.067162502 0.19427115 0.35762819 -384.89546 0 1864200 -384.89546 -384.89546 0.2317465 -0.0063693862 0.2952881 0.40632079 -384.89546 0 1864300 -384.89546 -384.89546 0.083520467 0.099436131 0.14167169 0.009453578 -384.89546 0 1864400 -384.89546 -384.89546 0.21007159 0.40367123 0.030448947 0.1960946 -384.89546 0 1864500 -384.89546 -384.89546 0.042570539 0.040499002 0.069268587 0.017944026 -384.89546 0 1864600 -384.89546 -384.89546 0.019769038 0.0097970197 0.018284331 0.031225763 -384.89546 0 1864700 -384.89546 -384.89546 0.0052869032 0.0036716825 0.0048387552 0.0073502718 -384.89546 0 1864800 -384.89546 -384.89546 0.00061355811 -0.0018026924 -0.00049408554 0.0041374522 -384.89546 0 1864900 -384.89546 -384.89546 5.2332245e-06 1.2565731e-05 -1.7574188e-06 4.8913616e-06 -384.89546 0 1865000 -384.89546 -384.89546 6.666409e-07 1.5772252e-06 -8.8581015e-08 5.112785e-07 -384.89546 0 1865100 -384.89546 -384.89546 -4.9411361e-08 8.241847e-08 -1.8974245e-07 -4.0910104e-08 -384.89546 0 1865187 -384.89546 -384.89546 1.4849489e-09 4.0477577e-09 3.3749239e-09 -2.9678349e-09 -384.89546 0 Loop time of 1.58623 on 1 procs for 1517 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 = -384.89070102 -384.895461296 -384.895461296 Force two-norm initial, final = 0.711664 5.73363e-12 Force max component initial, final = 0.673552 3.1221e-12 Final line search alpha, max atom move = 1 3.1221e-12 Iterations, force evaluations = 1517 3034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3624 | 1.3624 | 1.3624 | 0.0 | 85.89 Neigh | 0.03428 | 0.03428 | 0.03428 | 0.0 | 2.16 Comm | 0.046201 | 0.046201 | 0.046201 | 0.0 | 2.91 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.02 Modify | 0.0015004 | 0.0015004 | 0.0015004 | 0.0 | 0.09 Other | | 0.1416 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1865187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865187 -384.96106 -384.96106 -250.89432 3.2333325 48.898667 -804.81495 -384.96106 0 1865200 -384.96481 -384.96481 -200.7744 -8.2775863 -222.92066 -371.12494 -384.96481 0 1865300 -384.96534 -384.96534 13.390282 21.515902 7.2941525 11.360792 -384.96534 0 1865400 -384.96535 -384.96535 -0.82645482 0.29357119 0.56615866 -3.3390943 -384.96535 0 1865500 -384.96535 -384.96535 -0.39655436 -0.4829564 -0.68416415 -0.02254254 -384.96535 0 1865600 -384.96535 -384.96535 0.22922953 0.23631513 0.10819694 0.34317651 -384.96535 0 1865700 -384.96535 -384.96535 0.067333418 0.18473628 0.10232189 -0.085057916 -384.96535 0 1865800 -384.96535 -384.96535 0.16335194 0.18445342 0.10463661 0.20096579 -384.96535 0 1865900 -384.96535 -384.96535 0.0032713929 0.013612753 0.00030540001 -0.004103974 -384.96535 0 1866000 -384.96535 -384.96535 0.00062821536 -0.010073516 0.0027370774 0.0092210846 -384.96535 0 1866100 -384.96535 -384.96535 0.00056696127 0.00050688354 0.00059014966 0.00060385063 -384.96535 0 1866200 -384.96535 -384.96535 -2.3795101e-07 -1.4324387e-05 3.0013127e-05 -1.6402593e-05 -384.96535 0 1866300 -384.96535 -384.96535 -1.173893e-07 -5.9405952e-07 -3.4829056e-07 5.9018217e-07 -384.96535 0 1866346 -384.96535 -384.96535 -2.6686971e-09 -1.3936885e-08 -3.2363971e-09 9.1671913e-09 -384.96535 0 Loop time of 1.21303 on 1 procs for 1159 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 = -384.961062954 -384.965352588 -384.965352588 Force two-norm initial, final = 0.659505 1.37865e-11 Force max component initial, final = 0.620894 1.0747e-11 Final line search alpha, max atom move = 1 1.0747e-11 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0391 | 1.0391 | 1.0391 | 0.0 | 85.66 Neigh | 0.026796 | 0.026796 | 0.026796 | 0.0 | 2.21 Comm | 0.035472 | 0.035472 | 0.035472 | 0.0 | 2.92 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.02 Modify | 0.0011711 | 0.0011711 | 0.0011711 | 0.0 | 0.10 Other | | 0.1103 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1866346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866346 -385.02491 -385.02491 -213.19679 -32.489155 92.152164 -699.25339 -385.02491 0 1866400 -385.02824 -385.02824 10.85179 14.08955 -0.20518084 18.671001 -385.02824 0 1866500 -385.02833 -385.02833 -8.279333 -4.1663451 -14.989071 -5.6825831 -385.02833 0 1866600 -385.02833 -385.02833 1.6964317 1.4640147 3.2392848 0.3859956 -385.02833 0 1866700 -385.02833 -385.02833 -1.3697087 -0.75652476 -0.98914981 -2.3634515 -385.02833 0 1866800 -385.02833 -385.02833 -0.0014215053 -0.081621382 0.055949956 0.02140691 -385.02833 0 1866900 -385.02833 -385.02833 0.0022366123 0.0033664631 -0.0028096619 0.0061530357 -385.02833 0 1867000 -385.02833 -385.02833 0.0001023406 3.8347772e-05 0.00019340614 7.5267897e-05 -385.02833 0 1867100 -385.02833 -385.02833 1.3947652e-09 2.9956017e-08 -2.6654536e-08 8.8281431e-10 -385.02833 0 1867141 -385.02833 -385.02833 4.9924124e-08 2.7997649e-08 3.4337618e-08 8.7437104e-08 -385.02833 0 Loop time of 0.815041 on 1 procs for 795 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 = -385.02491119 -385.028330742 -385.028330742 Force two-norm initial, final = 0.578881 7.61799e-11 Force max component initial, final = 0.539311 6.74549e-11 Final line search alpha, max atom move = 1 6.74549e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68671 | 0.68671 | 0.68671 | 0.0 | 84.25 Neigh | 0.031199 | 0.031199 | 0.031199 | 0.0 | 3.83 Comm | 0.024544 | 0.024544 | 0.024544 | 0.0 | 3.01 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.09 Other | | 0.07167 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1867141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867141 -385.07748 -385.07748 -165.17532 -79.794818 135.87414 -551.60528 -385.07748 0 1867200 -385.0797 -385.0797 -3.3314138 -1.9658903 0.52166636 -8.5500176 -385.0797 0 1867300 -385.07974 -385.07974 -1.09183 -0.95034379 -1.5851194 -0.74002698 -385.07974 0 1867400 -385.07974 -385.07974 -0.23821693 -0.26873527 -0.90074579 0.45483027 -385.07974 0 1867500 -385.07974 -385.07974 0.016067937 0.061741486 -0.059073416 0.045535741 -385.07974 0 1867583 -385.07974 -385.07974 0.053282896 0.052902439 0.056713542 0.050232708 -385.07974 0 Loop time of 0.493519 on 1 procs for 442 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 = -385.077479007 -385.079740759 -385.079740759 Force two-norm initial, final = 0.470174 7.56533e-05 Force max component initial, final = 0.425343 4.37165e-05 Final line search alpha, max atom move = 1 4.37165e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40877 | 0.40877 | 0.40877 | 0.0 | 82.83 Neigh | 0.024735 | 0.024735 | 0.024735 | 0.0 | 5.01 Comm | 0.015257 | 0.015257 | 0.015257 | 0.0 | 3.09 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.11 Other | | 0.04407 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 1867583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867583 -385.11485 -385.11485 -111.33001 -132.40338 176.6531 -378.23977 -385.11485 0 1867600 -385.11583 -385.11583 52.052915 174.44876 -61.715161 43.425147 -385.11583 0 1867700 -385.11597 -385.11597 3.4973906 5.4200446 3.8139358 1.2581914 -385.11597 0 1867800 -385.11597 -385.11597 -0.53843066 0.24657056 0.33362176 -2.1954843 -385.11597 0 1867900 -385.11597 -385.11597 -0.091643132 -0.20712538 -0.45509441 0.38729039 -385.11597 0 1868000 -385.11597 -385.11597 -0.087656822 0.15099221 -0.11189348 -0.3020692 -385.11597 0 1868100 -385.11597 -385.11597 -0.021344431 0.020574291 0.004930774 -0.089538357 -385.11597 0 1868200 -385.11597 -385.11597 -0.0056106623 -0.011223218 -0.0062429588 0.00063419009 -385.11597 0 1868300 -385.11597 -385.11597 -0.0080356422 -0.0090130378 -0.069132156 0.054038267 -385.11597 0 1868400 -385.11597 -385.11597 -0.00028412066 -0.0002369418 -0.000497269 -0.00011815117 -385.11597 0 1868500 -385.11597 -385.11597 -1.3459542e-06 -9.7738363e-07 -1.0931945e-06 -1.9672845e-06 -385.11597 0 1868600 -385.11597 -385.11597 3.4333036e-09 -9.9334397e-09 -8.7333645e-09 2.8966715e-08 -385.11597 0 1868645 -385.11597 -385.11597 -1.1418261e-09 -2.2234617e-10 -1.4907764e-10 -3.0540546e-09 -385.11597 0 Loop time of 1.10264 on 1 procs for 1062 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 = -385.114846501 -385.115971838 -385.115971838 Force two-norm initial, final = 0.35609 3.77804e-12 Force max component initial, final = 0.291611 2.35498e-12 Final line search alpha, max atom move = 1 2.35498e-12 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95479 | 0.95479 | 0.95479 | 0.0 | 86.59 Neigh | 0.016108 | 0.016108 | 0.016108 | 0.0 | 1.46 Comm | 0.03202 | 0.03202 | 0.03202 | 0.0 | 2.90 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.02 Modify | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.09 Other | | 0.09843 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 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 : 1868645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868645 -385.13502 -385.13502 -52.61145 -181.32607 210.64726 -187.15555 -385.13502 0 1868700 -385.13536 -385.13536 -5.7476688 -2.5257988 -10.949045 -3.7681624 -385.13536 0 1868800 -385.13537 -385.13537 -0.7366132 -0.55861986 -1.4487364 -0.20248337 -385.13537 0 1868900 -385.13537 -385.13537 -0.095812231 -0.019263956 -0.20657417 -0.061598563 -385.13537 0 1869000 -385.13537 -385.13537 -0.031197872 -0.061363957 -0.02345592 -0.0087737379 -385.13537 0 1869100 -385.13537 -385.13537 -0.0031540504 0.00022639262 0.00068249884 -0.010371043 -385.13537 0 1869200 -385.13537 -385.13537 -0.0014354947 -0.00097736853 -0.003005031 -0.00032408458 -385.13537 0 1869212 -385.13537 -385.13537 -0.00031879087 -0.00036491274 -0.00089077449 0.00029931461 -385.13537 0 Loop time of 0.605986 on 1 procs for 567 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 = -385.135020667 -385.135369035 -385.135369035 Force two-norm initial, final = 0.265378 1.0372e-06 Force max component initial, final = 0.162385 6.86456e-07 Final line search alpha, max atom move = 1 6.86456e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52126 | 0.52126 | 0.52126 | 0.0 | 86.02 Neigh | 0.011734 | 0.011734 | 0.011734 | 0.0 | 1.94 Comm | 0.017715 | 0.017715 | 0.017715 | 0.0 | 2.92 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.10 Other | | 0.05457 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 1869212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869212 -385.1386 -385.1386 -1.029154 -222.41187 231.4418 -12.117385 -385.1386 0 1869300 -385.13867 -385.13867 -0.022697759 0.26938116 -0.26943483 -0.068039602 -385.13867 0 1869400 -385.13867 -385.13867 0.061030021 0.17933959 -0.064948707 0.068699177 -385.13867 0 1869500 -385.13867 -385.13867 -0.016248223 -0.057800997 -0.1230693 0.13212563 -385.13867 0 1869600 -385.13867 -385.13867 8.3740663e-05 0.0006966053 -0.0027197279 0.0022743446 -385.13867 0 1869700 -385.13867 -385.13867 0.00026301792 0.00025988756 0.00031117254 0.00021799366 -385.13867 0 1869800 -385.13867 -385.13867 1.0556688e-06 1.3719527e-06 -8.6572865e-07 2.6607823e-06 -385.13867 0 1869857 -385.13867 -385.13867 -3.8977665e-08 -1.6244731e-08 -5.2769864e-09 -9.5411278e-08 -385.13867 0 Loop time of 0.684876 on 1 procs for 645 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 = -385.138601258 -385.138668387 -385.138668387 Force two-norm initial, final = 0.248033 8.57943e-11 Force max component initial, final = 0.178405 7.35479e-11 Final line search alpha, max atom move = 1 7.35479e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59854 | 0.59854 | 0.59854 | 0.0 | 87.39 Neigh | 0.0023382 | 0.0023382 | 0.0023382 | 0.0 | 0.34 Comm | 0.019346 | 0.019346 | 0.019346 | 0.0 | 2.82 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.10 Other | | 0.06384 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 1869857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869857 -385.12845 -385.12845 37.010625 -251.50329 239.26216 123.27301 -385.12845 0 1869900 -385.12861 -385.12861 -13.647899 -6.6969073 -11.463428 -22.783362 -385.12861 0 1870000 -385.12861 -385.12861 0.49728801 1.2306968 1.1411882 -0.88002102 -385.12861 0 1870100 -385.12861 -385.12861 0.32322515 0.068599834 0.50998303 0.39109259 -385.12861 0 1870200 -385.12861 -385.12861 0.13395519 0.090821797 0.22312921 0.08791456 -385.12861 0 1870300 -385.12861 -385.12861 0.029868753 0.078875081 0.034088423 -0.023357246 -385.12861 0 1870400 -385.12861 -385.12861 0.035543474 -0.010843973 0.094326183 0.023148213 -385.12861 0 1870500 -385.12861 -385.12861 0.0061768922 0.019603454 -0.0058848031 0.0048120258 -385.12861 0 1870600 -385.12861 -385.12861 0.0025891723 0.0044654083 -0.016258765 0.019560873 -385.12861 0 1870700 -385.12861 -385.12861 3.1617282e-05 7.0769616e-06 -6.678773e-06 9.4453657e-05 -385.12861 0 1870800 -385.12861 -385.12861 2.0270884e-05 7.7430265e-06 2.5558795e-05 2.7510829e-05 -385.12861 0 1870897 -385.12861 -385.12861 -5.8675895e-09 -1.1257286e-08 8.9180893e-09 -1.5263572e-08 -385.12861 0 Loop time of 1.0414 on 1 procs for 1040 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 = -385.128447352 -385.128614626 -385.128614626 Force two-norm initial, final = 0.286231 4.03207e-11 Force max component initial, final = 0.193869 1.17654e-11 Final line search alpha, max atom move = 1 1.17654e-11 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90804 | 0.90804 | 0.90804 | 0.0 | 87.19 Neigh | 0.0085766 | 0.0085766 | 0.0085766 | 0.0 | 0.82 Comm | 0.029847 | 0.029847 | 0.029847 | 0.0 | 2.87 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.09 Other | | 0.09377 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 1870897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870897 -385.10862 -385.10862 56.054317 -264.61983 231.24756 201.53522 -385.10862 0 1870900 -385.10872 -385.10872 2.7210678 -20.877194 -82.125254 111.16565 -385.10872 0 1871000 -385.109 -385.109 6.3727355 9.509788 1.4243763 8.1840423 -385.109 0 1871100 -385.10901 -385.10901 -0.019090582 0.015133789 -0.20537598 0.13297044 -385.10901 0 1871200 -385.10901 -385.10901 0.037210447 0.0027357709 0.045429161 0.06346641 -385.10901 0 1871300 -385.10901 -385.10901 -0.11988248 -0.11668874 -0.11179474 -0.13116397 -385.10901 0 1871400 -385.10901 -385.10901 0.00051248517 0.0003499454 0.00039165956 0.00079585057 -385.10901 0 1871500 -385.10901 -385.10901 1.3844937e-06 -2.5038379e-05 2.5438929e-05 3.7529312e-06 -385.10901 0 1871600 -385.10901 -385.10901 -6.7499706e-09 -3.7192052e-08 -1.8486746e-08 3.5428886e-08 -385.10901 0 1871695 -385.10901 -385.10901 2.5734849e-09 -2.4433845e-09 3.9594779e-09 6.2043613e-09 -385.10901 0 Loop time of 0.806583 on 1 procs for 798 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 = -385.108622033 -385.109005081 -385.109005081 Force two-norm initial, final = 0.318529 9.21481e-12 Force max component initial, final = 0.20399 4.78246e-12 Final line search alpha, max atom move = 1 4.78246e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69864 | 0.69864 | 0.69864 | 0.0 | 86.62 Neigh | 0.013304 | 0.013304 | 0.013304 | 0.0 | 1.65 Comm | 0.023121 | 0.023121 | 0.023121 | 0.0 | 2.87 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.09 Other | | 0.07059 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22482 ave 22482 max 22482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22482 Ave neighs/atom = 193.81 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 : 1871695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871695 -385.12425 -385.12425 -52.771424 -5.1892962 24.464453 -177.58943 -385.12425 0 1871700 -385.1244 -385.1244 -17.815516 100.44548 -39.628053 -114.26397 -385.1244 0 1871800 -385.12447 -385.12447 -0.9150209 -0.84715164 -1.3583134 -0.53959768 -385.12447 0 1871900 -385.12447 -385.12447 -0.2582692 -0.53717077 -0.33673158 0.099094727 -385.12447 0 1872000 -385.12447 -385.12447 -0.23658789 -0.63150495 -0.14996988 0.071711168 -385.12447 0 1872100 -385.12447 -385.12447 -0.024937757 -0.027935849 -0.006216539 -0.040660882 -385.12447 0 1872200 -385.12447 -385.12447 -0.00060047095 -0.0011145642 -7.1993784e-05 -0.00061485484 -385.12447 0 1872300 -385.12447 -385.12447 -0.00047729063 -0.00069216216 -0.00020914754 -0.00053056219 -385.12447 0 1872400 -385.12447 -385.12447 8.221695e-08 2.0159755e-07 6.6058765e-08 -2.100546e-08 -385.12447 0 1872500 -385.12447 -385.12447 -2.2778996e-09 -2.0836487e-08 9.5336192e-09 4.4691694e-09 -385.12447 0 1872539 -385.12447 -385.12447 -5.9725738e-09 -1.1541519e-08 -6.358958e-09 -1.7243907e-11 -385.12447 0 Loop time of 0.85088 on 1 procs for 844 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 = -385.124245384 -385.124469425 -385.124469425 Force two-norm initial, final = 0.147315 1.10706e-11 Force max component initial, final = 0.136909 8.89723e-12 Final line search alpha, max atom move = 1 8.89723e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72906 | 0.72906 | 0.72906 | 0.0 | 85.68 Neigh | 0.020905 | 0.020905 | 0.020905 | 0.0 | 2.46 Comm | 0.025032 | 0.025032 | 0.025032 | 0.0 | 2.94 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.09 Other | | 0.07492 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22482 ave 22482 max 22482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22482 Ave neighs/atom = 193.81 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1872539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872539 -385.10024 -385.10024 60.107443 -252.12491 219.9854 212.46183 -385.10024 0 1872600 -385.10068 -385.10068 6.0861579 0.63406051 -3.1969799 20.821393 -385.10068 0 1872700 -385.10068 -385.10068 0.012923816 -0.22213549 -0.61641537 0.87732231 -385.10068 0 1872800 -385.10068 -385.10068 -0.27180806 -0.14158773 -0.28512269 -0.38871374 -385.10068 0 1872900 -385.10068 -385.10068 -0.45848184 -0.48986365 0.58687678 -1.4724587 -385.10068 0 1873000 -385.10068 -385.10068 -0.11249407 -0.10173586 -0.17262665 -0.063119708 -385.10068 0 1873100 -385.10068 -385.10068 -0.13778004 -0.1857361 -0.108012 -0.11959204 -385.10068 0 1873200 -385.10068 -385.10068 -0.029462426 -0.023886489 -0.031283095 -0.033217693 -385.10068 0 1873300 -385.10068 -385.10068 -0.012487742 -0.012659343 -0.018406741 -0.0063971429 -385.10068 0 1873400 -385.10068 -385.10068 -1.537038e-05 -1.1135716e-05 -3.5359884e-05 3.8445902e-07 -385.10068 0 1873500 -385.10068 -385.10068 -1.1867289e-07 -4.8274736e-08 -2.8166587e-07 -2.6078059e-08 -385.10068 0 1873600 -385.10068 -385.10068 1.0193105e-08 7.8920007e-09 1.2553385e-08 1.013393e-08 -385.10068 0 1873685 -385.10068 -385.10068 -1.6818704e-09 1.1675552e-09 -1.1488104e-09 -5.0643559e-09 -385.10068 0 Loop time of 1.22199 on 1 procs for 1146 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 = -385.100238848 -385.10068474 -385.10068474 Force two-norm initial, final = 0.313916 4.4001e-12 Force max component initial, final = 0.194361 3.90374e-12 Final line search alpha, max atom move = 1 3.90374e-12 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0605 | 1.0605 | 1.0605 | 0.0 | 86.78 Neigh | 0.013067 | 0.013067 | 0.013067 | 0.0 | 1.07 Comm | 0.034837 | 0.034837 | 0.034837 | 0.0 | 2.85 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.001178 | 0.001178 | 0.001178 | 0.0 | 0.10 Other | | 0.1122 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22474 ave 22474 max 22474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22474 Ave neighs/atom = 193.741 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 : 1873685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873685 -385.07374 -385.07374 84.186389 -184.36256 196.29085 240.63087 -385.07374 0 1873700 -385.07419 -385.07419 22.04217 55.935652 -36.158647 46.349505 -385.07419 0 1873800 -385.07424 -385.07424 -2.1205978 -5.6069246 -3.2757052 2.5208366 -385.07424 0 1873900 -385.07424 -385.07424 -0.61448594 -0.7212641 -0.89285848 -0.22933523 -385.07424 0 1874000 -385.07424 -385.07424 -0.12863318 -0.28580054 -0.39297147 0.29287248 -385.07424 0 1874100 -385.07424 -385.07424 -0.041438405 -0.013723192 -0.047985263 -0.062606762 -385.07424 0 1874200 -385.07424 -385.07424 0.012754075 -0.013372251 0.0364299 0.015204576 -385.07424 0 1874300 -385.07424 -385.07424 0.021976564 0.010842319 0.016613791 0.038473583 -385.07424 0 1874400 -385.07424 -385.07424 -0.000426735 -0.020032438 0.022904288 -0.004152055 -385.07424 0 1874500 -385.07424 -385.07424 -8.0474606e-06 2.308012e-05 -1.9794034e-05 -2.7428468e-05 -385.07424 0 1874600 -385.07424 -385.07424 -2.349917e-07 3.8500838e-06 -5.189136e-06 6.3407702e-07 -385.07424 0 1874651 -385.07424 -385.07424 1.0856031e-07 7.0479052e-08 1.0768485e-07 1.4751701e-07 -385.07424 0 Loop time of 0.9817 on 1 procs for 966 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 = -385.073742321 -385.074238566 -385.074238566 Force two-norm initial, final = 0.289534 1.52259e-10 Force max component initial, final = 0.185512 1.13718e-10 Final line search alpha, max atom move = 1 1.13718e-10 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84996 | 0.84996 | 0.84996 | 0.0 | 86.58 Neigh | 0.01522 | 0.01522 | 0.01522 | 0.0 | 1.55 Comm | 0.028635 | 0.028635 | 0.028635 | 0.0 | 2.92 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.10 Other | | 0.08675 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22458 ave 22458 max 22458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22458 Ave neighs/atom = 193.603 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 : 1874651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874651 -385.04749 -385.04749 110.60649 -86.491162 164.39018 253.92045 -385.04749 0 1874700 -385.04797 -385.04797 0.68613028 -2.0046944 0.6608201 3.4022651 -385.04797 0 1874800 -385.04799 -385.04799 0.89373485 0.44915006 0.85007422 1.3819803 -385.04799 0 1874900 -385.04799 -385.04799 0.40034264 0.12866938 0.72692956 0.34542897 -385.04799 0 1875000 -385.04799 -385.04799 0.086321736 0.032038838 0.15804369 0.068882684 -385.04799 0 1875100 -385.04799 -385.04799 0.011833121 0.011003114 0.014168009 0.010328241 -385.04799 0 1875200 -385.04799 -385.04799 -0.0001879384 -0.0011278741 0.0015709525 -0.0010068936 -385.04799 0 1875300 -385.04799 -385.04799 -7.881616e-06 -8.7634954e-06 8.303166e-06 -2.3184519e-05 -385.04799 0 1875400 -385.04799 -385.04799 3.1296937e-08 3.3839135e-06 -3.3662291e-06 7.620642e-08 -385.04799 0 1875456 -385.04799 -385.04799 -3.8086504e-09 -7.0218065e-09 -2.9211643e-09 -1.4829804e-09 -385.04799 0 Loop time of 0.812981 on 1 procs for 805 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 = -385.04749287 -385.047985456 -385.047985456 Force two-norm initial, final = 0.254607 8.99017e-12 Force max component initial, final = 0.195772 5.4151e-12 Final line search alpha, max atom move = 1 5.4151e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69813 | 0.69813 | 0.69813 | 0.0 | 85.87 Neigh | 0.020389 | 0.020389 | 0.020389 | 0.0 | 2.51 Comm | 0.023362 | 0.023362 | 0.023362 | 0.0 | 2.87 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.09 Other | | 0.07019 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 1875456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875456 -385.02405 -385.02405 123.21473 -2.0913172 125.63582 246.09968 -385.02405 0 1875500 -385.02443 -385.02443 -5.9362318 -6.8162799 -11.369593 0.37717709 -385.02443 0 1875600 -385.02444 -385.02444 -0.1353288 -0.23782561 -0.14095295 -0.027207844 -385.02444 0 1875700 -385.02444 -385.02444 -0.1162204 -0.15472865 -0.032475552 -0.16145698 -385.02444 0 1875800 -385.02444 -385.02444 -0.039815229 -0.042867521 -0.043693179 -0.032884988 -385.02444 0 1875900 -385.02444 -385.02444 0.00031541978 0.0074908736 0.030053875 -0.03659849 -385.02444 0 1876000 -385.02444 -385.02444 -0.0044070518 -0.00084234869 0.0014755598 -0.013854366 -385.02444 0 1876023 -385.02444 -385.02444 0.0003633407 0.0005521992 0.00016088179 0.00037694112 -385.02444 0 Loop time of 0.645962 on 1 procs for 567 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 = -385.024048129 -385.02444324 -385.02444324 Force two-norm initial, final = 0.223188 6.61356e-07 Force max component initial, final = 0.189763 4.25863e-07 Final line search alpha, max atom move = 1 4.25863e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55205 | 0.55205 | 0.55205 | 0.0 | 85.46 Neigh | 0.018044 | 0.018044 | 0.018044 | 0.0 | 2.79 Comm | 0.018442 | 0.018442 | 0.018442 | 0.0 | 2.86 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.09 Other | | 0.05673 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1876023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876023 -385.00587 -385.00587 109.10832 38.141979 81.344634 207.83835 -385.00587 0 1876100 -385.00609 -385.00609 -4.8927948 -9.0096719 -2.9019937 -2.7667187 -385.00609 0 1876200 -385.0061 -385.0061 0.39001272 -0.57015243 2.7701813 -1.0299907 -385.0061 0 1876300 -385.0061 -385.0061 0.16500732 0.15310042 0.083102676 0.25881885 -385.0061 0 1876400 -385.0061 -385.0061 0.038446612 0.030627593 0.062621269 0.022090975 -385.0061 0 1876500 -385.0061 -385.0061 -0.0030743153 -0.0060463492 -0.0024490658 -0.00072753078 -385.0061 0 1876600 -385.0061 -385.0061 4.8936795e-06 -9.7672952e-06 3.5690387e-05 -1.1242054e-05 -385.0061 0 1876700 -385.0061 -385.0061 -3.78014e-08 -3.272686e-08 -1.440027e-07 6.3325359e-08 -385.0061 0 1876731 -385.0061 -385.0061 -6.8646461e-08 -1.4560262e-07 1.686316e-08 -7.7199926e-08 -385.0061 0 Loop time of 0.721538 on 1 procs for 708 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 = -385.005868081 -385.006096213 -385.006096213 Force two-norm initial, final = 0.181032 1.75876e-10 Force max component initial, final = 0.160281 1.12298e-10 Final line search alpha, max atom move = 1 1.12298e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61478 | 0.61478 | 0.61478 | 0.0 | 85.20 Neigh | 0.022336 | 0.022336 | 0.022336 | 0.0 | 3.10 Comm | 0.021242 | 0.021242 | 0.021242 | 0.0 | 2.94 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.09 Other | | 0.06237 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1876731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876731 -384.9951 -384.9951 71.665267 40.981323 34.281157 139.73332 -384.9951 0 1876800 -384.99517 -384.99517 0.27167282 -4.9765531 0.09373097 5.6978406 -384.99517 0 1876900 -384.99517 -384.99517 0.80667362 1.2710913 -0.26892111 1.4178506 -384.99517 0 1877000 -384.99517 -384.99517 1.0454014 1.6470434 0.43297251 1.0561883 -384.99517 0 1877100 -384.99517 -384.99517 0.36701909 -0.21483416 0.13091591 1.1849755 -384.99517 0 1877200 -384.99517 -384.99517 -0.07305691 -0.012808934 -0.0014555327 -0.20490626 -384.99517 0 1877300 -384.99517 -384.99517 0.084311863 0.087890507 0.10801326 0.057031818 -384.99517 0 1877400 -384.99517 -384.99517 0.0021414259 -0.029142217 -0.0068459176 0.042412412 -384.99517 0 1877500 -384.99517 -384.99517 -0.0014624315 -0.0029382607 -0.00038456095 -0.0010644729 -384.99517 0 1877600 -384.99517 -384.99517 -1.1905068e-07 -2.8971911e-06 -2.4414809e-06 4.9815199e-06 -384.99517 0 1877667 -384.99517 -384.99517 -8.2262988e-09 -2.4680522e-09 6.4206786e-10 -2.2852912e-08 -384.99517 0 Loop time of 0.977141 on 1 procs for 936 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 = -384.995098518 -384.995174809 -384.995174809 Force two-norm initial, final = 0.118052 2.51035e-11 Force max component initial, final = 0.107772 1.76255e-11 Final line search alpha, max atom move = 1 1.76255e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84537 | 0.84537 | 0.84537 | 0.0 | 86.51 Neigh | 0.014848 | 0.014848 | 0.014848 | 0.0 | 1.52 Comm | 0.02851 | 0.02851 | 0.02851 | 0.0 | 2.92 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.09 Other | | 0.08728 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 1877667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877667 -384.99283 -384.99283 15.899205 24.792697 -16.733517 39.638435 -384.99283 0 1877700 -384.99284 -384.99284 -0.46005986 1.9612234 -1.3059948 -2.0354082 -384.99284 0 1877800 -384.99284 -384.99284 0.4586039 0.65843502 0.12820558 0.5891711 -384.99284 0 1877900 -384.99284 -384.99284 0.0075567825 -0.12559731 -0.039258536 0.18752619 -384.99284 0 1878000 -384.99284 -384.99284 0.022807549 0.018974784 0.277549 -0.22810114 -384.99284 0 1878100 -384.99284 -384.99284 0.11884136 0.041956732 -0.01465024 0.32921758 -384.99284 0 1878200 -384.99284 -384.99284 0.012771374 0.016282067 -0.034623378 0.056655434 -384.99284 0 1878300 -384.99284 -384.99284 -0.00078648443 -0.00098499702 -0.0062127329 0.0048382766 -384.99284 0 1878400 -384.99284 -384.99284 9.847239e-05 0.00010586532 0.00010773453 8.181733e-05 -384.99284 0 1878500 -384.99284 -384.99284 -1.0637523e-08 -1.6081269e-08 -1.2627376e-08 -3.2039225e-09 -384.99284 0 1878502 -384.99284 -384.99284 -1.1466246e-08 5.5513281e-08 2.3395784e-08 -1.133078e-07 -384.99284 0 Loop time of 0.832175 on 1 procs for 835 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 = -384.992832744 -384.992843985 -384.992843985 Force two-norm initial, final = 0.0397245 1.01377e-10 Force max component initial, final = 0.0305739 8.73952e-11 Final line search alpha, max atom move = 1 8.73952e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72846 | 0.72846 | 0.72846 | 0.0 | 87.54 Neigh | 0.0038619 | 0.0038619 | 0.0038619 | 0.0 | 0.46 Comm | 0.02518 | 0.02518 | 0.02518 | 0.0 | 3.03 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.09 Other | | 0.07374 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 1878502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878502 -384.99856 -384.99856 -49.841744 -5.2518024 -67.060429 -77.213001 -384.99856 0 1878600 -384.99864 -384.99864 -2.372718 -1.4101791 -6.4224482 0.71447332 -384.99864 0 1878700 -384.99864 -384.99864 0.11356743 -1.3570445 1.2997212 0.39802558 -384.99864 0 1878800 -384.99864 -384.99864 0.00051317283 0.043853558 -0.1140632 0.071749156 -384.99864 0 1878900 -384.99864 -384.99864 0.035480862 0.030817545 0.039600897 0.036024144 -384.99864 0 1879000 -384.99864 -384.99864 -3.615834e-06 2.0595329e-05 -0.00030243429 0.00027099146 -384.99864 0 1879100 -384.99864 -384.99864 -5.3500591e-06 0.00015669563 -9.5577889e-05 -7.7167922e-05 -384.99864 0 1879200 -384.99864 -384.99864 -1.0952169e-08 -1.8847296e-07 -6.2678262e-07 7.8239907e-07 -384.99864 0 1879269 -384.99864 -384.99864 -2.927995e-09 1.1136635e-08 -6.1882782e-09 -1.3732342e-08 -384.99864 0 Loop time of 0.788354 on 1 procs for 767 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 = -384.99856183 -384.998644529 -384.998644529 Force two-norm initial, final = 0.0854047 2.34577e-11 Force max component initial, final = 0.0595567 1.0592e-11 Final line search alpha, max atom move = 1 1.0592e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68956 | 0.68956 | 0.68956 | 0.0 | 87.47 Neigh | 0.005569 | 0.005569 | 0.005569 | 0.0 | 0.71 Comm | 0.022195 | 0.022195 | 0.022195 | 0.0 | 2.82 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.09 Other | | 0.07016 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 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 : 1879269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879269 -385.01076 -385.01076 -112.10103 -22.894569 -115.01022 -198.39831 -385.01076 0 1879300 -385.01102 -385.01102 -8.9947049 -3.2939485 -8.0509301 -15.639236 -385.01102 0 1879400 -385.01105 -385.01105 -1.5934294 -1.0651261 -1.4953524 -2.2198097 -385.01105 0 1879500 -385.01105 -385.01105 -0.072780985 -0.40881924 0.6435078 -0.45303152 -385.01105 0 1879600 -385.01105 -385.01105 0.14448558 0.36250348 0.36185539 -0.29090211 -385.01105 0 1879700 -385.01105 -385.01105 0.081748059 0.18492135 0.14637805 -0.086055222 -385.01105 0 1879800 -385.01105 -385.01105 0.00050225512 -0.00055057282 0.00048847349 0.0015688647 -385.01105 0 1879900 -385.01105 -385.01105 -0.00028506995 -0.00026243019 -0.00027360596 -0.00031917371 -385.01105 0 1880000 -385.01105 -385.01105 -1.0436847e-08 1.71716e-07 2.9487699e-07 -4.9790353e-07 -385.01105 0 1880064 -385.01105 -385.01105 -6.0910069e-09 -7.214313e-09 -1.0459926e-08 -5.9878148e-10 -385.01105 0 Loop time of 0.856368 on 1 procs for 795 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 = -385.010758802 -385.011048493 -385.011048493 Force two-norm initial, final = 0.186457 1.05228e-11 Force max component initial, final = 0.153023 8.06683e-12 Final line search alpha, max atom move = 1 8.06683e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72768 | 0.72768 | 0.72768 | 0.0 | 84.97 Neigh | 0.027201 | 0.027201 | 0.027201 | 0.0 | 3.18 Comm | 0.024829 | 0.024829 | 0.024829 | 0.0 | 2.90 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.10 Other | | 0.07566 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 57 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1880064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880064 -385.02787 -385.02787 -152.82614 6.0305108 -159.19182 -305.31712 -385.02787 0 1880100 -385.02839 -385.02839 23.879407 34.945539 40.013496 -3.3208147 -385.02839 0 1880200 -385.02844 -385.02844 -0.5792892 -3.5862893 -1.813171 3.6615928 -385.02844 0 1880300 -385.02845 -385.02845 -0.97226479 2.0659952 0.76099968 -5.7437893 -385.02845 0 1880400 -385.02845 -385.02845 -0.61614785 -0.27109233 -0.53141365 -1.0459376 -385.02845 0 1880500 -385.02845 -385.02845 -0.16431472 -0.2482894 -0.035085168 -0.20956958 -385.02845 0 1880600 -385.02845 -385.02845 -0.10933565 -0.036546052 -0.15475646 -0.13670443 -385.02845 0 1880700 -385.02845 -385.02845 -0.016119374 -0.0089919356 -0.06338478 0.024018595 -385.02845 0 1880800 -385.02845 -385.02845 9.2218799e-05 0.00035447472 -0.00015604142 7.8223102e-05 -385.02845 0 1880868 -385.02845 -385.02845 5.4124519e-05 9.0913651e-05 1.787584e-05 5.3584065e-05 -385.02845 0 Loop time of 0.855807 on 1 procs for 804 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 = -385.027867633 -385.028447879 -385.028447879 Force two-norm initial, final = 0.276055 9.54276e-08 Force max component initial, final = 0.23546 7.00958e-08 Final line search alpha, max atom move = 1 7.00958e-08 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69969 | 0.69969 | 0.69969 | 0.0 | 81.76 Neigh | 0.057077 | 0.057077 | 0.057077 | 0.0 | 6.67 Comm | 0.026241 | 0.026241 | 0.026241 | 0.0 | 3.07 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.09 Other | | 0.07188 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 Neighbor list builds = 118 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1880868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880868 -385.04846 -385.04846 -159.71183 79.03295 -195.98805 -362.18038 -385.04846 0 1880900 -385.04916 -385.04916 2.1674387 -3.3405882 -1.9380545 11.780959 -385.04916 0 1881000 -385.04923 -385.04923 4.1257583 5.7688098 -1.1688438 7.777309 -385.04923 0 1881100 -385.04923 -385.04923 -0.5386263 -0.96542784 -0.44444371 -0.20600736 -385.04923 0 1881200 -385.04924 -385.04924 -0.21619806 0.73232999 -1.5600565 0.17913233 -385.04924 0 1881300 -385.04924 -385.04924 -0.098964063 -0.041090327 -0.088974253 -0.16682761 -385.04924 0 1881400 -385.04924 -385.04924 0.0021141302 0.0037599508 0.0032907649 -0.00070832497 -385.04924 0 1881481 -385.04924 -385.04924 -0.0045543465 -0.0048675294 -0.0021885986 -0.0066069117 -385.04924 0 Loop time of 0.709108 on 1 procs for 613 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 = -385.048456546 -385.049235254 -385.049235254 Force two-norm initial, final = 0.334044 8.92224e-06 Force max component initial, final = 0.279264 5.09476e-06 Final line search alpha, max atom move = 1 5.09476e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59203 | 0.59203 | 0.59203 | 0.0 | 83.49 Neigh | 0.03411 | 0.03411 | 0.03411 | 0.0 | 4.81 Comm | 0.02106 | 0.02106 | 0.02106 | 0.0 | 2.97 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.09 Other | | 0.06114 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1881481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881481 -385.07026 -385.07026 -145.37107 162.53651 -229.78147 -368.86824 -385.07026 0 1881500 -385.0709 -385.0709 -148.09748 -117.92683 -198.93764 -127.42797 -385.0709 0 1881600 -385.07106 -385.07106 -5.404847 -11.009307 8.0833926 -13.288626 -385.07106 0 1881700 -385.07106 -385.07106 2.5996566 3.9831918 1.7472851 2.0684928 -385.07106 0 1881800 -385.07106 -385.07106 -0.17198404 -0.96783066 -0.063235815 0.51511434 -385.07106 0 1881900 -385.07106 -385.07106 -0.33477137 -0.28825119 -0.48056595 -0.23549696 -385.07106 0 1882000 -385.07106 -385.07106 -0.00047692202 -0.0017224377 0.00031731836 -2.5646704e-05 -385.07106 0 1882100 -385.07106 -385.07106 -0.0034334379 -0.0050223101 -0.0028506383 -0.0024273652 -385.07106 0 1882200 -385.07106 -385.07106 1.5024762e-05 1.6375086e-05 1.4668214e-05 1.4030985e-05 -385.07106 0 1882227 -385.07106 -385.07106 -7.3224531e-06 -6.161751e-06 -8.3409983e-06 -7.4646101e-06 -385.07106 0 Loop time of 0.789619 on 1 procs for 746 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 = -385.070259889 -385.071061819 -385.071061819 Force two-norm initial, final = 0.367512 9.86807e-09 Force max component initial, final = 0.284371 6.43022e-09 Final line search alpha, max atom move = 1 6.43022e-09 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67046 | 0.67046 | 0.67046 | 0.0 | 84.91 Neigh | 0.027252 | 0.027252 | 0.027252 | 0.0 | 3.45 Comm | 0.022946 | 0.022946 | 0.022946 | 0.0 | 2.91 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.09 Other | | 0.06805 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22474 ave 22474 max 22474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22474 Ave neighs/atom = 193.741 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1882227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882227 -385.08973 -385.08973 -108.8564 226.51535 -252.16286 -300.92168 -385.08973 0 1882300 -385.09031 -385.09031 8.7300803 11.739873 12.023187 2.4271815 -385.09031 0 1882400 -385.09032 -385.09032 1.1993656 3.2183069 -0.53248637 0.91227636 -385.09032 0 1882500 -385.09032 -385.09032 0.52908442 0.20514268 0.2646142 1.1174964 -385.09032 0 1882600 -385.09032 -385.09032 0.55490226 0.085269219 0.89158526 0.6878523 -385.09032 0 1882700 -385.09032 -385.09032 -0.13390093 -0.16390042 -0.17115081 -0.066651563 -385.09032 0 1882800 -385.09032 -385.09032 0.0069988709 0.025750453 -0.0076870106 0.0029331708 -385.09032 0 1882900 -385.09032 -385.09032 0.012455222 -0.00073599287 0.014766749 0.023334911 -385.09032 0 1883000 -385.09032 -385.09032 4.2292712e-06 -4.3857282e-05 -3.7692695e-05 9.423779e-05 -385.09032 0 1883100 -385.09032 -385.09032 -1.3657618e-09 -9.9195565e-09 3.1778524e-08 -2.5956253e-08 -385.09032 0 1883137 -385.09032 -385.09032 1.0327468e-07 1.2506651e-07 1.007136e-07 8.4043921e-08 -385.09032 0 Loop time of 1.00247 on 1 procs for 910 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 = -385.089732193 -385.090320393 -385.090320393 Force two-norm initial, final = 0.356304 1.72969e-10 Force max component initial, final = 0.23195 9.6356e-11 Final line search alpha, max atom move = 1 9.6356e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86443 | 0.86443 | 0.86443 | 0.0 | 86.23 Neigh | 0.02086 | 0.02086 | 0.02086 | 0.0 | 2.08 Comm | 0.028461 | 0.028461 | 0.028461 | 0.0 | 2.84 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.09 Other | | 0.0876 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22502 ave 22502 max 22502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22502 Ave neighs/atom = 193.983 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 : 1883137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883137 -385.10201 -385.10201 -61.218487 260.2129 -266.72118 -177.14718 -385.10201 0 1883200 -385.10226 -385.10226 -0.31065866 -5.6657872 3.5020126 1.2317986 -385.10226 0 1883300 -385.10227 -385.10227 1.3597086 3.736775 -1.5140163 1.8563671 -385.10227 0 1883400 -385.10227 -385.10227 0.30719615 0.1082673 1.5074787 -0.69415752 -385.10227 0 1883500 -385.10227 -385.10227 0.069192933 0.1552157 0.0095911087 0.042771993 -385.10227 0 1883600 -385.10227 -385.10227 -0.0031336527 -0.0042182844 -0.0018196616 -0.0033630123 -385.10227 0 1883700 -385.10227 -385.10227 -2.0855029e-05 -2.2148838e-05 -2.6170737e-05 -1.4245511e-05 -385.10227 0 1883800 -385.10227 -385.10227 -3.3812096e-06 -3.3531088e-06 -4.4547806e-06 -2.3357395e-06 -385.10227 0 1883900 -385.10227 -385.10227 1.077654e-07 6.8927032e-08 1.8419803e-07 7.0171134e-08 -385.10227 0 1883918 -385.10227 -385.10227 1.6212769e-08 1.5500729e-08 1.3168941e-08 1.9968636e-08 -385.10227 0 Loop time of 0.824463 on 1 procs for 781 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 = -385.102008095 -385.102269587 -385.102269587 Force two-norm initial, final = 0.320921 2.342e-11 Force max component initial, final = 0.205561 1.53906e-11 Final line search alpha, max atom move = 1 1.53906e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71965 | 0.71965 | 0.71965 | 0.0 | 87.29 Neigh | 0.010856 | 0.010856 | 0.010856 | 0.0 | 1.32 Comm | 0.022405 | 0.022405 | 0.022405 | 0.0 | 2.72 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.09 Other | | 0.07064 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22494 ave 22494 max 22494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22494 Ave neighs/atom = 193.914 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 : 1883918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883918 -385.10208 -385.10208 3.883145 269.79647 -264.88205 6.7350208 -385.10208 0 1884000 -385.10217 -385.10217 0.060339054 5.3173043 -4.7597629 -0.37652423 -385.10217 0 1884100 -385.10218 -385.10218 -0.53299442 -0.83979155 0.084433479 -0.84362519 -385.10218 0 1884200 -385.10218 -385.10218 0.18040325 0.65581763 0.16382305 -0.27843094 -385.10218 0 1884300 -385.10218 -385.10218 -0.088882757 -0.12974249 -0.073932927 -0.062972854 -385.10218 0 1884400 -385.10218 -385.10218 -0.0034411231 -0.0059519507 -0.0032365256 -0.001134893 -385.10218 0 1884500 -385.10218 -385.10218 -0.0014280217 0.0037235937 -0.0046901183 -0.0033175407 -385.10218 0 1884600 -385.10218 -385.10218 -0.0021314038 -0.0026266599 -0.0011485214 -0.00261903 -385.10218 0 1884700 -385.10218 -385.10218 -7.2583106e-08 -2.2382966e-07 9.0273523e-08 -8.419318e-08 -385.10218 0 1884800 -385.10218 -385.10218 2.9937518e-09 1.7726518e-08 2.2487342e-08 -3.1232604e-08 -385.10218 0 1884819 -385.10218 -385.10218 -1.038294e-08 -8.4673671e-09 9.3851759e-09 -3.2066628e-08 -385.10218 0 Loop time of 0.962351 on 1 procs for 901 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 = -385.102079123 -385.102177087 -385.102177087 Force two-norm initial, final = 0.291823 2.72415e-11 Force max component initial, final = 0.207916 2.47115e-11 Final line search alpha, max atom move = 1 2.47115e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84323 | 0.84323 | 0.84323 | 0.0 | 87.62 Neigh | 0.0067632 | 0.0067632 | 0.0067632 | 0.0 | 0.70 Comm | 0.026169 | 0.026169 | 0.026169 | 0.0 | 2.72 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.09 Other | | 0.08512 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22502 ave 22502 max 22502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22502 Ave neighs/atom = 193.983 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 : 1884819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884819 -385.08628 -385.08628 83.582931 256.84037 -245.80588 239.7143 -385.08628 0 1884900 -385.08668 -385.08668 0.204798 -2.3517478 1.5588586 1.4072833 -385.08668 0 1885000 -385.08669 -385.08669 0.56201351 0.60001629 0.84288648 0.24313775 -385.08669 0 1885100 -385.08669 -385.08669 -0.12567563 -0.37751894 -0.10331861 0.10381064 -385.08669 0 1885200 -385.08669 -385.08669 -0.041951518 -0.010361217 -0.0045099687 -0.11098337 -385.08669 0 1885300 -385.08669 -385.08669 -0.0062222781 -0.006888654 -0.0089717662 -0.0028064142 -385.08669 0 1885353 -385.08669 -385.08669 0.00010236941 0.00050259933 0.00015205361 -0.00034754471 -385.08669 0 Loop time of 0.559724 on 1 procs for 534 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 = -385.086278819 -385.086688276 -385.086688276 Force two-norm initial, final = 0.335736 5.17816e-07 Force max component initial, final = 0.197931 3.87257e-07 Final line search alpha, max atom move = 1 3.87257e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48257 | 0.48257 | 0.48257 | 0.0 | 86.22 Neigh | 0.012512 | 0.012512 | 0.012512 | 0.0 | 2.24 Comm | 0.015612 | 0.015612 | 0.015612 | 0.0 | 2.79 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.09 Other | | 0.04842 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1885353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885353 -385.05361 -385.05361 165.5686 221.70567 -211.75312 486.75325 -385.05361 0 1885400 -385.05498 -385.05498 -17.197816 -18.202438 -27.317893 -6.0731158 -385.05498 0 1885500 -385.05504 -385.05504 2.7597615 -2.6028183 7.0364493 3.8456535 -385.05504 0 1885600 -385.05504 -385.05504 -0.20142479 -0.28871865 -0.1361501 -0.17940564 -385.05504 0 1885700 -385.05504 -385.05504 -0.8796499 -2.4490187 1.5355022 -1.7254332 -385.05504 0 1885800 -385.05504 -385.05504 0.13031923 0.23511635 0.055591932 0.10024942 -385.05504 0 1885900 -385.05504 -385.05504 0.12315549 -0.11024217 0.31604316 0.16366549 -385.05504 0 1886000 -385.05504 -385.05504 0.062984679 0.01524718 0.10078072 0.072926135 -385.05504 0 1886100 -385.05504 -385.05504 0.00080535359 -0.011422498 0.063820537 -0.049981978 -385.05504 0 1886200 -385.05504 -385.05504 -0.00039812232 0.00021032382 -0.00013165807 -0.0012730327 -385.05504 0 1886300 -385.05504 -385.05504 6.7830088e-05 4.0033712e-05 -0.00039104917 0.00055450572 -385.05504 0 1886400 -385.05504 -385.05504 5.6284841e-06 -2.0988386e-05 6.925999e-05 -3.1386152e-05 -385.05504 0 1886487 -385.05504 -385.05504 2.1536381e-08 3.1170331e-08 7.840035e-08 -4.4961539e-08 -385.05504 0 Loop time of 1.18554 on 1 procs for 1134 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 = -385.053606149 -385.055040064 -385.055040064 Force two-norm initial, final = 0.459122 7.79872e-11 Force max component initial, final = 0.375142 6.04526e-11 Final line search alpha, max atom move = 1 6.04526e-11 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0099 | 1.0099 | 1.0099 | 0.0 | 85.18 Neigh | 0.039072 | 0.039072 | 0.039072 | 0.0 | 3.30 Comm | 0.034609 | 0.034609 | 0.034609 | 0.0 | 2.92 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0010853 | 0.0010853 | 0.0010853 | 0.0 | 0.09 Other | | 0.1007 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1886487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886487 -385.00637 -385.00637 240.88482 172.65158 -164.88774 714.89063 -385.00637 0 1886500 -385.0087 -385.0087 -97.269683 -208.89777 -62.649455 -20.261825 -385.0087 0 1886600 -385.00929 -385.00929 -6.5483089 -1.6551874 -2.9384805 -15.051259 -385.00929 0 1886700 -385.00929 -385.00929 2.6194496 2.2302895 4.7203406 0.90771859 -385.00929 0 1886800 -385.00929 -385.00929 0.2624817 0.051515792 0.69997749 0.035951806 -385.00929 0 1886900 -385.00929 -385.00929 0.025478673 0.013607302 0.020813849 0.042014869 -385.00929 0 1886967 -385.00929 -385.00929 -0.0043224034 -0.011418854 -0.0037850985 0.0022367423 -385.00929 0 Loop time of 0.521574 on 1 procs for 480 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 = -385.006370201 -385.009293635 -385.009293635 Force two-norm initial, final = 0.607176 1.07102e-05 Force max component initial, final = 0.551071 8.80472e-06 Final line search alpha, max atom move = 1 8.80472e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43429 | 0.43429 | 0.43429 | 0.0 | 83.26 Neigh | 0.027549 | 0.027549 | 0.027549 | 0.0 | 5.28 Comm | 0.015345 | 0.015345 | 0.015345 | 0.0 | 2.94 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.09 Other | | 0.04382 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 1886967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886967 -384.94901 -384.94901 285.74452 107.70436 -116.08487 865.61407 -384.94901 0 1887000 -384.95295 -384.95295 -59.991886 -92.147055 -60.698876 -27.129727 -384.95295 0 1887100 -384.95324 -384.95324 2.9212121 3.9374706 -0.54247604 5.3686417 -384.95324 0 1887200 -384.95324 -384.95324 0.16923268 -0.7908525 0.38327421 0.91527634 -384.95324 0 1887300 -384.95324 -384.95324 0.63902165 0.83004227 -0.362568 1.4495907 -384.95324 0 1887400 -384.95324 -384.95324 -0.14270484 -0.14629218 -0.15327678 -0.12854555 -384.95324 0 1887500 -384.95324 -384.95324 -0.0010577034 -0.0035109097 -0.0039256567 0.0042634564 -384.95324 0 1887523 -384.95324 -384.95324 -0.009752041 -0.0073559675 -0.011093548 -0.010806608 -384.95324 0 Loop time of 0.599827 on 1 procs for 556 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 = -384.949010492 -384.953244571 -384.953244571 Force two-norm initial, final = 0.712818 1.49656e-05 Force max component initial, final = 0.667432 8.55762e-06 Final line search alpha, max atom move = 1 8.55762e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50126 | 0.50126 | 0.50126 | 0.0 | 83.57 Neigh | 0.028875 | 0.028875 | 0.028875 | 0.0 | 4.81 Comm | 0.0178 | 0.0178 | 0.0178 | 0.0 | 2.97 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.09 Other | | 0.05125 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 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 : 1887523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887523 -384.88584 -384.88584 300.34028 37.040917 -69.353753 933.33368 -384.88584 0 1887600 -384.89073 -384.89073 1.0180833 -14.428119 -22.631308 40.113677 -384.89073 0 1887700 -384.89081 -384.89081 0.15883339 0.55329412 0.70227094 -0.77906488 -384.89081 0 1887800 -384.89082 -384.89082 -0.53232522 2.6012566 -1.9894331 -2.2087991 -384.89082 0 1887900 -384.89082 -384.89082 0.16149477 0.45836133 0.11253676 -0.086413796 -384.89082 0 1888000 -384.89082 -384.89082 0.042219743 0.0008902792 0.079191725 0.046577226 -384.89082 0 1888090 -384.89082 -384.89082 0.047566022 -0.0019251849 0.12024133 0.024381923 -384.89082 0 Loop time of 0.697848 on 1 procs for 567 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 = -384.885835483 -384.890817416 -384.890817416 Force two-norm initial, final = 0.762697 9.82604e-05 Force max component initial, final = 0.71987 9.27769e-05 Final line search alpha, max atom move = 1 9.27769e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5565 | 0.5565 | 0.5565 | 0.0 | 79.74 Neigh | 0.061047 | 0.061047 | 0.061047 | 0.0 | 8.75 Comm | 0.021872 | 0.021872 | 0.021872 | 0.0 | 3.13 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.08 Other | | 0.05773 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 122 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1888090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888090 -384.82026 -384.82026 298.38315 -22.354493 -27.109418 944.61337 -384.82026 0 1888100 -384.82461 -384.82461 -61.975005 -95.051502 -63.002675 -27.870837 -384.82461 0 1888200 -384.8254 -384.8254 1.0737738 4.8902537 -0.85065888 -0.81827339 -384.8254 0 1888300 -384.82542 -384.82542 -0.34384902 0.27347765 -1.1904205 -0.11460416 -384.82542 0 1888400 -384.82542 -384.82542 -0.29679639 0.5369099 0.30412624 -1.7314253 -384.82542 0 1888500 -384.82542 -384.82542 0.0017640994 0.0017863067 -0.00046175134 0.0039677429 -384.82542 0 1888600 -384.82542 -384.82542 -1.8047701e-05 1.5819996e-05 -0.00011022902 4.026592e-05 -384.82542 0 1888700 -384.82542 -384.82542 -2.924289e-05 -6.0314489e-05 -2.4936767e-05 -2.4774136e-06 -384.82542 0 1888800 -384.82542 -384.82542 -7.9698712e-07 -6.652597e-08 4.4676639e-07 -2.7712018e-06 -384.82542 0 1888900 -384.82542 -384.82542 4.4750022e-10 -4.1060357e-09 -2.2161954e-09 7.6647318e-09 -384.82542 0 1888904 -384.82542 -384.82542 -1.8698288e-10 -9.7027334e-09 -2.8535587e-09 1.1995344e-08 -384.82542 0 Loop time of 0.931147 on 1 procs for 814 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 = -384.820259762 -384.825424808 -384.825424808 Force two-norm initial, final = 0.772698 1.49074e-11 Force max component initial, final = 0.728805 9.25271e-12 Final line search alpha, max atom move = 1 9.25271e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76257 | 0.76257 | 0.76257 | 0.0 | 81.90 Neigh | 0.061504 | 0.061504 | 0.061504 | 0.0 | 6.61 Comm | 0.028346 | 0.028346 | 0.028346 | 0.0 | 3.04 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.09 Other | | 0.07771 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1888904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888904 -384.75531 -384.75531 298.73609 -52.954279 9.8974643 939.26508 -384.75531 0 1889000 -384.76037 -384.76037 -29.650312 -39.611553 -12.255463 -37.083921 -384.76037 0 1889100 -384.76039 -384.76039 -0.2325362 -1.5110617 1.2003265 -0.38687333 -384.76039 0 1889200 -384.76039 -384.76039 -0.2921006 -0.60836219 -0.24184321 -0.026096385 -384.76039 0 1889300 -384.76039 -384.76039 -0.04512444 -0.0034461644 0.027212283 -0.15913944 -384.76039 0 1889400 -384.76039 -384.76039 0.0060783221 -0.02489558 -0.009645255 0.052775801 -384.76039 0 1889500 -384.76039 -384.76039 -0.0024504241 -0.0035756323 -0.00078848078 -0.0029871591 -384.76039 0 1889528 -384.76039 -384.76039 -0.0017803275 -0.002050129 -0.0014212362 -0.0018696174 -384.76039 0 Loop time of 0.70371 on 1 procs for 624 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 = -384.755306038 -384.760387217 -384.760387217 Force two-norm initial, final = 0.769224 2.41025e-06 Force max component initial, final = 0.724912 1.58317e-06 Final line search alpha, max atom move = 1 1.58317e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59021 | 0.59021 | 0.59021 | 0.0 | 83.87 Neigh | 0.031113 | 0.031113 | 0.031113 | 0.0 | 4.42 Comm | 0.021568 | 0.021568 | 0.021568 | 0.0 | 3.06 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.09 Other | | 0.06009 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 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 : 1889528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889528 -384.69427 -384.69427 301.01298 -58.132971 35.418648 925.75327 -384.69427 0 1889600 -384.69887 -384.69887 -5.1773508 2.5535344 2.8525834 -20.93817 -384.69887 0 1889700 -384.69896 -384.69896 -12.67686 -7.8044563 -6.8713623 -23.354763 -384.69896 0 1889800 -384.69897 -384.69897 -4.1403851 -2.2177256 -2.000889 -8.2025408 -384.69897 0 1889900 -384.69897 -384.69897 -0.96925221 -2.2046829 0.38490381 -1.0879776 -384.69897 0 1890000 -384.69897 -384.69897 0.72514288 0.12674229 0.51024301 1.5384433 -384.69897 0 1890100 -384.69897 -384.69897 0.19587821 0.057287053 0.47321669 0.057130895 -384.69897 0 1890200 -384.69897 -384.69897 0.086620015 0.1860905 0.088345386 -0.014575843 -384.69897 0 1890300 -384.69897 -384.69897 0.00043993249 0.003553446 -0.0012751261 -0.00095852243 -384.69897 0 1890400 -384.69897 -384.69897 3.1874693e-05 -5.9092299e-06 8.3348931e-05 1.8184378e-05 -384.69897 0 1890500 -384.69897 -384.69897 -7.1836784e-08 1.3364287e-07 -1.051133e-07 -2.4403992e-07 -384.69897 0 1890599 -384.69897 -384.69897 -1.3958559e-08 7.4052048e-09 -2.4565233e-08 -2.4715647e-08 -384.69897 0 Loop time of 1.25884 on 1 procs for 1071 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 = -384.694267952 -384.698969799 -384.698969799 Force two-norm initial, final = 0.756814 2.95269e-11 Force max component initial, final = 0.714728 1.90788e-11 Final line search alpha, max atom move = 1 1.90788e-11 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99652 | 0.99652 | 0.99652 | 0.0 | 79.16 Neigh | 0.11952 | 0.11952 | 0.11952 | 0.0 | 9.49 Comm | 0.039801 | 0.039801 | 0.039801 | 0.0 | 3.16 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.02 Modify | 0.001101 | 0.001101 | 0.001101 | 0.0 | 0.09 Other | | 0.1016 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 238 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1890599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890599 -384.63962 -384.63962 283.47186 -65.443721 38.657143 877.20215 -384.63962 0 1890600 -384.63984 -384.63984 -308.56354 -418.40835 -364.39227 -142.88999 -384.63984 0 1890700 -384.64363 -384.64363 -23.093882 -29.774133 -39.239205 -0.26830712 -384.64363 0 1890800 -384.64366 -384.64366 -5.4338965 -8.9275234 -8.2846662 0.91050003 -384.64366 0 1890900 -384.64366 -384.64366 -2.8332514 -4.0706441 -3.8824371 -0.54667299 -384.64366 0 1891000 -384.64366 -384.64366 0.70467542 0.70108945 0.71040775 0.70252906 -384.64366 0 1891100 -384.64366 -384.64366 0.17357561 0.19761924 0.46263763 -0.13953004 -384.64366 0 1891200 -384.64366 -384.64366 -0.040521912 -0.093570453 -0.041767006 0.013771722 -384.64366 0 1891300 -384.64366 -384.64366 0.020608642 0.012807062 -0.015394384 0.064413247 -384.64366 0 1891400 -384.64366 -384.64366 0.00015362023 0.00010279967 0.00025013774 0.00010792327 -384.64366 0 1891500 -384.64366 -384.64366 6.0263581e-06 8.6100984e-06 2.82426e-06 6.6447157e-06 -384.64366 0 1891600 -384.64366 -384.64366 -1.5857553e-07 -2.1044286e-07 -5.4113184e-08 -2.1117054e-07 -384.64366 0 1891651 -384.64366 -384.64366 -8.4398884e-09 7.3137018e-09 -2.2060378e-09 -3.0427329e-08 -384.64366 0 Loop time of 1.16719 on 1 procs for 1052 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.639621863 -384.643661367 -384.643661367 Force two-norm initial, final = 0.715703 2.43403e-11 Force max component initial, final = 0.677481 2.34966e-11 Final line search alpha, max atom move = 1 2.34966e-11 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96262 | 0.96262 | 0.96262 | 0.0 | 82.47 Neigh | 0.068987 | 0.068987 | 0.068987 | 0.0 | 5.91 Comm | 0.035018 | 0.035018 | 0.035018 | 0.0 | 3.00 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.08 Other | | 0.09939 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 142 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1891651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891651 -384.59232 -384.59232 245.43004 -78.349011 28.40442 786.2347 -384.59232 0 1891700 -384.59537 -384.59537 -40.719396 -43.520362 -38.396248 -40.241579 -384.59537 0 1891800 -384.59546 -384.59546 3.1961373 4.953436 5.5300703 -0.89509424 -384.59546 0 1891900 -384.59546 -384.59546 3.9822433 5.4992121 5.801973 0.64554463 -384.59546 0 1892000 -384.59546 -384.59546 -4.7344926 -4.9803234 -4.2267934 -4.9963609 -384.59546 0 1892100 -384.59546 -384.59546 -0.037329675 -0.25694074 -0.53858591 0.68353763 -384.59546 0 1892200 -384.59546 -384.59546 -0.1884664 -0.19759692 0.019399237 -0.38720151 -384.59546 0 1892300 -384.59546 -384.59546 0.14577913 0.20838536 0.085301773 0.14365024 -384.59546 0 1892400 -384.59546 -384.59546 -0.0032978057 0.079941804 0.049014673 -0.13884989 -384.59546 0 1892500 -384.59546 -384.59546 -0.0014001216 -0.0015832414 -0.0016658188 -0.0009513047 -384.59546 0 1892600 -384.59546 -384.59546 0.00024102467 7.15173e-05 -0.00011772704 0.00076928376 -384.59546 0 1892700 -384.59546 -384.59546 4.5192471e-05 5.2913844e-05 6.3084884e-05 1.9578684e-05 -384.59546 0 1892800 -384.59546 -384.59546 -1.671153e-08 -1.9447571e-08 -1.5270035e-08 -1.5416985e-08 -384.59546 0 1892803 -384.59546 -384.59546 2.0282128e-08 1.3115725e-08 3.0497286e-08 1.7233373e-08 -384.59546 0 Loop time of 1.1734 on 1 procs for 1152 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 = -384.592320142 -384.595462338 -384.595462338 Force two-norm initial, final = 0.641246 3.20567e-11 Force max component initial, final = 0.607429 2.35678e-11 Final line search alpha, max atom move = 1 2.35678e-11 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98912 | 0.98912 | 0.98912 | 0.0 | 84.30 Neigh | 0.052043 | 0.052043 | 0.052043 | 0.0 | 4.44 Comm | 0.034584 | 0.034584 | 0.034584 | 0.0 | 2.95 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.09 Other | | 0.09637 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1892803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892803 -384.55206 -384.55206 191.46554 -90.088897 8.0726774 656.41284 -384.55206 0 1892900 -384.55419 -384.55419 16.462091 6.3216491 6.2052743 36.859348 -384.55419 0 1893000 -384.55421 -384.55421 3.5302952 -0.61434343 -0.79269261 11.997922 -384.55421 0 1893100 -384.55421 -384.55421 0.86227007 -0.22006351 -0.2502261 3.0570998 -384.55421 0 1893200 -384.55421 -384.55421 0.63738996 0.27703398 0.93364641 0.7014895 -384.55421 0 1893300 -384.55421 -384.55421 -0.015271501 -0.133521 0.1049323 -0.017225803 -384.55421 0 1893400 -384.55421 -384.55421 0.0030195205 -0.082438824 0.099200971 -0.0077035853 -384.55421 0 1893500 -384.55421 -384.55421 -0.00039759373 -0.00019826799 0.0029938945 -0.0039884077 -384.55421 0 1893600 -384.55421 -384.55421 -1.8400037e-05 -2.2239121e-05 -2.4458521e-05 -8.5024698e-06 -384.55421 0 1893700 -384.55421 -384.55421 6.5401973e-08 8.8154547e-08 6.0078728e-08 4.7972643e-08 -384.55421 0 1893703 -384.55421 -384.55421 -5.6065619e-08 -8.674414e-08 -4.4395405e-08 -3.7057313e-08 -384.55421 0 Loop time of 0.942614 on 1 procs for 900 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 = -384.552057377 -384.554209525 -384.554209525 Force two-norm initial, final = 0.53724 8.16627e-11 Force max component initial, final = 0.507285 6.70615e-11 Final line search alpha, max atom move = 1 6.70615e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75473 | 0.75473 | 0.75473 | 0.0 | 80.07 Neigh | 0.084193 | 0.084193 | 0.084193 | 0.0 | 8.93 Comm | 0.030034 | 0.030034 | 0.030034 | 0.0 | 3.19 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.08 Other | | 0.07272 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 178 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1893703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893703 -384.51816 -384.51816 146.73587 -77.265612 -3.4912378 520.96446 -384.51816 0 1893800 -384.51956 -384.51956 1.415819 -0.46326133 1.2247686 3.4859497 -384.51956 0 1893900 -384.51956 -384.51956 4.034622 5.868884 6.1258681 0.10911387 -384.51956 0 1894000 -384.51956 -384.51956 1.7389437 2.4876321 2.6425444 0.08665446 -384.51956 0 1894100 -384.51956 -384.51956 -0.40876879 -0.34758233 -0.3263728 -0.55235124 -384.51956 0 1894200 -384.51956 -384.51956 -0.15513401 -0.088298777 -0.19772183 -0.17938142 -384.51956 0 1894300 -384.51956 -384.51956 -0.062434274 -0.13322379 0.013592528 -0.067671555 -384.51956 0 1894400 -384.51956 -384.51956 -0.16411677 -0.0053423428 -0.28942653 -0.19758145 -384.51956 0 1894500 -384.51956 -384.51956 -0.0060194531 -0.0095026358 0.0056721423 -0.014227866 -384.51956 0 1894600 -384.51956 -384.51956 0.011744807 0.019695157 0.009000535 0.0065387283 -384.51956 0 1894700 -384.51956 -384.51956 -5.1659803e-06 -0.0014308269 -0.0021516205 0.0035669494 -384.51956 0 1894800 -384.51956 -384.51956 0.00044349638 0.00045455449 0.00047799379 0.00039794085 -384.51956 0 1894859 -384.51956 -384.51956 -3.7925095e-06 -9.6864807e-07 -1.6144712e-06 -8.7944093e-06 -384.51956 0 Loop time of 1.19156 on 1 procs for 1156 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 = -384.51816101 -384.519562863 -384.519562863 Force two-norm initial, final = 0.427328 7.00744e-09 Force max component initial, final = 0.402698 6.79742e-09 Final line search alpha, max atom move = 1 6.79742e-09 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0191 | 1.0191 | 1.0191 | 0.0 | 85.52 Neigh | 0.034549 | 0.034549 | 0.034549 | 0.0 | 2.90 Comm | 0.034165 | 0.034165 | 0.034165 | 0.0 | 2.87 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.09 Other | | 0.1025 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1894859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894859 -384.49097 -384.49097 111.95026 -51.305219 -7.2318681 394.38787 -384.49097 0 1894900 -384.49175 -384.49175 -3.923298 1.7265173 -0.68426299 -12.812148 -384.49175 0 1895000 -384.49178 -384.49178 -2.9712352 -0.25106425 -0.57465185 -8.0879895 -384.49178 0 1895100 -384.49178 -384.49178 -0.58260048 0.049165772 -0.062007176 -1.73496 -384.49178 0 1895200 -384.49178 -384.49178 -0.57557968 -0.33873001 -0.50269681 -0.88531223 -384.49178 0 1895300 -384.49178 -384.49178 0.029838899 0.048083703 0.016969818 0.024463177 -384.49178 0 1895400 -384.49178 -384.49178 -0.014268418 -0.0070590798 -0.02029958 -0.015446595 -384.49178 0 1895500 -384.49178 -384.49178 -0.00014652159 0.00034382489 -0.00020469296 -0.0005786967 -384.49178 0 1895600 -384.49178 -384.49178 1.0154569e-07 1.2660142e-07 8.7264955e-08 9.07707e-08 -384.49178 0 1895632 -384.49178 -384.49178 -1.7225003e-07 -1.3336711e-07 -2.0878613e-07 -1.7459685e-07 -384.49178 0 Loop time of 0.963274 on 1 procs for 773 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 = -384.490967048 -384.491783066 -384.491783066 Force two-norm initial, final = 0.323234 2.44436e-10 Force max component initial, final = 0.304916 1.61444e-10 Final line search alpha, max atom move = 1 1.61444e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84808 | 0.84808 | 0.84808 | 0.0 | 88.04 Neigh | 0.025558 | 0.025558 | 0.025558 | 0.0 | 2.65 Comm | 0.022806 | 0.022806 | 0.022806 | 0.0 | 2.37 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.07 Other | | 0.06599 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 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 : 1895632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895632 -384.47134 -384.47134 75.687393 -30.176157 -6.7545519 263.99289 -384.47134 0 1895700 -384.47171 -384.47171 -7.5999971 0.41457665 -0.10006373 -23.114504 -384.47171 0 1895800 -384.47172 -384.47172 -2.6295187 0.15710784 0.089338146 -8.135002 -384.47172 0 1895900 -384.47172 -384.47172 -0.93076551 -0.13995195 -0.079854642 -2.5724899 -384.47172 0 1896000 -384.47172 -384.47172 -0.061282268 0.0095974305 -0.26980574 0.076361501 -384.47172 0 1896100 -384.47172 -384.47172 0.01113572 0.027975644 0.065790309 -0.060358794 -384.47172 0 1896200 -384.47172 -384.47172 0.0031768486 -0.0010404392 0.0042868516 0.0062841334 -384.47172 0 1896300 -384.47172 -384.47172 0.00016060281 0.00013409559 0.00016338009 0.00018433273 -384.47172 0 1896320 -384.47172 -384.47172 5.2422009e-05 1.5759687e-05 3.8265476e-05 0.00010324087 -384.47172 0 Loop time of 0.739876 on 1 procs for 688 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 = -384.471342013 -384.47171784 -384.47171784 Force two-norm initial, final = 0.216269 1.2423e-07 Force max component initial, final = 0.204134 7.98283e-08 Final line search alpha, max atom move = 1 7.98283e-08 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59427 | 0.59427 | 0.59427 | 0.0 | 80.32 Neigh | 0.062847 | 0.062847 | 0.062847 | 0.0 | 8.49 Comm | 0.022887 | 0.022887 | 0.022887 | 0.0 | 3.09 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.08 Other | | 0.05914 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 130 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1896320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896320 -384.46034 -384.46034 41.425591 -11.855287 -7.6094749 143.74153 -384.46034 0 1896400 -384.46045 -384.46045 -4.3547349 -6.9600366 -9.6302158 3.5260477 -384.46045 0 1896500 -384.46046 -384.46046 -0.64466338 -0.80038248 -1.5968709 0.46326326 -384.46046 0 1896600 -384.46046 -384.46046 -0.08606688 0.076657411 -0.15311122 -0.18174683 -384.46046 0 1896700 -384.46046 -384.46046 0.0013778323 0.00038536596 0.0047812228 -0.0010330918 -384.46046 0 1896800 -384.46046 -384.46046 0.0051640201 0.003922506 0.0077601658 0.0038093886 -384.46046 0 1896900 -384.46046 -384.46046 3.3164882e-05 2.2279813e-05 4.8504094e-05 2.8710741e-05 -384.46046 0 1897000 -384.46046 -384.46046 3.8149603e-09 9.542524e-08 1.1201583e-07 -1.9599619e-07 -384.46046 0 1897100 -384.46046 -384.46046 4.2883965e-10 1.9149931e-09 3.6151428e-09 -4.2436169e-09 -384.46046 0 1897158 -384.46046 -384.46046 -2.356757e-08 -2.2050417e-08 -2.6820917e-08 -2.1831377e-08 -384.46046 0 Loop time of 0.911408 on 1 procs for 838 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 = -384.460342025 -384.460455222 -384.460455222 Force two-norm initial, final = 0.117567 3.24077e-11 Force max component initial, final = 0.111159 2.07425e-11 Final line search alpha, max atom move = 1 2.07425e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79652 | 0.79652 | 0.79652 | 0.0 | 87.39 Neigh | 0.014971 | 0.014971 | 0.014971 | 0.0 | 1.64 Comm | 0.024443 | 0.024443 | 0.024443 | 0.0 | 2.68 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.09 Other | | 0.07449 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 1897158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897158 -384.45876 -384.45876 7.0630679 11.701214 -14.256917 23.744907 -384.45876 0 1897200 -384.45877 -384.45877 -0.073982922 -0.20412254 -0.25911107 0.24128485 -384.45877 0 1897300 -384.45877 -384.45877 -0.16893916 -0.58436958 1.9707504 -1.8931984 -384.45877 0 1897400 -384.45877 -384.45877 -0.032191182 -0.010613366 0.00030336523 -0.086263546 -384.45877 0 1897500 -384.45877 -384.45877 -0.054032897 -0.038664501 -0.041564028 -0.081870162 -384.45877 0 1897600 -384.45877 -384.45877 -0.0046610178 -0.0095661719 -0.0014543192 -0.0029625624 -384.45877 0 1897663 -384.45877 -384.45877 7.7111195e-05 -3.2524761e-05 -4.7250912e-05 0.00031110926 -384.45877 0 Loop time of 0.518135 on 1 procs for 505 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 = -384.458759815 -384.458768485 -384.458768485 Force two-norm initial, final = 0.0253855 2.45656e-07 Force max component initial, final = 0.0183634 2.40599e-07 Final line search alpha, max atom move = 1 2.40599e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45563 | 0.45563 | 0.45563 | 0.0 | 87.94 Neigh | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.16 Comm | 0.014404 | 0.014404 | 0.014404 | 0.0 | 2.78 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.10 Other | | 0.04667 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 1897663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897663 -384.46666 -384.46666 -29.563789 35.164517 -19.686461 -104.16942 -384.46666 0 1897700 -384.46672 -384.46672 -5.9421925 -4.391916 -3.141199 -10.293463 -384.46672 0 1897800 -384.46673 -384.46673 -1.9334078 -0.22331006 -0.072388826 -5.5045245 -384.46673 0 1897900 -384.46673 -384.46673 1.8373736 2.0869607 1.2798647 2.1452955 -384.46673 0 1898000 -384.46673 -384.46673 -0.084595913 -0.1307562 -0.13127865 0.0082471174 -384.46673 0 1898100 -384.46673 -384.46673 0.0040406673 0.0035323536 0.0054236922 0.003165956 -384.46673 0 1898200 -384.46673 -384.46673 -3.4879778e-05 3.1940183e-05 -0.00019227563 5.5696112e-05 -384.46673 0 1898300 -384.46673 -384.46673 7.5479805e-07 1.1955204e-06 1.1980659e-05 -1.0911785e-05 -384.46673 0 1898400 -384.46673 -384.46673 -4.5166731e-09 -2.6965928e-07 1.1973408e-07 1.3637518e-07 -384.46673 0 1898456 -384.46673 -384.46673 4.0679442e-08 3.5842825e-08 1.5524959e-08 7.0670542e-08 -384.46673 0 Loop time of 0.81213 on 1 procs for 793 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 = -384.466663512 -384.466727751 -384.466727751 Force two-norm initial, final = 0.0906495 6.29133e-11 Force max component initial, final = 0.0805614 5.46552e-11 Final line search alpha, max atom move = 1 5.46552e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70153 | 0.70153 | 0.70153 | 0.0 | 86.38 Neigh | 0.015858 | 0.015858 | 0.015858 | 0.0 | 1.95 Comm | 0.023217 | 0.023217 | 0.023217 | 0.0 | 2.86 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.09 Other | | 0.07062 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 1898456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898456 -384.48343 -384.48343 -73.001194 39.863671 -22.974044 -235.89321 -384.48343 0 1898500 -384.48371 -384.48371 4.496042 -8.337638 -1.8704777 23.696242 -384.48371 0 1898600 -384.48372 -384.48372 3.9831355 -1.1767196 -0.53258504 13.658711 -384.48372 0 1898700 -384.48372 -384.48372 0.91483786 -0.075251593 0.16483869 2.6549265 -384.48372 0 1898800 -384.48372 -384.48372 -0.45903443 -0.52096924 -0.448912 -0.40722205 -384.48372 0 1898900 -384.48372 -384.48372 -0.028432387 -0.18721381 0.0097821069 0.092134541 -384.48372 0 1898951 -384.48372 -384.48372 0.012070152 -0.020547566 0.050000678 0.0067573456 -384.48372 0 Loop time of 0.54437 on 1 procs for 495 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 = -384.483428079 -384.483721048 -384.483721048 Force two-norm initial, final = 0.194553 5.22208e-05 Force max component initial, final = 0.182426 3.86654e-05 Final line search alpha, max atom move = 1 3.86654e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4491 | 0.4491 | 0.4491 | 0.0 | 82.50 Neigh | 0.031909 | 0.031909 | 0.031909 | 0.0 | 5.86 Comm | 0.016704 | 0.016704 | 0.016704 | 0.0 | 3.07 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.09 Other | | 0.04609 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 64 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 : 1898951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898951 -384.50812 -384.50812 -118.43385 40.029471 -21.389602 -373.94143 -384.50812 0 1899000 -384.50881 -384.50881 8.4692176 -1.4247746 21.757071 5.0753562 -384.50881 0 1899100 -384.50884 -384.50884 6.8516304 10.751753 11.234351 -1.4312127 -384.50884 0 1899200 -384.50885 -384.50885 3.6113323 4.9367329 5.1111361 0.7861279 -384.50885 0 1899300 -384.50885 -384.50885 0.49450923 0.89692805 0.9952536 -0.40865396 -384.50885 0 1899400 -384.50885 -384.50885 0.43359461 0.486604 0.716199 0.097980843 -384.50885 0 1899500 -384.50885 -384.50885 0.21193395 -0.080202386 0.32660552 0.38939872 -384.50885 0 1899600 -384.50885 -384.50885 0.28454186 0.42944305 -0.08336583 0.50754837 -384.50885 0 1899700 -384.50885 -384.50885 -0.12765463 -0.11453788 -0.097143432 -0.17128257 -384.50885 0 1899800 -384.50885 -384.50885 0.028923043 0.037905072 -0.0054381608 0.054302218 -384.50885 0 1899900 -384.50885 -384.50885 -0.0014424363 -0.006378275 0.01587971 -0.013828744 -384.50885 0 1900000 -384.50885 -384.50885 -0.0013735617 0.0025258538 -0.0065795978 -6.6941113e-05 -384.50885 0 1900100 -384.50885 -384.50885 0.0010234368 0.00030256416 0.00029742863 0.0024703177 -384.50885 0 1900200 -384.50885 -384.50885 -3.7181944e-06 -1.5780404e-07 -5.7034921e-06 -5.2932869e-06 -384.50885 0 1900300 -384.50885 -384.50885 -3.1774632e-07 -3.2095342e-07 -3.5717378e-07 -2.7511176e-07 -384.50885 0 1900347 -384.50885 -384.50885 -1.6805543e-08 -2.2148869e-08 -2.0421242e-08 -7.8465173e-09 -384.50885 0 Loop time of 1.48833 on 1 procs for 1396 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 = -384.508119888 -384.50884805 -384.50884805 Force two-norm initial, final = 0.30408 2.90194e-11 Force max component initial, final = 0.289162 1.71235e-11 Final line search alpha, max atom move = 1 1.71235e-11 Iterations, force evaluations = 1396 2792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2634 | 1.2634 | 1.2634 | 0.0 | 84.89 Neigh | 0.049208 | 0.049208 | 0.049208 | 0.0 | 3.31 Comm | 0.043924 | 0.043924 | 0.043924 | 0.0 | 2.95 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.02 Modify | 0.001406 | 0.001406 | 0.001406 | 0.0 | 0.09 Other | | 0.1301 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1900347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900347 -384.54018 -384.54018 -154.65572 56.561145 -14.975828 -505.55248 -384.54018 0 1900400 -384.54145 -384.54145 -17.819058 -17.11191 -48.001035 11.655769 -384.54145 0 1900500 -384.5415 -384.5415 -11.841912 -15.703506 -17.108896 -2.713335 -384.5415 0 1900600 -384.54151 -384.54151 -5.0518526 -6.410527 -6.8888531 -1.8561778 -384.54151 0 1900700 -384.54151 -384.54151 1.33162 0.060912025 0.92874967 3.0051982 -384.54151 0 1900800 -384.54151 -384.54151 0.35539979 0.69487521 -0.21390208 0.58522624 -384.54151 0 1900900 -384.54151 -384.54151 0.045658617 0.070100355 -0.0030015382 0.069877036 -384.54151 0 1901000 -384.54151 -384.54151 0.1039875 -0.012371913 0.11753528 0.20679912 -384.54151 0 1901100 -384.54151 -384.54151 0.0031331455 0.054621913 -0.054658772 0.0094362958 -384.54151 0 1901200 -384.54151 -384.54151 -5.4592918e-05 -0.00011302016 -0.0001803064 0.00012954781 -384.54151 0 1901300 -384.54151 -384.54151 -4.0944044e-06 -1.8649282e-05 4.891264e-06 1.4748051e-06 -384.54151 0 1901400 -384.54151 -384.54151 -9.4282988e-08 -1.2010458e-07 -9.5431612e-08 -6.7312769e-08 -384.54151 0 1901472 -384.54151 -384.54151 1.0306691e-07 1.0019594e-07 1.00827e-07 1.081778e-07 -384.54151 0 Loop time of 1.22689 on 1 procs for 1125 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 = -384.540178676 -384.541508122 -384.541508122 Force two-norm initial, final = 0.410061 1.40811e-10 Force max component initial, final = 0.390872 8.36446e-11 Final line search alpha, max atom move = 1 8.36446e-11 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9755 | 0.9755 | 0.9755 | 0.0 | 79.51 Neigh | 0.11068 | 0.11068 | 0.11068 | 0.0 | 9.02 Comm | 0.039486 | 0.039486 | 0.039486 | 0.0 | 3.22 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.0011122 | 0.0011122 | 0.0011122 | 0.0 | 0.09 Other | | 0.0999 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 230 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1901472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901472 -384.57963 -384.57963 -194.67144 69.347979 -18.331112 -635.0312 -384.57963 0 1901500 -384.58149 -384.58149 -47.852348 5.7719218 3.2527827 -152.58175 -384.58149 0 1901600 -384.58167 -384.58167 10.96609 5.2284639 5.1904123 22.479394 -384.58167 0 1901700 -384.58168 -384.58168 2.445839 -0.46364628 -1.0371374 8.8383008 -384.58168 0 1901800 -384.58168 -384.58168 0.76529593 0.84899684 0.80717506 0.6397159 -384.58168 0 1901900 -384.58168 -384.58168 -0.74144268 -0.54925798 -0.9624607 -0.71260935 -384.58168 0 1902000 -384.58168 -384.58168 -0.25965625 0.00095724791 -0.42984444 -0.35008156 -384.58168 0 1902042 -384.58168 -384.58168 -0.056636498 -0.066149387 -0.0013479392 -0.10241217 -384.58168 0 Loop time of 0.612415 on 1 procs for 570 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 = -384.579630864 -384.581677073 -384.581677073 Force two-norm initial, final = 0.514395 0.000106773 Force max component initial, final = 0.490872 7.9173e-05 Final line search alpha, max atom move = 1 7.9173e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49029 | 0.49029 | 0.49029 | 0.0 | 80.06 Neigh | 0.052093 | 0.052093 | 0.052093 | 0.0 | 8.51 Comm | 0.01946 | 0.01946 | 0.01946 | 0.0 | 3.18 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.09 Other | | 0.04993 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 114 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1902042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902042 -384.6269 -384.6269 -239.96189 62.672368 -30.964852 -751.5932 -384.6269 0 1902100 -384.62969 -384.62969 -57.62567 -73.655096 -39.974754 -59.247161 -384.62969 0 1902200 -384.62982 -384.62982 -16.31066 -24.749827 -25.400025 1.217871 -384.62982 0 1902300 -384.62985 -384.62985 -8.9679671 -12.965352 -13.572862 -0.3656879 -384.62985 0 1902400 -384.62986 -384.62986 1.1410841 1.0762028 1.0992848 1.2477646 -384.62986 0 1902500 -384.62986 -384.62986 -0.29711374 -0.24484437 -0.39487028 -0.25162658 -384.62986 0 1902600 -384.62986 -384.62986 -0.062381553 0.064490438 -0.11553668 -0.13609842 -384.62986 0 1902618 -384.62986 -384.62986 -0.10335257 -0.15706296 -0.011590397 -0.14140435 -384.62986 0 Loop time of 0.730533 on 1 procs for 576 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 = -384.626900581 -384.629857796 -384.629857796 Force two-norm initial, final = 0.608079 0.000176951 Force max component initial, final = 0.580828 0.000121321 Final line search alpha, max atom move = 1 0.000121321 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49424 | 0.49424 | 0.49424 | 0.0 | 67.65 Neigh | 0.15704 | 0.15704 | 0.15704 | 0.0 | 21.50 Comm | 0.027766 | 0.027766 | 0.027766 | 0.0 | 3.80 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.08 Other | | 0.05081 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 335 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1902618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902618 -384.68264 -384.68264 -283.97338 40.318784 -44.256811 -847.9821 -384.68264 0 1902700 -384.68642 -384.68642 27.470158 21.313907 1.5870191 59.509548 -384.68642 0 1902800 -384.6865 -384.6865 -5.3164613 -9.471656 -11.630021 5.1522935 -384.6865 0 1902900 -384.68651 -384.68651 -3.6196262 -5.9777878 -5.989747 1.1086561 -384.68651 0 1903000 -384.68651 -384.68651 -2.7275398 -1.1867299 -2.3269463 -4.6689432 -384.68651 0 1903100 -384.68651 -384.68651 -0.13468963 -0.055846453 -0.16158511 -0.18663734 -384.68651 0 1903200 -384.68651 -384.68651 0.079786116 -0.014836222 0.030889378 0.22330519 -384.68651 0 1903300 -384.68651 -384.68651 0.0054931008 0.009744417 0.0086071806 -0.0018722951 -384.68651 0 1903400 -384.68651 -384.68651 -0.0018476991 -0.0013090205 -0.0012722908 -0.0029617861 -384.68651 0 1903500 -384.68651 -384.68651 -2.9554883e-06 3.1118622e-06 1.9292611e-06 -1.3907588e-05 -384.68651 0 1903600 -384.68651 -384.68651 -3.0615907e-07 3.8507881e-08 7.3096486e-07 -1.68795e-06 -384.68651 0 1903700 -384.68651 -384.68651 2.6186566e-08 3.3488586e-08 3.878842e-08 6.2826937e-09 -384.68651 0 1903720 -384.68651 -384.68651 1.1647239e-09 3.8319679e-09 -2.8482884e-10 -5.2967299e-11 -384.68651 0 Loop time of 1.20462 on 1 procs for 1102 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 = -384.682640254 -384.686514931 -384.686514931 Force two-norm initial, final = 0.686191 4.62527e-12 Force max component initial, final = 0.655109 2.95885e-12 Final line search alpha, max atom move = 1 2.95885e-12 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95435 | 0.95435 | 0.95435 | 0.0 | 79.22 Neigh | 0.1115 | 0.1115 | 0.1115 | 0.0 | 9.26 Comm | 0.038831 | 0.038831 | 0.038831 | 0.0 | 3.22 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 0.09 Other | | 0.09864 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 216 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1903720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903720 -384.74663 -384.74663 -304.94596 26.610039 -40.87014 -900.57779 -384.74663 0 1903800 -384.75112 -384.75112 -24.080758 -67.64159 -10.326672 5.7259874 -384.75112 0 1903900 -384.7512 -384.7512 1.2706059 8.463499 -5.1630959 0.51141444 -384.7512 0 1904000 -384.75121 -384.75121 -1.4435074 -1.4161058 -1.183041 -1.7313752 -384.75121 0 1904100 -384.75121 -384.75121 0.0071556066 -0.28547401 -0.025048607 0.33198944 -384.75121 0 1904200 -384.75121 -384.75121 0.086880396 0.019936865 0.099074953 0.14162937 -384.75121 0 1904300 -384.75121 -384.75121 0.22727502 -0.14683234 0.11688358 0.71177382 -384.75121 0 1904400 -384.75121 -384.75121 0.037464786 0.08434305 0.081604891 -0.053553583 -384.75121 0 1904500 -384.75121 -384.75121 -0.00033212975 0.0042159137 -0.0015467566 -0.0036655464 -384.75121 0 1904600 -384.75121 -384.75121 2.1544501e-05 0.00047458378 -0.00010198048 -0.0003079698 -384.75121 0 1904700 -384.75121 -384.75121 3.0096974e-07 2.9925287e-06 -4.5955718e-07 -1.6300623e-06 -384.75121 0 1904800 -384.75121 -384.75121 -4.0088488e-09 -2.7404121e-08 6.6355327e-09 8.7420414e-09 -384.75121 0 1904816 -384.75121 -384.75121 -8.2924809e-08 -7.4957346e-08 -9.9837414e-08 -7.3979667e-08 -384.75121 0 Loop time of 1.17507 on 1 procs for 1096 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.746626184 -384.751205701 -384.751205701 Force two-norm initial, final = 0.730251 1.27012e-10 Force max component initial, final = 0.69549 7.70743e-11 Final line search alpha, max atom move = 1 7.70743e-11 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99994 | 0.99994 | 0.99994 | 0.0 | 85.10 Neigh | 0.039085 | 0.039085 | 0.039085 | 0.0 | 3.33 Comm | 0.034216 | 0.034216 | 0.034216 | 0.0 | 2.91 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.09 Other | | 0.1006 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1904816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904816 -384.81698 -384.81698 -306.77001 20.409213 -23.094154 -917.62507 -384.81698 0 1904900 -384.82184 -384.82184 -22.872884 -29.479776 -27.416933 -11.721943 -384.82184 0 1905000 -384.82193 -384.82193 -6.7130887 -13.268936 -13.881754 7.0114239 -384.82193 0 1905100 -384.82194 -384.82194 -3.2129176 -6.0683796 -6.0367662 2.4663932 -384.82194 0 1905200 -384.82194 -384.82194 -0.25976834 0.59694267 0.29138469 -1.6676324 -384.82194 0 1905300 -384.82194 -384.82194 0.89302738 1.4651747 1.185383 0.028524447 -384.82194 0 1905400 -384.82194 -384.82194 0.16144073 0.041854604 0.18963725 0.25283032 -384.82194 0 1905500 -384.82194 -384.82194 0.23963586 0.0054047465 0.32086705 0.39263577 -384.82194 0 1905600 -384.82194 -384.82194 0.033284185 0.14672158 -0.086748145 0.039879121 -384.82194 0 1905700 -384.82194 -384.82194 0.02412174 0.014866398 -0.014147508 0.07164633 -384.82194 0 1905800 -384.82194 -384.82194 -0.016803455 0.067262438 -0.033633042 -0.084039761 -384.82194 0 1905900 -384.82194 -384.82194 0.024554203 0.021784499 0.048109747 0.0037683632 -384.82194 0 1906000 -384.82194 -384.82194 -0.0066846983 -0.0023419864 -0.0031941431 -0.014517965 -384.82194 0 1906100 -384.82194 -384.82194 -9.1438276e-05 -9.6306332e-05 -0.00019715619 1.9147692e-05 -384.82194 0 1906200 -384.82194 -384.82194 5.0631281e-06 3.5710174e-06 -1.1608887e-05 2.3227253e-05 -384.82194 0 1906300 -384.82194 -384.82194 -3.7172285e-08 -1.0587114e-08 1.4760258e-08 -1.1569e-07 -384.82194 0 1906301 -384.82194 -384.82194 2.8418456e-09 -5.7946982e-09 -3.4651015e-09 1.7785336e-08 -384.82194 0 Loop time of 1.62192 on 1 procs for 1485 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 = -384.816982357 -384.821943152 -384.821943152 Force two-norm initial, final = 0.745752 3.84715e-11 Force max component initial, final = 0.70839 1.37325e-11 Final line search alpha, max atom move = 1 1.37325e-11 Iterations, force evaluations = 1485 2970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3047 | 1.3047 | 1.3047 | 0.0 | 80.44 Neigh | 0.12782 | 0.12782 | 0.12782 | 0.0 | 7.88 Comm | 0.051848 | 0.051848 | 0.051848 | 0.0 | 3.20 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.02 Modify | 0.0014436 | 0.0014436 | 0.0014436 | 0.0 | 0.09 Other | | 0.1358 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 Neighbor list builds = 278 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1906301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906301 -384.89037 -384.89037 -282.51869 19.675825 15.233292 -882.4652 -384.89037 0 1906400 -384.89525 -384.89525 7.1842554 7.085672 40.118712 -25.651618 -384.89525 0 1906500 -384.89526 -384.89526 -0.16089165 -1.4643404 -0.67593953 1.6576049 -384.89526 0 1906600 -384.89526 -384.89526 1.2528231 0.029830382 1.9216355 1.8070035 -384.89526 0 1906694 -384.89526 -384.89526 0.053608512 0.047054736 0.036479189 0.077291611 -384.89526 0 Loop time of 0.439881 on 1 procs for 393 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 = -384.890366097 -384.895258753 -384.895258753 Force two-norm initial, final = 0.71987 0.000108872 Force max component initial, final = 0.681002 5.96599e-05 Final line search alpha, max atom move = 1 5.96599e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34959 | 0.34959 | 0.34959 | 0.0 | 79.47 Neigh | 0.039589 | 0.039589 | 0.039589 | 0.0 | 9.00 Comm | 0.014304 | 0.014304 | 0.014304 | 0.0 | 3.25 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.08 Other | | 0.03597 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 83 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1906694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906694 -384.96227 -384.96227 -247.96973 4.7700738 62.182664 -810.86192 -384.96227 0 1906700 -384.96554 -384.96554 126.33357 142.40312 226.682 9.9156076 -384.96554 0 1906800 -384.96666 -384.96666 1.7927513 3.9372138 -0.92404801 2.3650881 -384.96666 0 1906900 -384.96667 -384.96667 -0.86965213 0.92903427 -3.437971 -0.10001963 -384.96667 0 1907000 -384.96667 -384.96667 -0.36731145 -0.36488673 -0.13870886 -0.59833876 -384.96667 0 1907100 -384.96667 -384.96667 -0.0065827473 -0.016561797 -0.014930437 0.011743992 -384.96667 0 1907200 -384.96667 -384.96667 0.00090471884 0.00060241509 0.0031370099 -0.0010252685 -384.96667 0 1907245 -384.96667 -384.96667 -0.00019880761 -0.00023769791 7.9822207e-05 -0.00043854713 -384.96667 0 Loop time of 0.567014 on 1 procs for 551 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 = -384.962270907 -384.966667118 -384.966667118 Force two-norm initial, final = 0.665743 4.20003e-07 Force max component initial, final = 0.625548 3.3841e-07 Final line search alpha, max atom move = 1 3.3841e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47407 | 0.47407 | 0.47407 | 0.0 | 83.61 Neigh | 0.02631 | 0.02631 | 0.02631 | 0.0 | 4.64 Comm | 0.017407 | 0.017407 | 0.017407 | 0.0 | 3.07 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.09 Other | | 0.04861 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 61 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 : 1907245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907245 -385.02777 -385.02777 -208.55293 -29.371008 109.05447 -705.34224 -385.02777 0 1907300 -385.03123 -385.03123 -27.661995 -42.388351 -13.927874 -26.669759 -385.03123 0 1907400 -385.0313 -385.0313 4.8735291 3.5093969 3.3717798 7.7394106 -385.0313 0 1907500 -385.0313 -385.0313 0.14127468 0.34644053 0.15595054 -0.078567028 -385.0313 0 1907600 -385.0313 -385.0313 -0.36339237 -0.26889558 -0.42259128 -0.39869024 -385.0313 0 1907700 -385.0313 -385.0313 0.036803459 0.043372462 -0.045711222 0.11274914 -385.0313 0 1907800 -385.0313 -385.0313 0.01340561 0.014251863 0.023858193 0.0021067742 -385.0313 0 1907900 -385.0313 -385.0313 -0.0015189255 -0.0012944722 -0.0005042327 -0.0027580717 -385.0313 0 1908000 -385.0313 -385.0313 -0.00041927249 -0.00029976164 -0.00050941174 -0.00044864409 -385.0313 0 1908100 -385.0313 -385.0313 3.6970342e-08 -3.1650887e-08 -1.1278351e-07 2.5534542e-07 -385.0313 0 1908111 -385.0313 -385.0313 -9.7722946e-09 -7.2976829e-09 -1.5900025e-08 -6.1191756e-09 -385.0313 0 Loop time of 0.85911 on 1 procs for 866 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.02777486 -385.031303735 -385.031303735 Force two-norm initial, final = 0.586292 1.62755e-11 Force max component initial, final = 0.544 1.22588e-11 Final line search alpha, max atom move = 1 1.22588e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72861 | 0.72861 | 0.72861 | 0.0 | 84.81 Neigh | 0.028633 | 0.028633 | 0.028633 | 0.0 | 3.33 Comm | 0.025748 | 0.025748 | 0.025748 | 0.0 | 3.00 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.09 Other | | 0.07519 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1908111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908111 -385.08216 -385.08216 -163.64129 -78.597875 151.91487 -564.24088 -385.08216 0 1908200 -385.08454 -385.08454 -13.432668 3.6214285 -30.070843 -13.848589 -385.08454 0 1908300 -385.08455 -385.08455 -0.2453284 -0.56525369 -0.42832128 0.25758976 -385.08455 0 1908400 -385.08455 -385.08455 -0.051661463 -0.45314197 0.25189389 0.046263686 -385.08455 0 1908500 -385.08455 -385.08455 0.077185993 0.025993337 0.10057718 0.10498747 -385.08455 0 1908539 -385.08455 -385.08455 -0.0024415043 -0.012683279 -0.0076638707 0.013022637 -385.08455 0 Loop time of 0.470167 on 1 procs for 428 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 = -385.082157852 -385.084552122 -385.084552122 Force two-norm initial, final = 0.483543 2.3212e-05 Force max component initial, final = 0.435083 1.00441e-05 Final line search alpha, max atom move = 1 1.00441e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39476 | 0.39476 | 0.39476 | 0.0 | 83.96 Neigh | 0.018735 | 0.018735 | 0.018735 | 0.0 | 3.98 Comm | 0.014182 | 0.014182 | 0.014182 | 0.0 | 3.02 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.09 Other | | 0.04197 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22482 ave 22482 max 22482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22482 Ave neighs/atom = 193.81 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 : 1908539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908539 -385.12156 -385.12156 -115.07222 -134.51669 189.25661 -399.95657 -385.12156 0 1908600 -385.12278 -385.12278 -11.135105 -2.4405267 -34.905665 3.9408767 -385.12278 0 1908700 -385.12282 -385.12282 -0.13587304 6.6873605 -5.5107252 -1.5842544 -385.12282 0 1908800 -385.12282 -385.12282 0.56682707 0.84810731 0.47790399 0.37446992 -385.12282 0 1908900 -385.12282 -385.12282 -0.3077443 -0.010533028 -0.54337988 -0.36931998 -385.12282 0 1909000 -385.12282 -385.12282 -0.0057298386 0.0064495578 -0.01677056 -0.0068685135 -385.12282 0 Loop time of 0.510396 on 1 procs for 461 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 = -385.121562676 -385.122823876 -385.122823876 Force two-norm initial, final = 0.376106 1.91051e-05 Force max component initial, final = 0.308352 1.29248e-05 Final line search alpha, max atom move = 1 1.29248e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40906 | 0.40906 | 0.40906 | 0.0 | 80.15 Neigh | 0.041821 | 0.041821 | 0.041821 | 0.0 | 8.19 Comm | 0.016288 | 0.016288 | 0.016288 | 0.0 | 3.19 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.09 Other | | 0.0427 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1909000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909000 -385.14394 -385.14394 -60.683663 -185.44895 219.19456 -215.79661 -385.14394 0 1909100 -385.14437 -385.14437 0.41513074 0.30078959 2.956666 -2.0120633 -385.14437 0 1909200 -385.14438 -385.14438 -0.38291316 -0.88412627 -0.2910624 0.026449193 -385.14438 0 1909300 -385.14438 -385.14438 -0.1993092 0.072731262 -0.29613671 -0.37452216 -385.14438 0 1909400 -385.14438 -385.14438 -0.035798925 -0.099567327 -0.19399471 0.18616526 -385.14438 0 1909460 -385.14438 -385.14438 -0.047706062 -0.080962938 -0.046271521 -0.015883727 -385.14438 0 Loop time of 0.431484 on 1 procs for 460 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 = -385.143937491 -385.144375597 -385.144375597 Force two-norm initial, final = 0.285093 9.34642e-05 Force max component initial, final = 0.168972 6.24203e-05 Final line search alpha, max atom move = 1 6.24203e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36822 | 0.36822 | 0.36822 | 0.0 | 85.34 Neigh | 0.013378 | 0.013378 | 0.013378 | 0.0 | 3.10 Comm | 0.012772 | 0.012772 | 0.012772 | 0.0 | 2.96 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.10 Other | | 0.0366 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 1909460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909460 -385.14968 -385.14968 -12.269297 -229.38428 239.05871 -46.482321 -385.14968 0 1909500 -385.14977 -385.14977 -0.48295874 0.96594271 -2.2108415 -0.20397744 -385.14977 0 1909600 -385.14977 -385.14977 -0.29659385 -0.44541886 -0.29410292 -0.15025977 -385.14977 0 1909700 -385.14977 -385.14977 -0.6737094 -1.1388085 -0.25549734 -0.62682234 -385.14977 0 1909800 -385.14977 -385.14977 -0.27101806 -0.11436499 -0.44535456 -0.25333462 -385.14977 0 1909900 -385.14977 -385.14977 -0.062456671 -0.017041894 -0.028278157 -0.14204996 -385.14977 0 1910000 -385.14977 -385.14977 -0.045081703 -0.0098690081 -0.12029673 -0.005079371 -385.14977 0 1910100 -385.14977 -385.14977 -0.018229831 -0.047228544 -0.00081257898 -0.0066483715 -385.14977 0 1910200 -385.14977 -385.14977 0.0011080488 0.022709017 -0.0040279102 -0.01535696 -385.14977 0 1910300 -385.14977 -385.14977 -0.0047183429 -0.011828907 0.0029092515 -0.0052353726 -385.14977 0 1910400 -385.14977 -385.14977 -0.0001116904 -9.8078591e-05 -0.00010276959 -0.00013422302 -385.14977 0 1910500 -385.14977 -385.14977 -1.4459694e-06 -1.9114016e-06 -1.3626881e-06 -1.0638184e-06 -385.14977 0 1910600 -385.14977 -385.14977 2.2117929e-09 -2.4826926e-08 4.8737364e-08 -1.7275059e-08 -385.14977 0 1910626 -385.14977 -385.14977 2.5633379e-09 1.5007106e-09 5.4241626e-09 7.6514057e-10 -385.14977 0 Loop time of 1.19079 on 1 procs for 1166 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 = -385.149683808 -385.149774012 -385.149774012 Force two-norm initial, final = 0.2587 6.2169e-12 Force max component initial, final = 0.184272 4.17969e-12 Final line search alpha, max atom move = 1 4.17969e-12 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0494 | 1.0494 | 1.0494 | 0.0 | 88.13 Neigh | 0.003818 | 0.003818 | 0.003818 | 0.0 | 0.32 Comm | 0.032788 | 0.032788 | 0.032788 | 0.0 | 2.75 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 0.10 Other | | 0.1034 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 1910626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910626 -385.14147 -385.14147 26.844524 -257.50853 246.41119 91.630916 -385.14147 0 1910700 -385.14161 -385.14161 -0.77490344 -0.44773788 -0.92849684 -0.9484756 -385.14161 0 1910800 -385.14161 -385.14161 -0.095449183 -0.34030913 -0.4023466 0.45630819 -385.14161 0 1910900 -385.14161 -385.14161 -0.095536352 -0.1502814 -0.034388726 -0.10193893 -385.14161 0 1911000 -385.14161 -385.14161 -0.00051870623 -0.0006131784 -0.00045102291 -0.00049191739 -385.14161 0 1911100 -385.14161 -385.14161 -0.00019415167 -0.00019429431 -4.9235048e-05 -0.00033892567 -385.14161 0 1911200 -385.14161 -385.14161 4.0885935e-09 -2.1797782e-09 1.059483e-08 3.850729e-09 -385.14161 0 1911231 -385.14161 -385.14161 -2.741674e-07 -1.8633967e-07 -2.0857658e-07 -4.2758595e-07 -385.14161 0 Loop time of 0.637881 on 1 procs for 605 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 = -385.141474718 -385.141606948 -385.141606948 Force two-norm initial, final = 0.285157 3.96972e-10 Force max component initial, final = 0.198492 3.29583e-10 Final line search alpha, max atom move = 1 3.29583e-10 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55496 | 0.55496 | 0.55496 | 0.0 | 87.00 Neigh | 0.0054626 | 0.0054626 | 0.0054626 | 0.0 | 0.86 Comm | 0.018375 | 0.018375 | 0.018375 | 0.0 | 2.88 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.10 Other | | 0.05834 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 1911231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911231 -385.12328 -385.12328 47.959677 -269.83332 238.93051 174.78184 -385.12328 0 1911300 -385.12359 -385.12359 2.2141329 -2.3166964 4.4072529 4.5518422 -385.12359 0 1911400 -385.1236 -385.1236 2.2131795 3.2853768 1.2330938 2.1210678 -385.1236 0 1911500 -385.1236 -385.1236 0.036361732 0.052523871 -0.052887393 0.10944872 -385.1236 0 1911600 -385.1236 -385.1236 0.0020092091 0.03727913 0.012852145 -0.044103647 -385.1236 0 1911700 -385.1236 -385.1236 -0.00011182769 -0.00010538081 -0.00012403632 -0.00010606594 -385.1236 0 1911800 -385.1236 -385.1236 -2.4875983e-06 1.088374e-06 -2.2548288e-06 -6.2963402e-06 -385.1236 0 1911888 -385.1236 -385.1236 9.8016469e-09 -5.1660867e-09 -2.2720593e-09 3.6843087e-08 -385.1236 0 Loop time of 0.650417 on 1 procs for 657 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 = -385.123276735 -385.12359592 -385.12359592 Force two-norm initial, final = 0.313984 3.65652e-11 Force max component initial, final = 0.208 2.83986e-11 Final line search alpha, max atom move = 1 2.83986e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56033 | 0.56033 | 0.56033 | 0.0 | 86.15 Neigh | 0.013295 | 0.013295 | 0.013295 | 0.0 | 2.04 Comm | 0.018989 | 0.018989 | 0.018989 | 0.0 | 2.92 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.09 Other | | 0.05708 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22482 ave 22482 max 22482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22482 Ave neighs/atom = 193.81 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1911888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911888 -385.13307 -385.13307 -33.16397 -2.6918376 14.535036 -111.33511 -385.13307 0 1911900 -385.13314 -385.13314 -6.4948724 -17.101455 7.0448897 -9.4280519 -385.13314 0 1912000 -385.13316 -385.13316 0.060171847 -1.6679281 1.1764596 0.67198403 -385.13316 0 1912100 -385.13316 -385.13316 0.22524995 0.15245507 0.27322684 0.25006794 -385.13316 0 1912200 -385.13316 -385.13316 -0.23172401 -0.085733369 -0.1911038 -0.41833486 -385.13316 0 1912300 -385.13316 -385.13316 -0.010270446 -0.010933517 0.011052838 -0.030930658 -385.13316 0 1912400 -385.13316 -385.13316 0.0017274737 0.0093934424 -0.0095948641 0.0053838428 -385.13316 0 1912500 -385.13316 -385.13316 -0.00088593213 -0.0036057762 -0.00017095689 0.0011189367 -385.13316 0 1912594 -385.13316 -385.13316 0.001201503 0.001235024 0.0011774069 0.0011920782 -385.13316 0 Loop time of 0.688554 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 = energy tolerance Energy initial, next-to-last, final = -385.133067644 -385.13315617 -385.13315617 Force two-norm initial, final = 0.0922062 1.72745e-06 Force max component initial, final = 0.0858275 9.52038e-07 Final line search alpha, max atom move = 1 9.52038e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60193 | 0.60193 | 0.60193 | 0.0 | 87.42 Neigh | 0.0049212 | 0.0049212 | 0.0049212 | 0.0 | 0.71 Comm | 0.019847 | 0.019847 | 0.019847 | 0.0 | 2.88 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.10 Other | | 0.06103 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 1912594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912594 -385.10973 -385.10973 55.05454 -254.95427 223.7188 196.39909 -385.10973 0 1912600 -385.11006 -385.11006 21.914712 -28.546877 68.282459 26.008555 -385.11006 0 1912700 -385.11014 -385.11014 5.1928472 5.4555069 5.2947529 4.8282818 -385.11014 0 1912800 -385.11014 -385.11014 -0.026111784 -0.064770319 0.29594584 -0.30951087 -385.11014 0 1912900 -385.11014 -385.11014 0.67572887 0.68480629 0.98036569 0.36201462 -385.11014 0 1913000 -385.11014 -385.11014 -0.039637872 0.14525581 0.033526283 -0.29769571 -385.11014 0 1913100 -385.11014 -385.11014 -0.014602868 -0.0096432342 -0.021250183 -0.012915188 -385.11014 0 1913129 -385.11014 -385.11014 0.014426319 0.036528735 -0.010687647 0.01743787 -385.11014 0 Loop time of 0.557521 on 1 procs for 535 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 = -385.10972926 -385.110140189 -385.110140189 Force two-norm initial, final = 0.309873 3.42408e-05 Force max component initial, final = 0.196536 2.81694e-05 Final line search alpha, max atom move = 1 2.81694e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48343 | 0.48343 | 0.48343 | 0.0 | 86.71 Neigh | 0.0071077 | 0.0071077 | 0.0071077 | 0.0 | 1.27 Comm | 0.015995 | 0.015995 | 0.015995 | 0.0 | 2.87 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.10 Other | | 0.05033 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 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 : 1913129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913129 -385.08387 -385.08387 80.469366 -184.41175 198.98524 226.83461 -385.08387 0 1913200 -385.08432 -385.08432 -3.7447832 -29.566492 5.4322231 12.899919 -385.08432 0 1913300 -385.08433 -385.08433 1.8842972 0.0023283822 1.5730738 4.0774893 -385.08433 0 1913400 -385.08433 -385.08433 0.14454343 0.40358967 -0.039793985 0.069834616 -385.08433 0 1913500 -385.08433 -385.08433 -0.16962306 -0.27093014 -0.079157924 -0.15878112 -385.08433 0 1913600 -385.08433 -385.08433 -0.027898048 -0.075638902 0.0073339939 -0.015389236 -385.08433 0 1913700 -385.08433 -385.08433 9.2974463e-05 -0.00082806852 0.00017418636 0.00093280555 -385.08433 0 1913800 -385.08433 -385.08433 0.0012285201 0.0016597608 0.00073249288 0.0012933068 -385.08433 0 1913900 -385.08433 -385.08433 9.4735588e-09 4.2098266e-08 -2.2670781e-08 8.9931924e-09 -385.08433 0 1913962 -385.08433 -385.08433 1.676239e-09 6.1261085e-09 3.8062952e-09 -4.9036866e-09 -385.08433 0 Loop time of 0.820102 on 1 procs for 833 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 = -385.083866092 -385.084329254 -385.084329254 Force two-norm initial, final = 0.283258 1.30256e-11 Force max component initial, final = 0.17487 4.72417e-12 Final line search alpha, max atom move = 1 4.72417e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71138 | 0.71138 | 0.71138 | 0.0 | 86.74 Neigh | 0.011276 | 0.011276 | 0.011276 | 0.0 | 1.37 Comm | 0.023571 | 0.023571 | 0.023571 | 0.0 | 2.87 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.10 Other | | 0.07294 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1913962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913962 -385.05808 -385.05808 108.78854 -84.353372 167.11191 243.60707 -385.05808 0 1914000 -385.05853 -385.05853 1.4291482 -1.8422428 -2.0807071 8.2103944 -385.05853 0 1914100 -385.05854 -385.05854 -0.60666412 -4.2320453 2.5017617 -0.089708707 -385.05854 0 1914200 -385.05854 -385.05854 0.078901801 0.15980659 0.13709342 -0.060194614 -385.05854 0 1914300 -385.05854 -385.05854 0.013914903 0.010417597 0.014550037 0.016777074 -385.05854 0 1914400 -385.05854 -385.05854 2.5265415e-06 2.3364151e-06 2.7766211e-06 2.4665884e-06 -385.05854 0 1914500 -385.05854 -385.05854 3.9849416e-09 -2.8111321e-08 -5.1679325e-08 9.1745471e-08 -385.05854 0 1914505 -385.05854 -385.05854 1.1611888e-08 9.5670937e-09 1.3409322e-08 1.1859249e-08 -385.05854 0 Loop time of 0.533889 on 1 procs for 543 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 = -385.058080833 -385.05854222 -385.05854222 Force two-norm initial, final = 0.2485 1.88513e-11 Force max component initial, final = 0.187814 1.03383e-11 Final line search alpha, max atom move = 1 1.03383e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45725 | 0.45725 | 0.45725 | 0.0 | 85.64 Neigh | 0.013918 | 0.013918 | 0.013918 | 0.0 | 2.61 Comm | 0.015719 | 0.015719 | 0.015719 | 0.0 | 2.94 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.10 Other | | 0.04637 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1914505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914505 -385.03494 -385.03494 121.58453 -0.9414757 127.01758 238.67747 -385.03494 0 1914600 -385.03531 -385.03531 0.86066485 0.062236383 0.3210921 2.1986661 -385.03531 0 1914700 -385.03531 -385.03531 1.7137043 2.2501971 0.98469911 1.9062168 -385.03531 0 1914800 -385.03531 -385.03531 0.010587694 0.096241737 0.01122199 -0.075700645 -385.03531 0 1914900 -385.03531 -385.03531 -0.11220788 -0.13944298 -0.12879001 -0.068390651 -385.03531 0 1915000 -385.03531 -385.03531 9.6128341e-05 9.6436032e-05 5.7843735e-05 0.00013410526 -385.03531 0 1915029 -385.03531 -385.03531 -0.00015640374 -0.0002248319 0.00012905603 -0.00037343534 -385.03531 0 Loop time of 0.513536 on 1 procs for 524 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 = -385.034939255 -385.035310785 -385.035310785 Force two-norm initial, final = 0.21827 3.51799e-07 Force max component initial, final = 0.184033 2.87934e-07 Final line search alpha, max atom move = 1 2.87934e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43686 | 0.43686 | 0.43686 | 0.0 | 85.07 Neigh | 0.017633 | 0.017633 | 0.017633 | 0.0 | 3.43 Comm | 0.015104 | 0.015104 | 0.015104 | 0.0 | 2.94 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.09 Other | | 0.04341 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22458 ave 22458 max 22458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22458 Ave neighs/atom = 193.603 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 : 1915029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915029 -385.01698 -385.01698 105.57769 35.842671 80.329387 200.561 -385.01698 0 1915100 -385.0172 -385.0172 -3.4127959 -5.6267923 -1.2895948 -3.3220005 -385.0172 0 1915200 -385.0172 -385.0172 0.030391684 -0.63683841 0.33903866 0.38897481 -385.0172 0 1915300 -385.0172 -385.0172 -0.062874211 0.056274289 -0.16912875 -0.075768168 -385.0172 0 1915400 -385.0172 -385.0172 -0.13025634 -0.14356126 -0.15700895 -0.090198817 -385.0172 0 1915500 -385.0172 -385.0172 -0.023577347 -0.016600824 -0.0055093886 -0.048621828 -385.0172 0 1915600 -385.0172 -385.0172 -1.704253e-06 -0.00046386232 0.00018573689 0.00027301267 -385.0172 0 1915700 -385.0172 -385.0172 2.8865064e-06 2.9926945e-06 3.7901602e-06 1.8766645e-06 -385.0172 0 1915800 -385.0172 -385.0172 -2.672612e-07 -3.0837142e-07 -2.5716058e-07 -2.362516e-07 -385.0172 0 1915815 -385.0172 -385.0172 -1.1979574e-07 -1.04851e-07 -9.0802273e-09 -2.45456e-07 -385.0172 0 Loop time of 0.768856 on 1 procs for 786 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 = -385.016984444 -385.017199202 -385.017199202 Force two-norm initial, final = 0.175001 2.07264e-10 Force max component initial, final = 0.154662 1.89282e-10 Final line search alpha, max atom move = 1 1.89282e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66144 | 0.66144 | 0.66144 | 0.0 | 86.03 Neigh | 0.017722 | 0.017722 | 0.017722 | 0.0 | 2.31 Comm | 0.022227 | 0.022227 | 0.022227 | 0.0 | 2.89 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.10 Other | | 0.06654 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 1915815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915815 -385.00645 -385.00645 68.193175 38.7142 31.943617 133.92171 -385.00645 0 1915900 -385.00652 -385.00652 1.327733 1.422108 1.1803865 1.3807047 -385.00652 0 1916000 -385.00652 -385.00652 0.29635095 0.46590158 0.24473493 0.17841633 -385.00652 0 1916100 -385.00652 -385.00652 -0.06314085 -0.078053786 -0.020596299 -0.090772465 -385.00652 0 1916200 -385.00652 -385.00652 -0.049738923 -0.041703446 -0.04317258 -0.064340743 -385.00652 0 1916300 -385.00652 -385.00652 0.0013206176 0.0014514408 0.0011814018 0.00132901 -385.00652 0 1916400 -385.00652 -385.00652 -3.1774392e-05 -3.0494342e-05 -2.8380836e-05 -3.6447998e-05 -385.00652 0 1916500 -385.00652 -385.00652 1.7775019e-08 -1.0133099e-07 1.3722463e-07 1.7431414e-08 -385.00652 0 1916579 -385.00652 -385.00652 -5.7654325e-09 -4.2559387e-09 -1.5687681e-09 -1.1471591e-08 -385.00652 0 Loop time of 0.733473 on 1 procs for 764 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.006453267 -385.006524293 -385.006524293 Force two-norm initial, final = 0.112771 1.47024e-11 Force max component initial, final = 0.103285 8.84718e-12 Final line search alpha, max atom move = 1 8.84718e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63937 | 0.63937 | 0.63937 | 0.0 | 87.17 Neigh | 0.007468 | 0.007468 | 0.007468 | 0.0 | 1.02 Comm | 0.020925 | 0.020925 | 0.020925 | 0.0 | 2.85 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.09 Other | | 0.0649 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1916579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916579 -385.00445 -385.00445 13.522499 25.598691 -19.731008 34.699815 -385.00445 0 1916600 -385.00446 -385.00446 4.9558649 2.7575759 9.5598885 2.5501303 -385.00446 0 1916700 -385.00446 -385.00446 0.023334027 0.091680833 -0.11430441 0.092625659 -385.00446 0 1916800 -385.00446 -385.00446 0.00050018895 0.031559646 0.004157429 -0.034216508 -385.00446 0 1916900 -385.00446 -385.00446 0.00089190634 -0.0035042993 0.0047054886 0.0014745297 -385.00446 0 1917000 -385.00446 -385.00446 -7.7903376e-07 -2.8011692e-07 -1.1637778e-06 -8.9320653e-07 -385.00446 0 1917100 -385.00446 -385.00446 1.5589889e-09 1.7432772e-09 -1.8986718e-09 4.8323613e-09 -385.00446 0 1917106 -385.00446 -385.00446 -6.9262924e-10 2.2043448e-09 -6.1616024e-10 -3.6660723e-09 -385.00446 0 Loop time of 0.510476 on 1 procs for 527 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 = -385.004446614 -385.004457765 -385.004457765 Force two-norm initial, final = 0.0381508 4.78748e-12 Force max component initial, final = 0.0267635 2.82755e-12 Final line search alpha, max atom move = 1 2.82755e-12 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44873 | 0.44873 | 0.44873 | 0.0 | 87.90 Neigh | 0.0016854 | 0.0016854 | 0.0016854 | 0.0 | 0.33 Comm | 0.014333 | 0.014333 | 0.014333 | 0.0 | 2.81 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.03 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.10 Other | | 0.0451 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 1917106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917106 -385.01038 -385.01038 -52.925003 -3.5077304 -71.495024 -83.772254 -385.01038 0 1917200 -385.01047 -385.01047 0.45235864 -1.5489736 -2.0070164 4.913066 -385.01047 0 1917300 -385.01047 -385.01047 -2.3518337 -2.18465 -3.0176626 -1.8531884 -385.01047 0 1917400 -385.01047 -385.01047 -0.40594023 -0.49144971 -0.51365152 -0.21271946 -385.01047 0 1917500 -385.01047 -385.01047 0.04931029 -0.0025618239 -0.028967072 0.17945977 -385.01047 0 1917600 -385.01047 -385.01047 0.012069994 0.026420835 0.017027503 -0.0072383566 -385.01047 0 1917700 -385.01047 -385.01047 0.0083630446 0.018653874 -0.0093543725 0.015789632 -385.01047 0 1917800 -385.01047 -385.01047 0.011947668 0.013933529 0.0091434392 0.012766035 -385.01047 0 1917900 -385.01047 -385.01047 0.00066333038 0.0016657426 -0.0058324446 0.0061566932 -385.01047 0 1918000 -385.01047 -385.01047 0.00013365541 0.00074730719 0.00026032676 -0.00060666772 -385.01047 0 1918100 -385.01047 -385.01047 1.9025327e-05 -2.874484e-05 -1.049599e-05 9.6316811e-05 -385.01047 0 1918200 -385.01047 -385.01047 -6.9272043e-06 7.9623564e-06 2.0823002e-06 -3.0826269e-05 -385.01047 0 1918233 -385.01047 -385.01047 -1.1495484e-07 -1.1509445e-07 -1.0001192e-07 -1.2975814e-07 -385.01047 0 Loop time of 1.13107 on 1 procs for 1127 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 = -385.010384692 -385.010473994 -385.010473994 Force two-norm initial, final = 0.0912937 1.67559e-10 Force max component initial, final = 0.0646131 1.00081e-10 Final line search alpha, max atom move = 1 1.00081e-10 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9846 | 0.9846 | 0.9846 | 0.0 | 87.05 Neigh | 0.01195 | 0.01195 | 0.01195 | 0.0 | 1.06 Comm | 0.032773 | 0.032773 | 0.032773 | 0.0 | 2.90 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 0.10 Other | | 0.1004 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 1918233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918233 -385.02267 -385.02267 -116.40984 -22.685411 -120.7612 -205.7829 -385.02267 0 1918300 -385.02297 -385.02297 3.3672053 15.547258 4.4306411 -9.8762834 -385.02297 0 1918400 -385.02298 -385.02298 3.1389744 5.3577249 4.2590397 -0.19984143 -385.02298 0 1918500 -385.02298 -385.02298 -0.39298809 -1.4722784 -0.091163428 0.38447758 -385.02298 0 1918600 -385.02298 -385.02298 0.00040250744 0.066345885 0.0020317943 -0.067170157 -385.02298 0 1918700 -385.02298 -385.02298 -0.0019449852 0.032296934 0.013565502 -0.051697391 -385.02298 0 1918800 -385.02298 -385.02298 -0.0032351708 -0.0031397954 -0.0027784156 -0.0037873014 -385.02298 0 1918806 -385.02298 -385.02298 -0.0001172246 -0.0011942663 0.016420786 -0.015578193 -385.02298 0 Loop time of 0.63971 on 1 procs for 573 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 = -385.022667503 -385.022977043 -385.022977043 Force two-norm initial, final = 0.193391 1.76384e-05 Force max component initial, final = 0.158711 1.26632e-05 Final line search alpha, max atom move = 1 1.26632e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52188 | 0.52188 | 0.52188 | 0.0 | 81.58 Neigh | 0.042995 | 0.042995 | 0.042995 | 0.0 | 6.72 Comm | 0.0199 | 0.0199 | 0.0199 | 0.0 | 3.11 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.09 Other | | 0.05423 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1918806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918806 -385.03972 -385.03972 -156.79361 7.3574479 -166.74652 -310.99176 -385.03972 0 1918900 -385.04031 -385.04031 -0.67447483 -2.8515195 1.6492393 -0.82114432 -385.04031 0 1919000 -385.04031 -385.04031 -0.097826121 0.086359001 -0.14610953 -0.23372783 -385.04031 0 1919100 -385.04031 -385.04031 0.051044678 0.022702241 0.13250326 -0.0020714682 -385.04031 0 1919189 -385.04031 -385.04031 0.0075106363 0.025680377 0.012465841 -0.015614309 -385.04031 0 Loop time of 0.400956 on 1 procs for 383 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 = -385.039720326 -385.040307025 -385.040307025 Force two-norm initial, final = 0.282358 4.61256e-05 Force max component initial, final = 0.239822 1.97986e-05 Final line search alpha, max atom move = 1 1.97986e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33456 | 0.33456 | 0.33456 | 0.0 | 83.44 Neigh | 0.019593 | 0.019593 | 0.019593 | 0.0 | 4.89 Comm | 0.012136 | 0.012136 | 0.012136 | 0.0 | 3.03 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.09 Other | | 0.03424 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1919189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919189 -385.06 -385.06 -161.70033 83.179342 -204.98754 -363.29279 -385.06 0 1919200 -385.06053 -385.06053 -55.005749 -66.64506 -117.30257 18.930388 -385.06053 0 1919300 -385.06075 -385.06075 -5.2418762 -13.252762 -7.596372 5.1235049 -385.06075 0 1919400 -385.06076 -385.06076 -3.1822447 -2.0578467 -4.3586116 -3.1302757 -385.06076 0 1919500 -385.06076 -385.06076 -0.6528696 -0.82169639 -0.29207284 -0.84483957 -385.06076 0 1919600 -385.06076 -385.06076 0.015821907 0.022598566 -0.053063197 0.077930352 -385.06076 0 1919700 -385.06076 -385.06076 0.0032132173 0.0011643293 0.0088431322 -0.00036780951 -385.06076 0 1919800 -385.06076 -385.06076 0.0019446912 0.0027446726 0.0021052426 0.00098415833 -385.06076 0 1919900 -385.06076 -385.06076 -7.697421e-07 -2.5790806e-05 -1.7391003e-05 4.0872583e-05 -385.06076 0 1920000 -385.06076 -385.06076 4.074394e-09 1.7151925e-08 -1.4940909e-08 1.0012165e-08 -385.06076 0 1920064 -385.06076 -385.06076 -5.4882622e-09 4.8894518e-10 -1.6775902e-08 -1.7783e-10 -385.06076 0 Loop time of 0.965394 on 1 procs for 875 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 = -385.060000811 -385.060762488 -385.060762488 Force two-norm initial, final = 0.338245 1.39392e-11 Force max component initial, final = 0.280105 1.29333e-11 Final line search alpha, max atom move = 1 1.29333e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79541 | 0.79541 | 0.79541 | 0.0 | 82.39 Neigh | 0.056442 | 0.056442 | 0.056442 | 0.0 | 5.85 Comm | 0.029752 | 0.029752 | 0.029752 | 0.0 | 3.08 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.09 Other | | 0.08275 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1920064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920064 -385.08111 -385.08111 -142.80648 170.31622 -239.01985 -359.71582 -385.08111 0 1920100 -385.08181 -385.08181 10.781324 -7.3087725 35.513107 4.1396366 -385.08181 0 1920200 -385.08188 -385.08188 1.8201913 3.6111229 -1.0398836 2.8893346 -385.08188 0 1920300 -385.08188 -385.08188 -0.063264967 0.11374762 -0.83073652 0.527194 -385.08188 0 1920400 -385.08188 -385.08188 -0.48584811 -0.60058568 -0.79391402 -0.063044626 -385.08188 0 1920491 -385.08188 -385.08188 0.00050665086 -0.010593854 -0.0052484429 0.01736225 -385.08188 0 Loop time of 0.461267 on 1 procs for 427 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 = -385.081111397 -385.081879227 -385.081879227 Force two-norm initial, final = 0.36705 1.65227e-05 Force max component initial, final = 0.277298 1.33856e-05 Final line search alpha, max atom move = 1 1.33856e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38628 | 0.38628 | 0.38628 | 0.0 | 83.74 Neigh | 0.022098 | 0.022098 | 0.022098 | 0.0 | 4.79 Comm | 0.013749 | 0.013749 | 0.013749 | 0.0 | 2.98 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.09 Other | | 0.03865 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22474 ave 22474 max 22474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22474 Ave neighs/atom = 193.741 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 : 1920491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920491 -385.09936 -385.09936 -104.17228 233.95742 -261.87712 -284.59715 -385.09936 0 1920500 -385.09972 -385.09972 -47.922293 -9.7591392 -47.323331 -86.68441 -385.09972 0 1920600 -385.09988 -385.09988 0.66440517 7.8773093 0.24264989 -6.1267437 -385.09988 0 1920700 -385.09989 -385.09989 0.17848914 0.096478405 0.12460171 0.3143873 -385.09989 0 1920800 -385.09989 -385.09989 -0.33654082 -0.51406102 -0.1192365 -0.37632493 -385.09989 0 1920900 -385.09989 -385.09989 0.0015561964 0.004533681 -0.011416629 0.011551537 -385.09989 0 1921000 -385.09989 -385.09989 0.0020160937 0.004040044 0.005012823 -0.0030045859 -385.09989 0 1921100 -385.09989 -385.09989 -0.00091433079 -0.00011544226 -0.00063988641 -0.0019876637 -385.09989 0 1921166 -385.09989 -385.09989 -0.0040841227 -0.0047330998 -0.00071198856 -0.0068072798 -385.09989 0 Loop time of 0.740071 on 1 procs for 675 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 = -385.09936202 -385.099887898 -385.099887898 Force two-norm initial, final = 0.354521 6.66027e-06 Force max component initial, final = 0.219354 5.24722e-06 Final line search alpha, max atom move = 1 5.24722e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59287 | 0.59287 | 0.59287 | 0.0 | 80.11 Neigh | 0.065595 | 0.065595 | 0.065595 | 0.0 | 8.86 Comm | 0.022969 | 0.022969 | 0.022969 | 0.0 | 3.10 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.09 Other | | 0.05784 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22502 ave 22502 max 22502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22502 Ave neighs/atom = 193.983 Neighbor list builds = 130 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1921166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921166 -385.10975 -385.10975 -53.235354 266.20376 -274.71692 -151.19291 -385.10975 0 1921200 -385.10996 -385.10996 37.166337 56.100057 7.6920246 47.70693 -385.10996 0 1921300 -385.10997 -385.10997 0.48637388 -0.22498087 0.75368584 0.93041665 -385.10997 0 1921400 -385.10997 -385.10997 0.48045878 0.43911449 0.10533455 0.89692731 -385.10997 0 1921500 -385.10997 -385.10997 0.068013321 0.089741876 0.063759364 0.050538723 -385.10997 0 1921600 -385.10997 -385.10997 -0.17952469 -0.29426043 -0.11093448 -0.13337915 -385.10997 0 1921659 -385.10997 -385.10997 -0.0041707665 -0.0037046588 -0.0011258597 -0.007681781 -385.10997 0 Loop time of 0.503426 on 1 procs for 493 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 = -385.109752725 -385.109967487 -385.109967487 Force two-norm initial, final = 0.319173 1.3173e-05 Force max component initial, final = 0.211713 5.92032e-06 Final line search alpha, max atom move = 1 5.92032e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43843 | 0.43843 | 0.43843 | 0.0 | 87.09 Neigh | 0.007535 | 0.007535 | 0.007535 | 0.0 | 1.50 Comm | 0.014108 | 0.014108 | 0.014108 | 0.0 | 2.80 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.09 Other | | 0.04283 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22518 ave 22518 max 22518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22518 Ave neighs/atom = 194.121 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 : 1921659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921659 -385.10735 -385.10735 14.439534 275.05619 -271.95859 40.221006 -385.10735 0 1921700 -385.10746 -385.10746 -8.0555023 -14.885219 0.028895273 -9.3101836 -385.10746 0 1921800 -385.10747 -385.10747 7.7779102 9.8472486 6.5305317 6.9559504 -385.10747 0 1921900 -385.10747 -385.10747 -0.44862991 -0.14099579 0.059020622 -1.2639146 -385.10747 0 1922000 -385.10747 -385.10747 -0.23124756 0.015956455 -0.35333768 -0.35636146 -385.10747 0 1922100 -385.10747 -385.10747 -0.10386658 -0.22753432 -0.096926237 0.012860826 -385.10747 0 1922200 -385.10747 -385.10747 -0.052123711 -0.1132219 0.0017745499 -0.044923782 -385.10747 0 1922300 -385.10747 -385.10747 -0.032863444 -0.074516652 0.011305325 -0.035379006 -385.10747 0 1922400 -385.10747 -385.10747 0.0030097036 0.0085834147 0.0042850117 -0.0038393157 -385.10747 0 1922500 -385.10747 -385.10747 3.9221377e-06 1.1505174e-05 5.9070345e-06 -5.6457955e-06 -385.10747 0 1922600 -385.10747 -385.10747 3.1984778e-07 3.9127635e-07 2.6052839e-07 3.077386e-07 -385.10747 0 1922659 -385.10747 -385.10747 -2.9071838e-08 -2.616762e-08 -2.7758998e-08 -3.3288894e-08 -385.10747 0 Loop time of 0.982165 on 1 procs for 1000 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 = -385.107354605 -385.107466398 -385.107466398 Force two-norm initial, final = 0.300278 4.86143e-11 Force max component initial, final = 0.211962 2.56522e-11 Final line search alpha, max atom move = 1 2.56522e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8691 | 0.8691 | 0.8691 | 0.0 | 88.49 Neigh | 0.0018401 | 0.0018401 | 0.0018401 | 0.0 | 0.19 Comm | 0.026693 | 0.026693 | 0.026693 | 0.0 | 2.72 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.09 Other | | 0.0834 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22514 ave 22514 max 22514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22514 Ave neighs/atom = 194.086 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1922659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922659 -385.08874 -385.08874 95.811366 260.97265 -251.72838 278.18983 -385.08874 0 1922700 -385.08924 -385.08924 -0.33460453 -5.3296838 -29.926533 34.252403 -385.08924 0 1922800 -385.08926 -385.08926 1.5434609 2.4934697 0.8899018 1.2470112 -385.08926 0 1922900 -385.08926 -385.08926 -1.2687284 -2.0632979 0.51105372 -2.2539411 -385.08926 0 1923000 -385.08926 -385.08926 -0.055537651 -0.091479333 -0.10683098 0.031697361 -385.08926 0 1923100 -385.08926 -385.08926 0.0080341429 0.0083171804 -0.013107605 0.028892854 -385.08926 0 1923167 -385.08926 -385.08926 -0.016689756 -0.015398741 -0.022819902 -0.011850627 -385.08926 0 Loop time of 0.520942 on 1 procs for 508 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 = -385.088743109 -385.089262617 -385.089262617 Force two-norm initial, final = 0.358949 2.44979e-05 Force max component initial, final = 0.214378 1.75934e-05 Final line search alpha, max atom move = 1 1.75934e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44348 | 0.44348 | 0.44348 | 0.0 | 85.13 Neigh | 0.019413 | 0.019413 | 0.019413 | 0.0 | 3.73 Comm | 0.014965 | 0.014965 | 0.014965 | 0.0 | 2.87 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.09 Other | | 0.04253 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22490 ave 22490 max 22490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22490 Ave neighs/atom = 193.879 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 : 1923167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923167 -385.05329 -385.05329 177.7542 224.00127 -217.85612 527.11744 -385.05329 0 1923200 -385.05481 -385.05481 -27.374667 -9.6975242 -34.469037 -37.957441 -385.05481 0 1923300 -385.05494 -385.05494 -8.1581003 -11.642231 -10.323268 -2.5088017 -385.05494 0 1923400 -385.05494 -385.05494 2.788546 2.3553858 4.0722324 1.9380198 -385.05494 0 1923500 -385.05494 -385.05494 -2.9905349 -6.7727195 -2.8811994 0.68231408 -385.05494 0 1923600 -385.05494 -385.05494 0.00062755632 -0.090504374 0.044416736 0.047970306 -385.05494 0 1923647 -385.05494 -385.05494 -0.11651392 -0.19904011 -0.036849558 -0.11365208 -385.05494 0 Loop time of 0.509026 on 1 procs for 480 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 = -385.053292321 -385.054944877 -385.054944877 Force two-norm initial, final = 0.489658 0.000186002 Force max component initial, final = 0.406243 0.000153412 Final line search alpha, max atom move = 1 0.000153412 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4144 | 0.4144 | 0.4144 | 0.0 | 81.41 Neigh | 0.037846 | 0.037846 | 0.037846 | 0.0 | 7.43 Comm | 0.015812 | 0.015812 | 0.015812 | 0.0 | 3.11 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.09 Other | | 0.04042 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22458 ave 22458 max 22458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22458 Ave neighs/atom = 193.603 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1923647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923647 -385.00373 -385.00373 250.18951 171.30148 -170.9526 750.21966 -385.00373 0 1923700 -385.00682 -385.00682 44.537802 41.176296 58.395809 34.041301 -385.00682 0 1923800 -385.00692 -385.00692 7.5196263 3.3428984 12.071113 7.1448673 -385.00692 0 1923900 -385.00692 -385.00692 -0.16502845 -0.12059607 0.77404814 -1.1485374 -385.00692 0 1924000 -385.00692 -385.00692 0.055737527 0.45841346 -0.17371303 -0.11748786 -385.00692 0 1924100 -385.00692 -385.00692 0.0021353235 0.0020504296 0.0018876805 0.0024678604 -385.00692 0 1924200 -385.00692 -385.00692 9.0634162e-06 5.976506e-06 -3.1462442e-06 2.4359987e-05 -385.00692 0 1924300 -385.00692 -385.00692 1.4238502e-06 6.9175556e-07 2.0466351e-06 1.5331599e-06 -385.00692 0 1924313 -385.00692 -385.00692 -3.3726975e-08 -1.980559e-08 -4.5056361e-08 -3.6318973e-08 -385.00692 0 Loop time of 0.768822 on 1 procs for 666 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 = -385.003729287 -385.006922861 -385.006922861 Force two-norm initial, final = 0.635169 1.35804e-10 Force max component initial, final = 0.578299 3.47491e-11 Final line search alpha, max atom move = 1 3.47491e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62892 | 0.62892 | 0.62892 | 0.0 | 81.80 Neigh | 0.033503 | 0.033503 | 0.033503 | 0.0 | 4.36 Comm | 0.021604 | 0.021604 | 0.021604 | 0.0 | 2.81 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.09 Other | | 0.08398 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1924313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924313 -384.94469 -384.94469 293.04412 105.00041 -120.8789 895.01086 -384.94469 0 1924400 -384.94916 -384.94916 -2.1746055 0.034471069 -6.4588681 -0.099419369 -384.94916 0 1924500 -384.94918 -384.94918 -0.30469893 -0.40318273 -0.89005411 0.37914004 -384.94918 0 1924600 -384.94918 -384.94918 -1.2897594 -1.0741982 -1.830534 -0.96454611 -384.94918 0 1924700 -384.94918 -384.94918 -0.011603362 -0.057650354 0.06157958 -0.038739311 -384.94918 0 1924800 -384.94918 -384.94918 -0.0014721238 0.00029960622 -0.0022325267 -0.002483451 -384.94918 0 1924900 -384.94918 -384.94918 -4.3149728e-05 -8.0846221e-05 -4.1873975e-05 -6.7289883e-06 -384.94918 0 1925000 -384.94918 -384.94918 2.7382183e-06 -1.5034547e-05 3.6281339e-06 1.9621069e-05 -384.94918 0 1925100 -384.94918 -384.94918 -9.3262014e-09 1.6277733e-08 -4.5259749e-08 1.0034118e-09 -384.94918 0 1925107 -384.94918 -384.94918 4.4764971e-09 4.9699983e-09 3.9317035e-09 4.5277895e-09 -384.94918 0 Loop time of 0.931683 on 1 procs for 794 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 = -384.944694204 -384.949180277 -384.949180277 Force two-norm initial, final = 0.736505 7.43261e-12 Force max component initial, final = 0.690099 3.83389e-12 Final line search alpha, max atom move = 1 3.83389e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7702 | 0.7702 | 0.7702 | 0.0 | 82.67 Neigh | 0.047693 | 0.047693 | 0.047693 | 0.0 | 5.12 Comm | 0.026118 | 0.026118 | 0.026118 | 0.0 | 2.80 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.09 Other | | 0.08667 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1925107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925107 -384.88042 -384.88042 305.20017 34.334774 -72.429812 953.69554 -384.88042 0 1925200 -384.88558 -384.88558 -3.1079763 -5.8280128 -8.461513 4.965597 -384.88558 0 1925300 -384.88559 -384.88559 -0.23431553 -0.70662323 -0.087460532 0.091137167 -384.88559 0 1925400 -384.8856 -384.8856 -0.49413393 -0.4875469 -0.22412838 -0.77072652 -384.8856 0 1925500 -384.8856 -384.8856 0.18142606 0.1028972 0.07578304 0.36559795 -384.8856 0 1925600 -384.8856 -384.8856 0.1425134 0.19103107 0.0011693162 0.23533982 -384.8856 0 1925700 -384.8856 -384.8856 0.08060542 0.13583163 0.12201128 -0.01602665 -384.8856 0 1925800 -384.8856 -384.8856 0.27660574 0.43251159 0.49586352 -0.098557884 -384.8856 0 1925900 -384.8856 -384.8856 0.042219003 -0.006861647 0.065083632 0.068435025 -384.8856 0 1926000 -384.8856 -384.8856 0.035036541 0.064771219 -0.020893037 0.061231441 -384.8856 0 1926021 -384.8856 -384.8856 -0.0056741517 -0.012772866 0.00052891653 -0.0047785057 -384.8856 0 Loop time of 1.03802 on 1 procs for 914 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 = -384.880421373 -384.885595679 -384.885595679 Force two-norm initial, final = 0.779323 1.25557e-05 Force max component initial, final = 0.735582 9.85696e-06 Final line search alpha, max atom move = 1 9.85696e-06 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85449 | 0.85449 | 0.85449 | 0.0 | 82.32 Neigh | 0.072253 | 0.072253 | 0.072253 | 0.0 | 6.96 Comm | 0.028363 | 0.028363 | 0.028363 | 0.0 | 2.73 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.09 Other | | 0.08185 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1926021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1926021 -384.81418 -384.81418 301.74471 -23.27033 -27.087841 955.59229 -384.81418 0 1926100 -384.81944 -384.81944 4.2858614 6.1680216 -8.06169 14.751253 -384.81944 0 1926200 -384.81946 -384.81946 1.8748628 6.1989941 -2.1486257 1.5742199 -384.81946 0 1926300 -384.81947 -384.81947 2.4507821 1.5694616 1.8792319 3.9036527 -384.81947 0 1926400 -384.81947 -384.81947 0.34863046 0.074488987 0.63111573 0.34028665 -384.81947 0 1926500 -384.81947 -384.81947 0.32935246 0.49790903 0.022075469 0.46807288 -384.81947 0 1926600 -384.81947 -384.81947 0.11521844 0.028967744 0.036010097 0.28067749 -384.81947 0 1926700 -384.81947 -384.81947 0.077546571 0.034691616 0.0084338316 0.18951427 -384.81947 0 1926800 -384.81947 -384.81947 0.03805261 0.028623313 0.037894196 0.04764032 -384.81947 0 1926900 -384.81947 -384.81947 0.0059233144 -0.0032777243 0.016376348 0.0046713194 -384.81947 0 1927000 -384.81947 -384.81947 0.052841606 0.092861211 0.04071856 0.024945048 -384.81947 0 1927100 -384.81947 -384.81947 -0.013930021 -0.013847742 -0.021504408 -0.0064379121 -384.81947 0 1927200 -384.81947 -384.81947 8.5135908e-05 -0.0015277124 0.00037318666 0.0014099335 -384.81947 0 1927300 -384.81947 -384.81947 -0.00011613744 -0.0001762679 -0.00010522515 -6.6919272e-05 -384.81947 0 1927375 -384.81947 -384.81947 -2.2868184e-06 -2.5698017e-06 -6.3760404e-06 2.0853869e-06 -384.81947 0 Loop time of 1.56736 on 1 procs for 1354 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.814182912 -384.819467919 -384.819467919 Force two-norm initial, final = 0.781675 5.838e-09 Force max component initial, final = 0.737286 4.92103e-09 Final line search alpha, max atom move = 1 4.92103e-09 Iterations, force evaluations = 1354 2708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3335 | 1.3335 | 1.3335 | 0.0 | 85.08 Neigh | 0.037264 | 0.037264 | 0.037264 | 0.0 | 2.38 Comm | 0.041377 | 0.041377 | 0.041377 | 0.0 | 2.64 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.02 Modify | 0.0013485 | 0.0013485 | 0.0013485 | 0.0 | 0.09 Other | | 0.1536 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 1927375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927375 -384.74889 -384.74889 303.59505 -50.350488 12.671705 948.46392 -384.74889 0 1927400 -384.75371 -384.75371 193.03051 378.30103 61.453978 139.33653 -384.75371 0 1927500 -384.75406 -384.75406 -10.291402 -13.248146 -13.283636 -4.342424 -384.75406 0 1927600 -384.75407 -384.75407 -0.17671553 -0.14965853 -0.31827081 -0.062217258 -384.75407 0 1927700 -384.75407 -384.75407 0.042532544 0.0037578273 -0.052676838 0.17651664 -384.75407 0 1927800 -384.75407 -384.75407 0.017264755 0.017080149 0.019424002 0.015290115 -384.75407 0 1927900 -384.75407 -384.75407 0.0083973624 0.0059752551 0.0078324928 0.011384339 -384.75407 0 1928000 -384.75407 -384.75407 0.004427284 0.003369226 -0.002937611 0.012850237 -384.75407 0 1928100 -384.75407 -384.75407 0.0020851498 0.0012725098 0.0032425249 0.0017404147 -384.75407 0 1928118 -384.75407 -384.75407 0.00025135821 -4.0758049e-05 -0.00017986834 0.00097470101 -384.75407 0 Loop time of 0.905239 on 1 procs for 743 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 = -384.748888342 -384.754066818 -384.754066818 Force two-norm initial, final = 0.776567 1.57411e-06 Force max component initial, final = 0.732027 7.52136e-07 Final line search alpha, max atom move = 1 7.52136e-07 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74957 | 0.74957 | 0.74957 | 0.0 | 82.80 Neigh | 0.040954 | 0.040954 | 0.040954 | 0.0 | 4.52 Comm | 0.037003 | 0.037003 | 0.037003 | 0.0 | 4.09 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.09 Other | | 0.07674 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1928118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928118 -384.68786 -384.68786 311.29307 -47.509553 44.555862 936.83289 -384.68786 0 1928200 -384.69262 -384.69262 7.385449 -3.6320146 13.984194 11.804167 -384.69262 0 1928300 -384.69265 -384.69265 0.035049018 -0.058887997 0.21913344 -0.055098394 -384.69265 0 1928400 -384.69266 -384.69266 -0.19972748 -0.28653391 -0.12933047 -0.18331806 -384.69266 0 1928500 -384.69266 -384.69266 -0.04373737 0.088283366 -0.05216128 -0.1673342 -384.69266 0 1928600 -384.69266 -384.69266 -0.010143866 -0.012974247 -0.0092984831 -0.0081588677 -384.69266 0 1928700 -384.69266 -384.69266 -0.0047072107 -0.0057025647 -0.0029525977 -0.0054664696 -384.69266 0 1928800 -384.69266 -384.69266 -0.0031275084 -0.0010330973 0.0040141985 -0.012363626 -384.69266 0 1928900 -384.69266 -384.69266 -1.5557089e-05 8.7510569e-05 -9.0649236e-05 -4.3532598e-05 -384.69266 0 1929000 -384.69266 -384.69266 5.801585e-09 5.836103e-09 4.94492e-09 6.6237321e-09 -384.69266 0 1929008 -384.69266 -384.69266 5.1448356e-09 1.7513713e-08 1.2756511e-10 -2.2067712e-09 -384.69266 0 Loop time of 1.15969 on 1 procs for 890 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.687860071 -384.692655911 -384.692655911 Force two-norm initial, final = 0.76529 1.53891e-11 Force max component initial, final = 0.723301 1.35295e-11 Final line search alpha, max atom move = 1 1.35295e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97439 | 0.97439 | 0.97439 | 0.0 | 84.02 Neigh | 0.047144 | 0.047144 | 0.047144 | 0.0 | 4.07 Comm | 0.035384 | 0.035384 | 0.035384 | 0.0 | 3.05 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.07 Other | | 0.1017 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 58 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 : 1929008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929008 -384.63357 -384.63357 293.11545 -54.848245 47.937883 886.2567 -384.63357 0 1929100 -384.63759 -384.63759 7.2288523 -5.6587802 -9.2864818 36.631819 -384.63759 0 1929200 -384.63765 -384.63765 5.5390007 1.5706496 0.68478795 14.361565 -384.63765 0 1929300 -384.63765 -384.63765 2.1138386 0.047675464 -0.14076915 6.4346095 -384.63765 0 1929400 -384.63766 -384.63766 -0.63859291 -0.3717189 -0.78988072 -0.75417909 -384.63766 0 1929500 -384.63766 -384.63766 -0.053888983 -0.45295296 0.19337385 0.097912153 -384.63766 0 1929600 -384.63766 -384.63766 0.0060268151 0.048695854 -0.033938804 0.003323395 -384.63766 0 1929700 -384.63766 -384.63766 -0.008071549 -0.010724154 -0.0060388316 -0.0074516612 -384.63766 0 1929800 -384.63766 -384.63766 0.00099010206 0.00090055935 0.00083956067 0.0012301862 -384.63766 0 1929900 -384.63766 -384.63766 -2.88084e-08 3.2887408e-07 -8.3145022e-07 4.1615093e-07 -384.63766 0 1930000 -384.63766 -384.63766 -5.4492702e-09 -1.3630582e-08 -8.1929307e-09 5.4757022e-09 -384.63766 0 1930045 -384.63766 -384.63766 1.6591517e-08 -7.4214402e-09 3.0546744e-08 2.6649248e-08 -384.63766 0 Loop time of 1.30862 on 1 procs for 1037 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 = -384.633569713 -384.63765613 -384.63765613 Force two-norm initial, final = 0.722555 3.29208e-11 Force max component initial, final = 0.684503 2.35998e-11 Final line search alpha, max atom move = 1 2.35998e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0369 | 1.0369 | 1.0369 | 0.0 | 79.23 Neigh | 0.12493 | 0.12493 | 0.12493 | 0.0 | 9.55 Comm | 0.047813 | 0.047813 | 0.047813 | 0.0 | 3.65 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.08 Other | | 0.09781 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 245 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1930045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930045 -384.58672 -384.58672 248.40665 -73.886938 34.27762 784.82928 -384.58672 0 1930100 -384.58975 -384.58975 31.803408 49.500545 20.000019 25.909661 -384.58975 0 1930200 -384.58985 -384.58985 16.905224 -2.735696 22.156639 31.29473 -384.58985 0 1930300 -384.58986 -384.58986 -0.5628917 -0.54905718 -0.50265731 -0.63696062 -384.58986 0 1930400 -384.58986 -384.58986 -0.071747391 -0.044216954 -0.13987481 -0.031150414 -384.58986 0 1930500 -384.58986 -384.58986 0.23706766 0.19869402 0.40762909 0.10487985 -384.58986 0 1930600 -384.58986 -384.58986 0.0088020981 0.0094963974 0.01074399 0.0061659072 -384.58986 0 1930700 -384.58986 -384.58986 0.003128282 0.0091320027 0.0019581379 -0.0017052947 -384.58986 0 1930800 -384.58986 -384.58986 0.00019429299 0.00023938228 0.0001495174 0.00019397928 -384.58986 0 1930880 -384.58986 -384.58986 2.8999119e-07 3.1884869e-07 3.1021702e-07 2.4090786e-07 -384.58986 0 Loop time of 1.31278 on 1 procs for 835 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.586716608 -384.589858174 -384.589858174 Force two-norm initial, final = 0.639893 4.43649e-10 Force max component initial, final = 0.606373 2.46462e-10 Final line search alpha, max atom move = 1 2.46462e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1267 | 1.1267 | 1.1267 | 0.0 | 85.83 Neigh | 0.039675 | 0.039675 | 0.039675 | 0.0 | 3.02 Comm | 0.029482 | 0.029482 | 0.029482 | 0.0 | 2.25 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.07 Other | | 0.1159 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1930880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930880 -384.54674 -384.54674 189.30419 -91.453902 9.1723647 650.1941 -384.54674 0 1930900 -384.54862 -384.54862 -31.256273 -23.590528 -131.3709 61.192605 -384.54862 0 1931000 -384.54882 -384.54882 11.130209 17.16948 19.456002 -3.2348552 -384.54882 0 1931100 -384.54884 -384.54884 4.7221449 6.5852788 7.0471473 0.53400849 -384.54884 0 1931200 -384.54884 -384.54884 1.5150542 1.9592942 2.1395039 0.44636443 -384.54884 0 1931300 -384.54884 -384.54884 0.74951105 -0.0017635836 1.5801365 0.67016028 -384.54884 0 1931400 -384.54884 -384.54884 -0.025221321 -0.026180047 -0.030113668 -0.019370249 -384.54884 0 1931500 -384.54884 -384.54884 -0.0010104316 -0.00086589666 -0.0010486939 -0.0011167042 -384.54884 0 1931600 -384.54884 -384.54884 0.0016171607 0.0015584323 0.0016752705 0.0016177795 -384.54884 0 1931700 -384.54884 -384.54884 -4.2978055e-09 -7.1990953e-09 1.1812224e-08 -1.7506546e-08 -384.54884 0 1931800 -384.54884 -384.54884 1.3844247e-08 6.5969764e-09 1.9249225e-08 1.568654e-08 -384.54884 0 1931806 -384.54884 -384.54884 8.8623921e-09 1.0970279e-08 8.4113187e-09 7.2055784e-09 -384.54884 0 Loop time of 1.13345 on 1 procs for 926 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 = -384.54673782 -384.548839596 -384.548839596 Force two-norm initial, final = 0.532445 1.26962e-11 Force max component initial, final = 0.502505 8.48149e-12 Final line search alpha, max atom move = 1 8.48149e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91064 | 0.91064 | 0.91064 | 0.0 | 80.34 Neigh | 0.091449 | 0.091449 | 0.091449 | 0.0 | 8.07 Comm | 0.035235 | 0.035235 | 0.035235 | 0.0 | 3.11 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.09 Other | | 0.09497 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 162 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1931806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931806 -384.51289 -384.51289 139.07343 -81.543446 -8.6237659 507.3875 -384.51289 0 1931900 -384.51423 -384.51423 -6.4595325 9.1153585 -27.062711 -1.4312451 -384.51423 0 1932000 -384.51424 -384.51424 2.1849425 2.2298712 0.8736379 3.4513184 -384.51424 0 1932100 -384.51424 -384.51424 0.22789803 0.36328023 0.17770138 0.14271248 -384.51424 0 1932200 -384.51424 -384.51424 -0.1381127 -0.24646907 -0.2851924 0.11732336 -384.51424 0 1932300 -384.51424 -384.51424 0.058079151 -0.063404306 0.11566793 0.12197383 -384.51424 0 1932400 -384.51424 -384.51424 0.034153865 0.054731875 0.039361402 0.0083683187 -384.51424 0 1932500 -384.51424 -384.51424 0.078712684 0.20387815 0.0043034344 0.027956473 -384.51424 0 1932600 -384.51424 -384.51424 -0.003103722 -0.0093122462 0.0072575747 -0.0072564945 -384.51424 0 1932700 -384.51424 -384.51424 0.0010848868 0.0013226867 0.0012876603 0.00064431328 -384.51424 0 1932800 -384.51424 -384.51424 -6.1616869e-07 -7.3888051e-06 -6.2306675e-06 1.1770967e-05 -384.51424 0 1932900 -384.51424 -384.51424 -3.9844594e-08 -3.526754e-08 -7.1225326e-08 -1.3040916e-08 -384.51424 0 1932945 -384.51424 -384.51424 -3.1089185e-10 -1.2774213e-09 -5.9758078e-09 6.3205535e-09 -384.51424 0 Loop time of 1.34937 on 1 procs for 1139 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 = -384.512887444 -384.514242848 -384.514242848 Force two-norm initial, final = 0.417259 1.16902e-11 Force max component initial, final = 0.392223 4.88556e-12 Final line search alpha, max atom move = 1 4.88556e-12 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1463 | 1.1463 | 1.1463 | 0.0 | 84.95 Neigh | 0.039052 | 0.039052 | 0.039052 | 0.0 | 2.89 Comm | 0.039737 | 0.039737 | 0.039737 | 0.0 | 2.94 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.02 Modify | 0.001255 | 0.001255 | 0.001255 | 0.0 | 0.09 Other | | 0.1228 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1932945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932945 -384.48567 -384.48567 105.35072 -52.592033 -14.010914 382.6551 -384.48567 0 1933000 -384.48644 -384.48644 -6.5911935 7.6701222 1.2103787 -28.654081 -384.48644 0 1933100 -384.48645 -384.48645 -5.1483016 -6.3527323 -7.945419 -1.1467535 -384.48645 0 1933200 -384.48645 -384.48645 0.36910269 0.34262233 -0.3013685 1.0660542 -384.48645 0 1933300 -384.48645 -384.48645 0.014506368 0.0047282414 -0.016081947 0.054872809 -384.48645 0 1933400 -384.48645 -384.48645 -0.0003425822 -0.003006095 0.0037449659 -0.0017666175 -384.48645 0 1933500 -384.48645 -384.48645 0.00026510984 -0.0034322786 0.0018968791 0.002330729 -384.48645 0 1933542 -384.48645 -384.48645 -8.1012459e-05 -2.8151026e-05 -9.5674009e-05 -0.00011921234 -384.48645 0 Loop time of 0.752611 on 1 procs for 597 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 = -384.48567188 -384.486449508 -384.486449508 Force two-norm initial, final = 0.31438 3.00308e-07 Force max component initial, final = 0.295858 9.21667e-08 Final line search alpha, max atom move = 1 9.21667e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62002 | 0.62002 | 0.62002 | 0.0 | 82.38 Neigh | 0.041683 | 0.041683 | 0.041683 | 0.0 | 5.54 Comm | 0.022773 | 0.022773 | 0.022773 | 0.0 | 3.03 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.09 Other | | 0.06732 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1933542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933542 -384.46609 -384.46609 70.303984 -28.724364 -12.433663 252.06998 -384.46609 0 1933600 -384.46644 -384.46644 4.7583614 4.9783792 6.0552106 3.2414943 -384.46644 0 1933700 -384.46644 -384.46644 2.8718757 3.7595872 3.9626492 0.89339079 -384.46644 0 1933800 -384.46644 -384.46644 -0.033558713 0.44031145 -0.81449188 0.27350429 -384.46644 0 1933900 -384.46644 -384.46644 -0.066343672 -0.060700239 -0.037752106 -0.10057867 -384.46644 0 1934000 -384.46644 -384.46644 0.079872596 0.034775005 0.121135 0.083707778 -384.46644 0 1934100 -384.46644 -384.46644 0.0071285307 0.02010817 0.00070226831 0.00057515367 -384.46644 0 1934200 -384.46644 -384.46644 0.0012665924 0.002885665 -0.0025488894 0.0034630017 -384.46644 0 1934300 -384.46644 -384.46644 0.0041659585 0.0043198017 0.0043890756 0.0037889981 -384.46644 0 1934400 -384.46644 -384.46644 1.3094523e-05 1.1586318e-05 1.0866716e-05 1.6830536e-05 -384.46644 0 1934500 -384.46644 -384.46644 -8.2303493e-09 -2.9465628e-08 1.1266937e-08 -6.4923571e-09 -384.46644 0 1934502 -384.46644 -384.46644 2.208116e-08 4.4217297e-08 1.9888684e-08 2.1375004e-09 -384.46644 0 Loop time of 1.09777 on 1 procs for 960 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.466093626 -384.466443431 -384.466443431 Force two-norm initial, final = 0.206886 3.90282e-11 Force max component initial, final = 0.194921 3.41963e-11 Final line search alpha, max atom move = 1 3.41963e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94381 | 0.94381 | 0.94381 | 0.0 | 85.97 Neigh | 0.021246 | 0.021246 | 0.021246 | 0.0 | 1.94 Comm | 0.031855 | 0.031855 | 0.031855 | 0.0 | 2.90 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.02 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.09 Other | | 0.09961 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 1934502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934502 -384.45529 -384.45529 36.544888 -11.839795 -12.984605 134.45906 -384.45529 0 1934600 -384.45539 -384.45539 1.0073085 3.0451556 2.4517057 -2.4749357 -384.45539 0 1934700 -384.45539 -384.45539 0.36847336 0.28061296 0.22385175 0.60095537 -384.45539 0 1934800 -384.45539 -384.45539 -0.080813354 -0.047168508 -0.094464426 -0.10080713 -384.45539 0 1934900 -384.45539 -384.45539 -4.2747968e-05 -0.0021473243 -9.8531122e-05 0.0021176115 -384.45539 0 1935000 -384.45539 -384.45539 -1.7928468e-06 -8.7612801e-06 1.0114212e-05 -6.7314722e-06 -384.45539 0 1935100 -384.45539 -384.45539 -7.7422005e-07 -4.9865912e-06 1.7276141e-06 9.3631696e-07 -384.45539 0 1935200 -384.45539 -384.45539 -1.6996777e-08 -1.2663811e-08 -2.1625155e-08 -1.6701364e-08 -384.45539 0 Loop time of 0.747235 on 1 procs for 698 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 = -384.455288299 -384.455391848 -384.455391848 Force two-norm initial, final = 0.110634 3.32049e-11 Force max component initial, final = 0.103983 1.67247e-11 Final line search alpha, max atom move = 1 1.67247e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64684 | 0.64684 | 0.64684 | 0.0 | 86.56 Neigh | 0.011369 | 0.011369 | 0.011369 | 0.0 | 1.52 Comm | 0.021337 | 0.021337 | 0.021337 | 0.0 | 2.86 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.10 Other | | 0.06685 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 1935200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935200 -384.45405 -384.45405 4.335935 12.588176 -15.913662 16.333291 -384.45405 0 1935300 -384.45405 -384.45405 1.998085 3.3118058 1.3154192 1.36703 -384.45405 0 1935400 -384.45405 -384.45405 -0.014234589 0.0048735708 0.00074843015 -0.048325767 -384.45405 0 1935500 -384.45405 -384.45405 0.0030937133 0.0060932428 -0.0030490567 0.0062369539 -384.45405 0 1935600 -384.45405 -384.45405 -7.6085078e-06 -0.0005997371 -0.00012262171 0.00069953329 -384.45405 0 1935700 -384.45405 -384.45405 1.6063305e-06 -2.5199758e-05 -2.9229716e-05 5.9248465e-05 -384.45405 0 1935800 -384.45405 -384.45405 -4.2982593e-08 -8.6706693e-08 -7.4422484e-08 3.2181398e-08 -384.45405 0 1935874 -384.45405 -384.45405 2.90122e-08 1.6282709e-08 3.9201145e-08 3.1552744e-08 -384.45405 0 Loop time of 0.744228 on 1 procs for 674 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 = -384.454045571 -384.454052973 -384.454052973 Force two-norm initial, final = 0.0223768 4.25244e-11 Force max component initial, final = 0.0126318 3.03181e-11 Final line search alpha, max atom move = 1 3.03181e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65177 | 0.65177 | 0.65177 | 0.0 | 87.58 Neigh | 0.001298 | 0.001298 | 0.001298 | 0.0 | 0.17 Comm | 0.021019 | 0.021019 | 0.021019 | 0.0 | 2.82 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.10 Other | | 0.06927 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 1935874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935874 -384.4624 -384.4624 -30.592655 35.410452 -17.733284 -109.45513 -384.4624 0 1935900 -384.46247 -384.46247 -4.2977811 -10.320602 -7.2660906 4.6933494 -384.46247 0 1936000 -384.46247 -384.46247 -6.1447364 -8.1403638 -7.7952509 -2.4985945 -384.46247 0 1936100 -384.46247 -384.46247 -0.061260755 -0.056312457 -0.16205927 0.034589464 -384.46247 0 1936200 -384.46247 -384.46247 -0.1515295 -0.068872671 -0.32908484 -0.056630989 -384.46247 0 1936300 -384.46247 -384.46247 -0.033927203 -0.028896963 -0.027255909 -0.045628738 -384.46247 0 1936400 -384.46247 -384.46247 -1.1370405e-05 5.7391761e-05 -8.4570763e-05 -6.9322141e-06 -384.46247 0 1936500 -384.46247 -384.46247 -2.8399152e-06 -1.9435342e-06 4.4215589e-06 -1.099777e-05 -384.46247 0 1936600 -384.46247 -384.46247 1.1785199e-07 1.3460182e-07 1.5659078e-07 6.2363371e-08 -384.46247 0 1936601 -384.46247 -384.46247 -5.0648391e-08 -2.1566038e-08 -4.3800376e-08 -8.6578758e-08 -384.46247 0 Loop time of 0.825921 on 1 procs for 727 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 = -384.462401085 -384.462471647 -384.462471647 Force two-norm initial, final = 0.094423 1.22418e-10 Force max component initial, final = 0.0846509 6.69597e-11 Final line search alpha, max atom move = 1 6.69597e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70695 | 0.70695 | 0.70695 | 0.0 | 85.60 Neigh | 0.019138 | 0.019138 | 0.019138 | 0.0 | 2.32 Comm | 0.02404 | 0.02404 | 0.02404 | 0.0 | 2.91 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.09 Other | | 0.07486 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 1936601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936601 -384.47973 -384.47973 -73.283396 39.844117 -18.936107 -240.7582 -384.47973 0 1936700 -384.48003 -384.48003 3.0099212 1.3160524 0.13999209 7.573719 -384.48003 0 1936800 -384.48003 -384.48003 0.60304892 0.25438474 -0.17937668 1.7341387 -384.48003 0 1936900 -384.48003 -384.48003 0.46818644 0.56905684 0.53463811 0.30086438 -384.48003 0 1937000 -384.48003 -384.48003 0.11214082 0.11730369 0.18859108 0.030527702 -384.48003 0 1937100 -384.48003 -384.48003 -0.010422521 -0.0076831181 0.012324902 -0.035909349 -384.48003 0 1937200 -384.48003 -384.48003 -0.030694143 -0.014651353 -0.13437108 0.056940004 -384.48003 0 1937258 -384.48003 -384.48003 -0.025970458 -0.0042647433 0.0040179996 -0.077664632 -384.48003 0 Loop time of 0.752752 on 1 procs for 657 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 = -384.479725203 -384.480030928 -384.480030928 Force two-norm initial, final = 0.198143 6.3492e-05 Force max component initial, final = 0.186192 6.00646e-05 Final line search alpha, max atom move = 1 6.00646e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62761 | 0.62761 | 0.62761 | 0.0 | 83.38 Neigh | 0.035599 | 0.035599 | 0.035599 | 0.0 | 4.73 Comm | 0.022653 | 0.022653 | 0.022653 | 0.0 | 3.01 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.09 Other | | 0.06609 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1937258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1937258 -384.50504 -384.50504 -118.93288 40.891067 -18.185874 -379.50385 -384.50504 0 1937300 -384.50573 -384.50573 -33.095705 -42.225017 -37.971538 -19.090558 -384.50573 0 1937400 -384.50578 -384.50578 -5.4149113 -5.8139271 -5.8529014 -4.5779055 -384.50578 0 1937500 -384.50579 -384.50579 1.7465915 1.9376317 1.4914479 1.8106948 -384.50579 0 1937600 -384.50579 -384.50579 0.46426661 0.16779563 0.74002726 0.48497694 -384.50579 0 1937700 -384.50579 -384.50579 0.18590668 -0.058012677 0.25369698 0.36203573 -384.50579 0 1937800 -384.50579 -384.50579 0.029269212 0.026756137 0.051120748 0.0099307508 -384.50579 0 1937900 -384.50579 -384.50579 -0.0061831765 -0.010055644 0.0003922959 -0.0088861814 -384.50579 0 1937957 -384.50579 -384.50579 -0.0037272383 -0.010619731 -0.0075403234 0.0069783395 -384.50579 0 Loop time of 0.826698 on 1 procs for 699 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 = -384.505043354 -384.505787842 -384.505787842 Force two-norm initial, final = 0.308452 1.23556e-05 Force max component initial, final = 0.293467 8.21032e-06 Final line search alpha, max atom move = 1 8.21032e-06 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65614 | 0.65614 | 0.65614 | 0.0 | 79.37 Neigh | 0.07442 | 0.07442 | 0.07442 | 0.0 | 9.00 Comm | 0.026344 | 0.026344 | 0.026344 | 0.0 | 3.19 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.09 Other | | 0.06892 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 133 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1937957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1937957 -384.53771 -384.53771 -154.2551 60.470989 -12.780232 -510.45606 -384.53771 0 1938000 -384.53901 -384.53901 51.057798 16.723287 20.656979 115.79313 -384.53901 0 1938100 -384.53905 -384.53905 3.23748 6.7794046 6.9562479 -4.0232126 -384.53905 0 1938200 -384.53906 -384.53906 7.0248701 9.7581572 9.8823587 1.4340944 -384.53906 0 1938300 -384.53906 -384.53906 0.42425081 0.65135009 0.66381234 -0.042409998 -384.53906 0 1938400 -384.53906 -384.53906 -0.027071196 0.091235877 -0.12045071 -0.051998758 -384.53906 0 1938500 -384.53906 -384.53906 -0.010324489 0.0044850036 -0.012107528 -0.023350941 -384.53906 0 1938600 -384.53906 -384.53906 -0.01552605 -0.017773546 -0.027641337 -0.0011632656 -384.53906 0 1938700 -384.53906 -384.53906 5.2559329e-05 -0.0092200949 0.0062928091 0.0030849638 -384.53906 0 1938800 -384.53906 -384.53906 -0.00013894974 -0.0002100703 -0.00022553374 1.8754833e-05 -384.53906 0 1938900 -384.53906 -384.53906 -5.6201045e-06 9.1885037e-07 1.1621831e-05 -2.9400995e-05 -384.53906 0 1939000 -384.53906 -384.53906 1.9541385e-06 5.1639416e-07 4.3349441e-06 1.0110772e-06 -384.53906 0 1939100 -384.53906 -384.53906 3.1361691e-09 -6.8765595e-09 1.6423056e-08 -1.3798901e-10 -384.53906 0 1939133 -384.53906 -384.53906 -1.8623179e-08 -3.1687366e-08 -9.6000789e-09 -1.4582093e-08 -384.53906 0 Loop time of 1.38205 on 1 procs for 1176 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 = -384.537709131 -384.539063676 -384.539063676 Force two-norm initial, final = 0.414315 2.85416e-11 Force max component initial, final = 0.39467 2.44921e-11 Final line search alpha, max atom move = 1 2.44921e-11 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1025 | 1.1025 | 1.1025 | 0.0 | 79.77 Neigh | 0.11721 | 0.11721 | 0.11721 | 0.0 | 8.48 Comm | 0.044152 | 0.044152 | 0.044152 | 0.0 | 3.19 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.02 Modify | 0.0012844 | 0.0012844 | 0.0012844 | 0.0 | 0.09 Other | | 0.1167 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 231 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1939133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939133 -384.57767 -384.57767 -194.61604 73.900155 -18.472167 -639.27611 -384.57767 0 1939200 -384.57966 -384.57966 10.517543 -4.1820021 13.971028 21.763603 -384.57966 0 1939300 -384.57974 -384.57974 10.721868 17.579224 18.587061 -4.0006794 -384.57974 0 1939400 -384.57974 -384.57974 3.96102 5.4497077 5.5926366 0.84071569 -384.57974 0 1939500 -384.57975 -384.57975 0.69390971 1.1753683 0.77333935 0.13302153 -384.57975 0 1939600 -384.57975 -384.57975 -0.0047986435 -0.0051172843 0.047639464 -0.05691811 -384.57975 0 1939700 -384.57975 -384.57975 -0.0043880859 -0.014609332 -2.4680372e-05 0.0014697545 -384.57975 0 1939736 -384.57975 -384.57975 -0.00536513 -0.0039199611 -0.0041472685 -0.0080281602 -384.57975 0 Loop time of 0.810523 on 1 procs for 603 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 = -384.577668973 -384.579746476 -384.579746476 Force two-norm initial, final = 0.518278 7.87274e-06 Force max component initial, final = 0.494161 6.20654e-06 Final line search alpha, max atom move = 1 6.20654e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59631 | 0.59631 | 0.59631 | 0.0 | 73.57 Neigh | 0.1202 | 0.1202 | 0.1202 | 0.0 | 14.83 Comm | 0.028164 | 0.028164 | 0.028164 | 0.0 | 3.47 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.08 Other | | 0.06504 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 222 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1939736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939736 -384.62532 -384.62532 -244.6716 60.483368 -36.15822 -758.33996 -384.62532 0 1939800 -384.62821 -384.62821 -9.539712 -4.4329291 1.1919474 -25.378154 -384.62821 0 1939900 -384.62832 -384.62832 -15.418411 -24.401327 -21.093367 -0.76054036 -384.62832 0 1940000 -384.62833 -384.62833 -4.1137504 -5.8311735 -5.5929074 -0.91717011 -384.62833 0 1940100 -384.62833 -384.62833 1.2275643 1.6065169 1.4780514 0.5981246 -384.62833 0 1940200 -384.62833 -384.62833 -0.5971086 -0.96827193 -0.29044543 -0.53260843 -384.62833 0 1940300 -384.62833 -384.62833 -0.014762214 0.027772948 -0.12539802 0.053338434 -384.62833 0 1940400 -384.62833 -384.62833 0.035140969 0.040419748 0.046125072 0.018878087 -384.62833 0 1940500 -384.62833 -384.62833 -0.00034551747 -0.0028584027 8.5516877e-05 0.0017363335 -384.62833 0 1940600 -384.62833 -384.62833 -3.4013966e-06 8.2359132e-06 5.8396079e-06 -2.4279711e-05 -384.62833 0 1940700 -384.62833 -384.62833 -9.6244573e-07 -3.2634458e-07 -9.461033e-07 -1.6148893e-06 -384.62833 0 1940800 -384.62833 -384.62833 2.3697713e-08 1.5249316e-08 3.3209688e-08 2.2634135e-08 -384.62833 0 1940802 -384.62833 -384.62833 -2.605809e-09 4.6583405e-09 -4.1860831e-09 -8.2896842e-09 -384.62833 0 Loop time of 1.24885 on 1 procs for 1066 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.625323778 -384.62833371 -384.62833371 Force two-norm initial, final = 0.613662 1.03277e-11 Force max component initial, final = 0.586051 6.40711e-12 Final line search alpha, max atom move = 1 6.40711e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0105 | 1.0105 | 1.0105 | 0.0 | 80.91 Neigh | 0.090032 | 0.090032 | 0.090032 | 0.0 | 7.21 Comm | 0.039577 | 0.039577 | 0.039577 | 0.0 | 3.17 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.0011857 | 0.0011857 | 0.0011857 | 0.0 | 0.09 Other | | 0.1073 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 171 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1940802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1940802 -384.68147 -384.68147 -292.79616 30.899042 -52.608031 -856.67949 -384.68147 0 1940900 -384.68529 -384.68529 22.749713 13.005471 10.88131 44.362356 -384.68529 0 1941000 -384.68541 -384.68541 16.393402 6.685172 4.0709466 38.424087 -384.68541 0 1941100 -384.68543 -384.68543 4.2751089 1.3441995 1.3138549 10.167272 -384.68543 0 1941200 -384.68543 -384.68543 0.74965069 1.9654112 0.49870003 -0.21515914 -384.68543 0 1941300 -384.68543 -384.68543 0.5205882 1.2492932 -1.365315 1.6777863 -384.68543 0 1941400 -384.68543 -384.68543 0.013236525 -0.0034177207 -0.029333403 0.072460698 -384.68543 0 1941500 -384.68543 -384.68543 -0.098419909 -0.12582967 -0.1145655 -0.05486455 -384.68543 0 1941600 -384.68543 -384.68543 -0.0083494987 -0.006594022 -0.0085727372 -0.009881737 -384.68543 0 1941700 -384.68543 -384.68543 -2.4909102e-05 -5.1794713e-05 -2.7000247e-05 4.0676553e-06 -384.68543 0 1941800 -384.68543 -384.68543 -3.7450388e-09 -1.1278132e-08 -3.1142133e-09 3.1572284e-09 -384.68543 0 1941900 -384.68543 -384.68543 6.8389763e-09 1.0276912e-08 1.3373573e-08 -3.1335555e-09 -384.68543 0 1941910 -384.68543 -384.68543 2.0333467e-10 -2.3832201e-08 7.2868559e-09 1.7155349e-08 -384.68543 0 Loop time of 1.36479 on 1 procs for 1108 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 = -384.681469197 -384.685434718 -384.685434718 Force two-norm initial, final = 0.693414 2.35645e-11 Force max component initial, final = 0.661835 1.84021e-11 Final line search alpha, max atom move = 1 1.84021e-11 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0631 | 1.0631 | 1.0631 | 0.0 | 77.89 Neigh | 0.14082 | 0.14082 | 0.14082 | 0.0 | 10.32 Comm | 0.044882 | 0.044882 | 0.044882 | 0.0 | 3.29 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.02 Modify | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 0.09 Other | | 0.1146 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 262 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1941910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1941910 -384.74604 -384.74604 -313.84617 16.24628 -47.642266 -910.14253 -384.74604 0 1942000 -384.75057 -384.75057 -23.337449 -37.15844 -47.401823 14.547916 -384.75057 0 1942100 -384.75071 -384.75071 -19.385738 -30.900441 -34.374232 7.1174584 -384.75071 0 1942200 -384.75073 -384.75073 -3.6404974 -6.1287103 -6.0339057 1.2411238 -384.75073 0 1942300 -384.75074 -384.75074 0.10281343 1.1457267 -0.0018678187 -0.83541864 -384.75074 0 1942400 -384.75074 -384.75074 -0.80004308 0.54960226 -2.9673973 0.017665782 -384.75074 0 1942500 -384.75074 -384.75074 0.051804678 0.0034333386 0.12307928 0.028901421 -384.75074 0 1942600 -384.75074 -384.75074 -0.0014295294 0.002894301 -0.012132818 0.0049499288 -384.75074 0 1942700 -384.75074 -384.75074 -2.768977e-05 -2.7132215e-05 -2.7151509e-05 -2.8785586e-05 -384.75074 0 1942800 -384.75074 -384.75074 -9.4558183e-08 -9.6400554e-08 -1.0449029e-07 -8.2783701e-08 -384.75074 0 1942828 -384.75074 -384.75074 -1.2263185e-08 -1.8133285e-08 -1.4399327e-08 -4.2569437e-09 -384.75074 0 Loop time of 1.13401 on 1 procs for 918 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 = -384.746041656 -384.750738155 -384.750738155 Force two-norm initial, final = 0.738133 2.39403e-11 Force max component initial, final = 0.702877 1.3996e-11 Final line search alpha, max atom move = 1 1.3996e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86241 | 0.86241 | 0.86241 | 0.0 | 76.05 Neigh | 0.13915 | 0.13915 | 0.13915 | 0.0 | 12.27 Comm | 0.038211 | 0.038211 | 0.038211 | 0.0 | 3.37 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.09 Other | | 0.09308 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 254 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1942828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942828 -384.81718 -384.81718 -311.42193 15.397426 -24.146472 -925.51675 -384.81718 0 1942900 -384.82213 -384.82213 7.1457395 36.367473 32.373671 -47.303926 -384.82213 0 1943000 -384.82223 -384.82223 -9.1251413 -6.183403 -5.8240148 -15.368006 -384.82223 0 1943100 -384.82224 -384.82224 -5.2347991 -2.939037 -2.8185067 -9.9468535 -384.82224 0 1943200 -384.82224 -384.82224 0.38002048 0.76879999 -0.39536508 0.76662652 -384.82224 0 1943300 -384.82224 -384.82224 0.30444933 0.62797308 0.19347659 0.091898326 -384.82224 0 1943400 -384.82224 -384.82224 0.28086491 0.38511767 0.5121517 -0.054674631 -384.82224 0 1943500 -384.82224 -384.82224 0.47174627 0.27821329 0.10716578 1.0298597 -384.82224 0 1943600 -384.82224 -384.82224 0.27367768 0.12278897 0.27003665 0.4282074 -384.82224 0 1943700 -384.82224 -384.82224 0.089968065 0.10692402 0.10257364 0.060406532 -384.82224 0 1943800 -384.82224 -384.82224 0.018391587 0.035128421 -0.0032911406 0.02333748 -384.82224 0 1943900 -384.82224 -384.82224 0.027200257 -0.014975645 0.01101956 0.085556856 -384.82224 0 1944000 -384.82224 -384.82224 -0.018468737 -0.026212549 -0.0062232639 -0.022970399 -384.82224 0 1944100 -384.82224 -384.82224 0.0089771143 0.010333097 0.011266659 0.0053315872 -384.82224 0 1944177 -384.82224 -384.82224 -0.00045133666 -0.0007541485 -0.00061829278 1.8431294e-05 -384.82224 0 Loop time of 1.5703 on 1 procs for 1349 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.817183717 -384.822240447 -384.822240447 Force two-norm initial, final = 0.752228 7.68234e-07 Force max component initial, final = 0.714475 5.81857e-07 Final line search alpha, max atom move = 1 5.81857e-07 Iterations, force evaluations = 1349 2698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2488 | 1.2488 | 1.2488 | 0.0 | 79.52 Neigh | 0.13506 | 0.13506 | 0.13506 | 0.0 | 8.60 Comm | 0.050834 | 0.050834 | 0.050834 | 0.0 | 3.24 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.02 Modify | 0.0013683 | 0.0013683 | 0.0013683 | 0.0 | 0.09 Other | | 0.134 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 243 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1944177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1944177 -384.89143 -384.89143 -282.8142 18.835062 19.754338 -887.03199 -384.89143 0 1944200 -384.89607 -384.89607 -0.49818666 28.687487 -42.424319 12.242272 -384.89607 0 1944300 -384.89637 -384.89637 6.3920775 8.922344 -3.7912157 14.045104 -384.89637 0 1944400 -384.89639 -384.89639 -1.2569882 -2.2782043 -1.2959286 -0.19683185 -384.89639 0 1944500 -384.89639 -384.89639 -1.7879564 -2.5561267 -1.6773874 -1.130355 -384.89639 0 1944600 -384.89639 -384.89639 -0.1720513 -0.40972452 -0.078044629 -0.028384746 -384.89639 0 1944700 -384.89639 -384.89639 -0.22033926 -0.48134429 0.0046938552 -0.18436734 -384.89639 0 1944800 -384.89639 -384.89639 -0.13070832 0.05076164 -0.22306317 -0.21982343 -384.89639 0 1944900 -384.89639 -384.89639 0.0078851301 0.029166078 -0.0067741155 0.0012634276 -384.89639 0 1945000 -384.89639 -384.89639 0.0059490428 0.0035933658 0.0068090833 0.0074446792 -384.89639 0 1945100 -384.89639 -384.89639 8.057915e-05 0.00036443912 -0.00026544451 0.00014274285 -384.89639 0 1945200 -384.89639 -384.89639 1.0244254e-05 -2.9426043e-07 -1.6488688e-05 4.751571e-05 -384.89639 0 1945300 -384.89639 -384.89639 9.058529e-07 7.7100792e-07 1.3656703e-06 5.8088052e-07 -384.89639 0 1945322 -384.89639 -384.89639 1.2611371e-08 4.4830785e-09 2.0570516e-09 3.1293984e-08 -384.89639 0 Loop time of 1.34308 on 1 procs for 1145 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 = -384.891425563 -384.89638893 -384.89638893 Force two-norm initial, final = 0.723932 2.97084e-11 Force max component initial, final = 0.684515 2.41549e-11 Final line search alpha, max atom move = 1 2.41549e-11 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1413 | 1.1413 | 1.1413 | 0.0 | 84.98 Neigh | 0.041555 | 0.041555 | 0.041555 | 0.0 | 3.09 Comm | 0.039184 | 0.039184 | 0.039184 | 0.0 | 2.92 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.0012469 | 0.0012469 | 0.0012469 | 0.0 | 0.09 Other | | 0.1195 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1945322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1945322 -384.9642 -384.9642 -245.23927 6.150484 71.386949 -813.25525 -384.9642 0 1945400 -384.9686 -384.9686 2.0183047 15.318463 0.21648844 -9.4800373 -384.9686 0 1945500 -384.96864 -384.96864 -1.0281217 -2.6097777 -0.51810901 0.043521628 -384.96864 0 1945600 -384.96864 -384.96864 -1.5636323 -2.2309179 -1.0634481 -1.3965308 -384.96864 0 1945700 -384.96864 -384.96864 0.031628122 -0.001060159 0.1974034 -0.10145888 -384.96864 0 1945800 -384.96864 -384.96864 -0.016838792 0.12636088 -0.20360044 0.026723181 -384.96864 0 1945900 -384.96864 -384.96864 0.046331937 -0.0019436474 -0.0038658535 0.14480531 -384.96864 0 1946000 -384.96864 -384.96864 0.011602327 -0.027849404 0.043032025 0.01962436 -384.96864 0 1946076 -384.96864 -384.96864 0.0095537891 0.044075202 -0.031672886 0.016259052 -384.96864 0 Loop time of 0.896057 on 1 procs for 754 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 = -384.964200766 -384.968641875 -384.968641875 Force two-norm initial, final = 0.668703 4.40954e-05 Force max component initial, final = 0.627384 3.39864e-05 Final line search alpha, max atom move = 1 3.39864e-05 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73767 | 0.73767 | 0.73767 | 0.0 | 82.32 Neigh | 0.049593 | 0.049593 | 0.049593 | 0.0 | 5.53 Comm | 0.027722 | 0.027722 | 0.027722 | 0.0 | 3.09 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.10 Other | | 0.07997 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 91 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1946076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946076 -385.03056 -385.03056 -204.64115 -27.776427 120.30944 -706.45646 -385.03056 0 1946100 -385.03389 -385.03389 -6.761155 49.956273 -61.673699 -8.566039 -385.03389 0 1946200 -385.03412 -385.03412 -0.5581844 0.69653164 -2.1376237 -0.23346115 -385.03412 0 1946300 -385.03413 -385.03413 0.47705696 0.47970378 0.51411047 0.43735663 -385.03413 0 1946400 -385.03413 -385.03413 -0.28801451 -0.39910006 -0.345495 -0.11944848 -385.03413 0 1946500 -385.03413 -385.03413 -0.01551638 -0.094371296 -0.048100866 0.095923021 -385.03413 0 1946600 -385.03413 -385.03413 -0.07180341 -0.068788528 -0.083710668 -0.062911035 -385.03413 0 1946700 -385.03413 -385.03413 0.0019323562 0.0083003291 0.0024589339 -0.0049621943 -385.03413 0 1946800 -385.03413 -385.03413 -5.7645653e-07 6.9136916e-06 -7.7075548e-06 -9.3550639e-07 -385.03413 0 1946900 -385.03413 -385.03413 -4.4646422e-09 2.2791156e-08 1.6834123e-08 -5.3019205e-08 -385.03413 0 1946992 -385.03413 -385.03413 2.1484352e-09 1.9522645e-08 -1.4594305e-10 -1.2931397e-08 -385.03413 0 Loop time of 1.04239 on 1 procs for 916 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.030555444 -385.03413297 -385.03413297 Force two-norm initial, final = 0.588985 1.89615e-11 Force max component initial, final = 0.544852 1.50516e-11 Final line search alpha, max atom move = 1 1.50516e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88141 | 0.88141 | 0.88141 | 0.0 | 84.56 Neigh | 0.030623 | 0.030623 | 0.030623 | 0.0 | 2.94 Comm | 0.031592 | 0.031592 | 0.031592 | 0.0 | 3.03 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 0.10 Other | | 0.09747 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22466 ave 22466 max 22466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22466 Ave neighs/atom = 193.672 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1946992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946992 -385.08582 -385.08582 -162.01238 -78.546839 162.16932 -569.65962 -385.08582 0 1947000 -385.0877 -385.0877 -80.571399 90.759293 -48.021826 -284.45166 -385.0877 0 1947100 -385.08828 -385.08828 -3.2575156 -3.3541446 3.8755886 -10.293991 -385.08828 0 1947200 -385.08828 -385.08828 1.8467452 1.0679085 3.2551645 1.2171624 -385.08828 0 1947300 -385.08829 -385.08829 -0.036389995 -0.16252748 -0.032249569 0.085607066 -385.08829 0 1947400 -385.08829 -385.08829 -0.0084061779 -0.013250504 -0.012642951 0.00067492235 -385.08829 0 1947500 -385.08829 -385.08829 -0.0005655633 -0.00033914901 -0.0046902656 0.0033327247 -385.08829 0 1947586 -385.08829 -385.08829 -0.00018499016 -0.00029306923 -0.0001605292 -0.00010137205 -385.08829 0 Loop time of 0.747639 on 1 procs for 594 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 = -385.085815561 -385.088285136 -385.088285136 Force two-norm initial, final = 0.490178 3.38386e-07 Force max component initial, final = 0.439258 2.25934e-07 Final line search alpha, max atom move = 1 2.25934e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6119 | 0.6119 | 0.6119 | 0.0 | 81.84 Neigh | 0.027115 | 0.027115 | 0.027115 | 0.0 | 3.63 Comm | 0.029644 | 0.029644 | 0.029644 | 0.0 | 3.97 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.09 Other | | 0.07818 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1947586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947586 -385.12622 -385.12622 -116.68467 -136.68037 196.78287 -410.15652 -385.12622 0 1947600 -385.12733 -385.12733 -50.280315 -50.869371 -14.257727 -85.713847 -385.12733 0 1947700 -385.12755 -385.12755 -3.5015924 -10.542134 2.570723 -2.5333657 -385.12755 0 1947800 -385.12755 -385.12755 0.35282008 0.098468071 0.63294101 0.32705117 -385.12755 0 1947900 -385.12755 -385.12755 0.17773494 0.1870896 0.061965866 0.28414936 -385.12755 0 1948000 -385.12755 -385.12755 0.35823355 0.2240254 0.63335089 0.21732435 -385.12755 0 1948100 -385.12755 -385.12755 0.027864878 0.0358785 0.067403079 -0.019686944 -385.12755 0 1948200 -385.12755 -385.12755 0.076880454 0.098164328 0.10792684 0.02455019 -385.12755 0 1948300 -385.12755 -385.12755 -0.0034127186 -0.0025719281 0.0033255775 -0.010991805 -385.12755 0 1948400 -385.12755 -385.12755 0.038765819 0.046303857 0.02784587 0.042147728 -385.12755 0 1948500 -385.12755 -385.12755 -0.0019921254 -0.011894835 -0.0066428299 0.012561289 -385.12755 0 1948600 -385.12755 -385.12755 -0.0076034678 -0.012312979 -0.0095650753 -0.0009323491 -385.12755 0 1948700 -385.12755 -385.12755 -7.2870625e-06 0.00015511962 -0.00026422855 8.7247738e-05 -385.12755 0 1948749 -385.12755 -385.12755 3.3914459e-07 -1.657705e-05 1.7080935e-05 5.135482e-07 -385.12755 0 Loop time of 1.35853 on 1 procs for 1163 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 = -385.126218468 -385.127546218 -385.127546218 Force two-norm initial, final = 0.386221 1.89044e-08 Force max component initial, final = 0.316214 1.31638e-08 Final line search alpha, max atom move = 1 1.31638e-08 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1608 | 1.1608 | 1.1608 | 0.0 | 85.44 Neigh | 0.034357 | 0.034357 | 0.034357 | 0.0 | 2.53 Comm | 0.037293 | 0.037293 | 0.037293 | 0.0 | 2.75 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.02 Modify | 0.0012136 | 0.0012136 | 0.0012136 | 0.0 | 0.09 Other | | 0.1246 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22482 ave 22482 max 22482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22482 Ave neighs/atom = 193.81 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 : 1948749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1948749 -385.14966 -385.14966 -65.825338 -189.76321 224.74051 -232.45331 -385.14966 0 1948800 -385.15014 -385.15014 58.204882 28.410835 56.02069 90.183121 -385.15014 0 1948900 -385.15016 -385.15016 3.8552179 3.348448 4.8027982 3.4144076 -385.15016 0 1949000 -385.15016 -385.15016 0.27771975 -0.025041324 0.54863148 0.30956911 -385.15016 0 1949100 -385.15016 -385.15016 -0.18781104 -0.09511469 -0.3092483 -0.15907014 -385.15016 0 1949200 -385.15016 -385.15016 -0.0044331364 -0.0055231812 0.0044882707 -0.012264499 -385.15016 0 1949300 -385.15016 -385.15016 0.00055469994 0.00077886411 0.00038324808 0.00050198764 -385.15016 0 1949400 -385.15016 -385.15016 6.3111953e-05 9.4938398e-05 6.8648137e-05 2.5749323e-05 -385.15016 0 1949500 -385.15016 -385.15016 2.9430674e-08 8.3049453e-08 -2.1874012e-08 2.7116581e-08 -385.15016 0 1949536 -385.15016 -385.15016 -1.7804257e-08 -4.0276559e-08 1.7870381e-08 -3.1006594e-08 -385.15016 0 Loop time of 0.91363 on 1 procs for 787 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 = -385.149662577 -385.150156963 -385.150156963 Force two-norm initial, final = 0.297799 4.19072e-11 Force max component initial, final = 0.179192 3.10519e-11 Final line search alpha, max atom move = 1 3.10519e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78225 | 0.78225 | 0.78225 | 0.0 | 85.62 Neigh | 0.017382 | 0.017382 | 0.017382 | 0.0 | 1.90 Comm | 0.027456 | 0.027456 | 0.027456 | 0.0 | 3.01 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.10 Other | | 0.08545 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 1949536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949536 -385.15651 -385.15651 -18.811019 -233.94129 243.01789 -65.50966 -385.15651 0 1949600 -385.15662 -385.15662 -0.29002464 1.1812769 -0.73253584 -1.318815 -385.15662 0 1949700 -385.15662 -385.15662 0.30777399 0.36011251 0.24249138 0.3207181 -385.15662 0 1949800 -385.15662 -385.15662 0.46600022 0.55783069 0.47285685 0.36731313 -385.15662 0 1949900 -385.15662 -385.15662 0.011258004 0.061852718 -0.097743826 0.06966512 -385.15662 0 1950000 -385.15662 -385.15662 0.0062833412 0.0097364288 0.0008964782 0.0082171167 -385.15662 0 1950100 -385.15662 -385.15662 0.00020483963 0.00023663591 0.00017214989 0.00020573311 -385.15662 0 1950200 -385.15662 -385.15662 5.133352e-06 5.1541355e-06 2.7855879e-06 7.4603325e-06 -385.15662 0 1950211 -385.15662 -385.15662 -8.3719852e-07 4.7684846e-06 -4.7102885e-06 -2.5697917e-06 -385.15662 0 Loop time of 0.725415 on 1 procs for 675 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 = -385.156510983 -385.156617938 -385.156617938 Force two-norm initial, final = 0.265948 1.01278e-08 Force max component initial, final = 0.187322 3.67664e-09 Final line search alpha, max atom move = 1 3.67664e-09 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62805 | 0.62805 | 0.62805 | 0.0 | 86.58 Neigh | 0.0077679 | 0.0077679 | 0.0077679 | 0.0 | 1.07 Comm | 0.021143 | 0.021143 | 0.021143 | 0.0 | 2.91 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.10 Other | | 0.06756 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 1950211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950211 -385.14933 -385.14933 19.507201 -262.67936 250.32125 70.879719 -385.14933 0 1950300 -385.14944 -385.14944 1.3102154 1.9436458 0.17920833 1.8077922 -385.14944 0 1950400 -385.14944 -385.14944 0.312226 -0.19599641 0.59445715 0.53821725 -385.14944 0 1950500 -385.14944 -385.14944 0.11401465 -0.023297775 0.28254928 0.082792448 -385.14944 0 1950600 -385.14944 -385.14944 0.022754539 0.085440694 -0.10515409 0.087977017 -385.14944 0 1950700 -385.14944 -385.14944 0.0024537757 -0.0084595174 0.007481609 0.0083392353 -385.14944 0 1950800 -385.14944 -385.14944 6.1789208e-06 7.4421209e-06 5.8476639e-06 5.2469776e-06 -385.14944 0 1950836 -385.14944 -385.14944 2.4030876e-06 1.5346072e-06 5.2642401e-06 4.1041562e-07 -385.14944 0 Loop time of 0.682426 on 1 procs for 625 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 = -385.14933003 -385.149444165 -385.149444165 Force two-norm initial, final = 0.286081 5.59796e-09 Force max component initial, final = 0.202474 4.05649e-09 Final line search alpha, max atom move = 1 4.05649e-09 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5914 | 0.5914 | 0.5914 | 0.0 | 86.66 Neigh | 0.0067461 | 0.0067461 | 0.0067461 | 0.0 | 0.99 Comm | 0.019934 | 0.019934 | 0.019934 | 0.0 | 2.92 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.10 Other | | 0.06355 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 1950836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950836 -385.13203 -385.13203 41.622834 -273.78891 242.42117 156.23625 -385.13203 0 1950900 -385.13232 -385.13232 6.11376 3.184357 19.223971 -4.0670484 -385.13232 0 1951000 -385.13232 -385.13232 -1.4307169 -2.0287387 -0.70424547 -1.5591666 -385.13232 0 1951100 -385.13232 -385.13232 0.027329528 -0.24288867 0.17528178 0.14959547 -385.13232 0 1951200 -385.13232 -385.13232 0.017700682 0.054177398 -0.0057941591 0.0047188063 -385.13232 0 1951300 -385.13232 -385.13232 0.012770813 0.021856366 0.015432514 0.0010235601 -385.13232 0 1951400 -385.13232 -385.13232 0.00015519067 0.00014170481 0.00014855318 0.00017531402 -385.13232 0 1951500 -385.13232 -385.13232 1.2187868e-06 -3.6145723e-07 8.4474995e-07 3.1730676e-06 -385.13232 0 1951600 -385.13232 -385.13232 4.4782277e-10 -2.8089039e-09 9.0011737e-10 3.2522549e-09 -385.13232 0 1951657 -385.13232 -385.13232 -9.7308775e-09 -5.7182561e-09 -2.882003e-08 5.3456539e-09 -385.13232 0 Loop time of 0.934878 on 1 procs for 821 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 = -385.132030749 -385.132317262 -385.132317262 Force two-norm initial, final = 0.311122 2.32339e-11 Force max component initial, final = 0.211043 2.22101e-11 Final line search alpha, max atom move = 1 2.22101e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81371 | 0.81371 | 0.81371 | 0.0 | 87.04 Neigh | 0.0057752 | 0.0057752 | 0.0057752 | 0.0 | 0.62 Comm | 0.026741 | 0.026741 | 0.026741 | 0.0 | 2.86 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.10 Other | | 0.08756 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 1951657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1951657 -385.13549 -385.13549 -12.55815 -1.1931535 3.6809873 -40.162284 -385.13549 0 1951700 -385.1355 -385.1355 -2.0533141 -3.4197712 -4.5511008 1.8109298 -385.1355 0 1951800 -385.1355 -385.1355 0.22297054 0.17425692 0.15993957 0.33471514 -385.1355 0 1951900 -385.1355 -385.1355 0.0018964973 0.0062358228 -0.0009679179 0.00042158702 -385.1355 0 1952000 -385.1355 -385.1355 0.0042792151 0.008294545 -0.0061139216 0.010657022 -385.1355 0 1952100 -385.1355 -385.1355 4.4974876e-06 -9.526569e-05 -5.9545394e-05 0.00016830355 -385.1355 0 1952200 -385.1355 -385.1355 2.1232716e-07 6.343415e-07 2.9688288e-07 -2.9424291e-07 -385.1355 0 1952261 -385.1355 -385.1355 7.5826783e-09 1.2343946e-08 2.4349166e-08 -1.3945077e-08 -385.1355 0 Loop time of 0.637556 on 1 procs for 604 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 = -385.135486093 -385.135497548 -385.135497548 Force two-norm initial, final = 0.0331092 2.57223e-11 Force max component initial, final = 0.0309598 1.87695e-11 Final line search alpha, max atom move = 1 1.87695e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56084 | 0.56084 | 0.56084 | 0.0 | 87.97 Neigh | 0.0016501 | 0.0016501 | 0.0016501 | 0.0 | 0.26 Comm | 0.016864 | 0.016864 | 0.016864 | 0.0 | 2.65 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.10 Other | | 0.05748 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 1952261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1952261 -385.11221 -385.11221 54.79879 -254.3113 224.98182 193.72585 -385.11221 0 1952300 -385.11261 -385.11261 -2.3862358 2.1809239 -4.2693256 -5.0703059 -385.11261 0 1952400 -385.11262 -385.11262 -0.56917321 0.56939579 -2.9630523 0.6861369 -385.11262 0 1952500 -385.11262 -385.11262 0.19715007 0.32865152 0.57118944 -0.30839075 -385.11262 0 1952600 -385.11262 -385.11262 0.25963484 0.36522284 -0.038582227 0.4522639 -385.11262 0 1952700 -385.11262 -385.11262 0.0017448964 -0.00067209659 0.0013818514 0.0045249343 -385.11262 0 1952800 -385.11262 -385.11262 -0.0011753313 -0.0021723036 -0.0011458365 -0.0002078538 -385.11262 0 1952900 -385.11262 -385.11262 5.6408062e-07 8.0779659e-06 5.484721e-06 -1.1870445e-05 -385.11262 0 1953000 -385.11262 -385.11262 -4.3341425e-08 -1.5776479e-07 1.4190463e-07 -1.1416411e-07 -385.11262 0 1953080 -385.11262 -385.11262 2.8053502e-09 1.5306501e-09 -4.1884878e-09 1.1073888e-08 -385.11262 0 Loop time of 0.780265 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.11220695 -385.112617978 -385.112617978 Force two-norm initial, final = 0.309046 9.65867e-12 Force max component initial, final = 0.196038 8.53577e-12 Final line search alpha, max atom move = 1 8.53577e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67983 | 0.67983 | 0.67983 | 0.0 | 87.13 Neigh | 0.0080614 | 0.0080614 | 0.0080614 | 0.0 | 1.03 Comm | 0.022669 | 0.022669 | 0.022669 | 0.0 | 2.91 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.10 Other | | 0.06878 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1953080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953080 -385.08652 -385.08652 80.038752 -182.01969 199.34476 222.79119 -385.08652 0 1953100 -385.08695 -385.08695 6.3514053 -15.634681 14.512789 20.176108 -385.08695 0 1953200 -385.08698 -385.08698 -1.9205225 1.3969577 -3.4065762 -3.7519492 -385.08698 0 1953300 -385.08698 -385.08698 -0.38654818 -0.29375212 -0.23145811 -0.63443431 -385.08698 0 1953400 -385.08698 -385.08698 -0.20439286 -0.29990496 -0.13346564 -0.17980799 -385.08698 0 1953500 -385.08698 -385.08698 -0.011268038 0.043153774 -0.022742617 -0.054215271 -385.08698 0 1953600 -385.08698 -385.08698 0.0097467467 0.012225138 0.007619026 0.0093960763 -385.08698 0 1953700 -385.08698 -385.08698 -0.0014813526 -0.0014713739 -0.0016393702 -0.0013333138 -385.08698 0 1953800 -385.08698 -385.08698 -1.3649424e-06 9.3529381e-06 -3.5504104e-05 2.2056339e-05 -385.08698 0 1953900 -385.08698 -385.08698 -2.6403416e-08 -5.3075142e-08 2.5767494e-08 -5.1902601e-08 -385.08698 0 1954000 -385.08698 -385.08698 5.224625e-08 6.8215081e-08 5.1295474e-08 3.7228195e-08 -385.08698 0 1954025 -385.08698 -385.08698 1.6045987e-09 2.2831286e-09 6.5266022e-09 -3.9959346e-09 -385.08698 0 Loop time of 0.939919 on 1 procs for 945 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 = -385.086523563 -385.086983795 -385.086983795 Force two-norm initial, final = 0.280369 7.40778e-12 Force max component initial, final = 0.171751 5.03094e-12 Final line search alpha, max atom move = 1 5.03094e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80834 | 0.80834 | 0.80834 | 0.0 | 86.00 Neigh | 0.019677 | 0.019677 | 0.019677 | 0.0 | 2.09 Comm | 0.027655 | 0.027655 | 0.027655 | 0.0 | 2.94 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.09 Other | | 0.08316 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1954025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1954025 -385.06094 -385.06094 109.27853 -80.661836 167.41902 241.07842 -385.06094 0 1954100 -385.06138 -385.06138 -4.0855029 -2.1463997 -7.9878351 -2.1222739 -385.06138 0 1954200 -385.06138 -385.06138 0.089888413 0.040265152 0.27007821 -0.040678119 -385.06138 0 1954300 -385.06138 -385.06138 0.14620664 -0.099735161 0.10710803 0.43124706 -385.06138 0 1954400 -385.06138 -385.06138 0.11326352 0.096676017 0.14052841 0.10258613 -385.06138 0 1954500 -385.06138 -385.06138 -0.02954735 -0.016775828 -0.043101435 -0.028764788 -385.06138 0 1954600 -385.06138 -385.06138 0.00078933727 0.00093580806 0.0015560835 -0.00012387971 -385.06138 0 1954700 -385.06138 -385.06138 2.0361074e-05 -8.5737418e-05 0.0001204534 2.6367234e-05 -385.06138 0 1954800 -385.06138 -385.06138 7.1227366e-09 1.9929056e-08 2.0285719e-08 -1.8846565e-08 -385.06138 0 1954886 -385.06138 -385.06138 -9.7049275e-09 -3.0036141e-08 -1.6686621e-08 1.7607979e-08 -385.06138 0 Loop time of 0.888737 on 1 procs for 861 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 = -385.060943031 -385.061383934 -385.061383934 Force two-norm initial, final = 0.246228 3.00616e-11 Force max component initial, final = 0.185863 2.31621e-11 Final line search alpha, max atom move = 1 2.31621e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77649 | 0.77649 | 0.77649 | 0.0 | 87.37 Neigh | 0.014908 | 0.014908 | 0.014908 | 0.0 | 1.68 Comm | 0.024028 | 0.024028 | 0.024028 | 0.0 | 2.70 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.09 Other | | 0.07237 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 1954886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1954886 -385.03799 -385.03799 123.34798 0.84736302 128.35242 240.84416 -385.03799 0 1954900 -385.03831 -385.03831 -74.669497 -26.496525 -98.365966 -99.146001 -385.03831 0 1955000 -385.03836 -385.03836 -8.5349561 -9.1235568 -9.0584582 -7.4228534 -385.03836 0 1955100 -385.03836 -385.03836 0.4641985 0.22071158 0.32903105 0.84285288 -385.03836 0 1955200 -385.03836 -385.03836 0.054434178 0.098071779 0.065305364 -7.4608106e-05 -385.03836 0 1955300 -385.03836 -385.03836 -1.0681166e-06 -0.0020143013 -8.948406e-05 0.002100581 -385.03836 0 1955398 -385.03836 -385.03836 -1.3026801e-06 7.5919549e-06 -7.1409146e-06 -4.3590806e-06 -385.03836 0 Loop time of 0.545431 on 1 procs for 512 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 = -385.037992973 -385.038362264 -385.038362264 Force two-norm initial, final = 0.220238 9.82591e-09 Force max component initial, final = 0.185701 5.85465e-09 Final line search alpha, max atom move = 1 5.85465e-09 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45466 | 0.45466 | 0.45466 | 0.0 | 83.36 Neigh | 0.028417 | 0.028417 | 0.028417 | 0.0 | 5.21 Comm | 0.01656 | 0.01656 | 0.01656 | 0.0 | 3.04 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.10 Other | | 0.04513 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 62 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 : 1955398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1955398 -385.02028 -385.02028 108.40649 35.045557 82.684435 207.48948 -385.02028 0 1955400 -385.0203 -385.0203 1.3572955 25.865439 12.758491 -34.552044 -385.0203 0 1955500 -385.0205 -385.0205 1.5050902 1.9218999 1.0625617 1.5308088 -385.0205 0 1955600 -385.0205 -385.0205 0.33303396 0.49210279 -0.08097654 0.58797564 -385.0205 0 1955700 -385.0205 -385.0205 0.10319657 0.34996715 -0.075142171 0.034764731 -385.0205 0 1955800 -385.0205 -385.0205 0.20399809 0.051848756 0.25864687 0.30149863 -385.0205 0 1955900 -385.0205 -385.0205 -0.0025333023 -0.0017863282 -0.0031260264 -0.0026875523 -385.0205 0 1955983 -385.0205 -385.0205 0.00021083822 0.00016178372 0.00048824968 -1.7518739e-05 -385.0205 0 Loop time of 0.588857 on 1 procs for 585 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 = -385.020281176 -385.020502082 -385.020502082 Force two-norm initial, final = 0.180662 3.97916e-07 Force max component initial, final = 0.160003 3.76555e-07 Final line search alpha, max atom move = 1 3.76555e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50757 | 0.50757 | 0.50757 | 0.0 | 86.20 Neigh | 0.01218 | 0.01218 | 0.01218 | 0.0 | 2.07 Comm | 0.017143 | 0.017143 | 0.017143 | 0.0 | 2.91 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.09 Other | | 0.0513 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1955983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1955983 -385.01006 -385.01006 68.443353 37.872478 31.908684 135.5489 -385.01006 0 1956000 -385.01012 -385.01012 -7.0574235 -5.4190774 -11.017497 -4.7356965 -385.01012 0 1956100 -385.01013 -385.01013 -2.5705657 0.15804315 1.6776973 -9.5474375 -385.01013 0 1956200 -385.01013 -385.01013 -0.37030276 -0.24839288 -0.25458269 -0.60793269 -385.01013 0 1956300 -385.01013 -385.01013 -0.15574107 -0.14802511 -0.18625059 -0.13294749 -385.01013 0 1956400 -385.01013 -385.01013 -0.058360463 -0.10216829 -0.036976584 -0.035936509 -385.01013 0 1956500 -385.01013 -385.01013 -0.014638146 0.021163429 -0.039857489 -0.02522038 -385.01013 0 1956600 -385.01013 -385.01013 -0.014994418 0.00020517326 -0.075139847 0.029951419 -385.01013 0 1956700 -385.01013 -385.01013 0.022922919 -0.0068985946 0.074355233 0.0013121167 -385.01013 0 1956800 -385.01013 -385.01013 -0.00029780302 -0.00043046653 -0.0001229221 -0.00034002041 -385.01013 0 1956900 -385.01013 -385.01013 -1.8072616e-07 -1.7928245e-06 1.8578684e-06 -6.0722247e-07 -385.01013 0 1957000 -385.01013 -385.01013 3.7520868e-09 -6.208808e-09 1.0588716e-08 6.8763527e-09 -385.01013 0 1957070 -385.01013 -385.01013 1.9732723e-09 -1.6373468e-10 9.7870595e-10 5.1048455e-09 -385.01013 0 Loop time of 1.08561 on 1 procs for 1087 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 = -385.010062802 -385.010132931 -385.010132931 Force two-norm initial, final = 0.113862 4.63154e-12 Force max component initial, final = 0.104538 3.93692e-12 Final line search alpha, max atom move = 1 3.93692e-12 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94469 | 0.94469 | 0.94469 | 0.0 | 87.02 Neigh | 0.012875 | 0.012875 | 0.012875 | 0.0 | 1.19 Comm | 0.031092 | 0.031092 | 0.031092 | 0.0 | 2.86 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.09 Other | | 0.09571 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 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 : 1957070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957070 -385.00838 -385.00838 12.331749 25.212551 -21.166388 32.949085 -385.00838 0 1957100 -385.00839 -385.00839 -3.3667923 -8.6216301 3.9800832 -5.45883 -385.00839 0 1957200 -385.00839 -385.00839 -0.77236346 0.043902115 -1.0934695 -1.267523 -385.00839 0 1957300 -385.00839 -385.00839 0.038701498 -0.0095842243 -0.0089000152 0.13458873 -385.00839 0 1957400 -385.00839 -385.00839 0.039207143 -0.04824266 0.065911912 0.099952176 -385.00839 0 1957500 -385.00839 -385.00839 -0.027472658 -0.023510548 -0.046845981 -0.012061446 -385.00839 0 1957600 -385.00839 -385.00839 -0.00074732249 -0.0042361894 0.0026645771 -0.00067035516 -385.00839 0 1957700 -385.00839 -385.00839 -0.00010901639 -0.00020082869 -0.00011793526 -8.2852197e-06 -385.00839 0 1957800 -385.00839 -385.00839 -1.0117153e-05 -1.044886e-05 -9.9866859e-06 -9.9159141e-06 -385.00839 0 1957880 -385.00839 -385.00839 1.1759355e-08 -1.4016425e-08 2.1605243e-08 2.7689248e-08 -385.00839 0 Loop time of 0.803533 on 1 procs for 810 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 = -385.008375558 -385.008386329 -385.008386329 Force two-norm initial, final = 0.0374558 3.03965e-11 Force max component initial, final = 0.0254128 2.13557e-11 Final line search alpha, max atom move = 1 2.13557e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70722 | 0.70722 | 0.70722 | 0.0 | 88.01 Neigh | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.10 Comm | 0.022555 | 0.022555 | 0.022555 | 0.0 | 2.81 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.09 Other | | 0.07203 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1957880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957880 -385.01458 -385.01458 -54.852847 -3.7019912 -73.798447 -87.058104 -385.01458 0 1957900 -385.01466 -385.01466 0.7548203 -0.54443986 6.9886628 -4.1797621 -385.01466 0 1958000 -385.01467 -385.01467 1.2821812 -0.034364394 4.3756677 -0.49475973 -385.01467 0 1958100 -385.01467 -385.01467 1.1513914 0.54069339 0.77852131 2.1349594 -385.01467 0 1958200 -385.01467 -385.01467 0.6130068 0.78375213 0.28861348 0.76665479 -385.01467 0 1958300 -385.01467 -385.01467 0.1137599 0.16646597 0.023880713 0.15093301 -385.01467 0 1958400 -385.01467 -385.01467 0.19412428 0.37600728 -0.08402229 0.29038786 -385.01467 0 1958489 -385.01467 -385.01467 -0.041901496 -0.0084398102 -0.085320825 -0.031943851 -385.01467 0 Loop time of 0.610568 on 1 procs for 609 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 = -385.014579524 -385.014672232 -385.014672232 Force two-norm initial, final = 0.094422 8.81916e-05 Force max component initial, final = 0.0671464 6.58044e-05 Final line search alpha, max atom move = 1 6.58044e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53061 | 0.53061 | 0.53061 | 0.0 | 86.90 Neigh | 0.0087035 | 0.0087035 | 0.0087035 | 0.0 | 1.43 Comm | 0.017409 | 0.017409 | 0.017409 | 0.0 | 2.85 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.09 Other | | 0.05318 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 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 : 1958489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1958489 -385.02703 -385.02703 -121.85497 -22.699296 -126.07278 -216.79284 -385.02703 0 1958500 -385.0273 -385.0273 -42.049839 -114.06681 -19.09068 7.0079704 -385.0273 0 1958600 -385.02736 -385.02736 -0.88572193 -0.16141233 -0.90132677 -1.5944267 -385.02736 0 1958700 -385.02736 -385.02736 0.5883769 0.95810257 0.84269319 -0.035665067 -385.02736 0 1958800 -385.02736 -385.02736 0.38337664 -0.0079972141 0.32927665 0.82885048 -385.02736 0 1958900 -385.02736 -385.02736 0.14924227 0.10924008 0.00665281 0.33183391 -385.02736 0 1959000 -385.02736 -385.02736 -0.079810795 -0.081449463 -0.059348187 -0.098634735 -385.02736 0 1959100 -385.02736 -385.02736 -0.099692522 -0.14072542 -0.10249894 -0.055853207 -385.02736 0 1959105 -385.02736 -385.02736 0.06827756 0.075549294 0.11041817 0.018865215 -385.02736 0 Loop time of 0.624013 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 = -385.027031165 -385.027360388 -385.027360388 Force two-norm initial, final = 0.202955 0.000123108 Force max component initial, final = 0.167199 8.51489e-05 Final line search alpha, max atom move = 1 8.51489e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53341 | 0.53341 | 0.53341 | 0.0 | 85.48 Neigh | 0.018015 | 0.018015 | 0.018015 | 0.0 | 2.89 Comm | 0.018169 | 0.018169 | 0.018169 | 0.0 | 2.91 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.10 Other | | 0.05368 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22458 ave 22458 max 22458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22458 Ave neighs/atom = 193.603 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 : 1959105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1959105 -385.04416 -385.04416 -158.79298 9.400593 -170.38354 -315.396 -385.04416 0 1959200 -385.04477 -385.04477 1.3702726 1.1903931 1.3348412 1.5855833 -385.04477 0 1959300 -385.04477 -385.04477 0.33797366 0.24523086 0.66932614 0.099363981 -385.04477 0 1959400 -385.04477 -385.04477 0.64951789 0.82636133 -0.097529013 1.2197213 -385.04477 0 1959500 -385.04477 -385.04477 -0.37950225 -0.39228169 -0.90733002 0.16110495 -385.04477 0 1959600 -385.04477 -385.04477 -0.0031360912 -0.003709666 -0.011604266 0.0059056584 -385.04477 0 1959700 -385.04477 -385.04477 -3.4247215e-05 7.9429808e-06 7.8876967e-05 -0.00018956159 -385.04477 0 1959800 -385.04477 -385.04477 -1.3137695e-06 -1.1044121e-05 -1.5439516e-05 2.2542328e-05 -385.04477 0 1959857 -385.04477 -385.04477 -8.9222762e-06 -9.5190711e-06 -8.9314337e-06 -8.3163238e-06 -385.04477 0 Loop time of 0.775915 on 1 procs for 752 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 = -385.044164754 -385.044772719 -385.044772719 Force two-norm initial, final = 0.286641 1.22492e-08 Force max component initial, final = 0.243212 7.33865e-09 Final line search alpha, max atom move = 1 7.33865e-09 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66258 | 0.66258 | 0.66258 | 0.0 | 85.39 Neigh | 0.022887 | 0.022887 | 0.022887 | 0.0 | 2.95 Comm | 0.022762 | 0.022762 | 0.022762 | 0.0 | 2.93 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.09 Other | | 0.06677 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 1959857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1959857 -385.06439 -385.06439 -163.88418 87.386398 -210.81065 -368.22829 -385.06439 0 1959900 -385.0651 -385.0651 5.0876029 39.591708 13.71535 -38.044249 -385.0651 0 1960000 -385.06516 -385.06516 -3.2902675 3.9258781 -9.5172092 -4.2794714 -385.06516 0 1960100 -385.06517 -385.06517 -0.39376056 -1.6998142 0.34689509 0.17163739 -385.06517 0 1960200 -385.06517 -385.06517 -0.22202191 0.17072252 -0.67354144 -0.16324681 -385.06517 0 1960300 -385.06517 -385.06517 0.0054662642 0.0076389631 0.012245956 -0.0034861265 -385.06517 0 1960400 -385.06517 -385.06517 0.0023032079 -0.0010007935 0.0037789318 0.0041314853 -385.06517 0 1960500 -385.06517 -385.06517 0.00026232331 0.00022770066 0.00020882258 0.00035044669 -385.06517 0 1960600 -385.06517 -385.06517 -3.5638536e-06 -3.0459154e-05 1.767358e-05 2.0940128e-06 -385.06517 0 1960634 -385.06517 -385.06517 4.4516185e-08 5.6894773e-08 4.9944106e-08 2.6709675e-08 -385.06517 0 Loop time of 0.816637 on 1 procs for 777 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 = -385.064391888 -385.065165498 -385.065165498 Force two-norm initial, final = 0.344368 6.48632e-11 Force max component initial, final = 0.283904 4.38503e-11 Final line search alpha, max atom move = 1 4.38503e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69575 | 0.69575 | 0.69575 | 0.0 | 85.20 Neigh | 0.025697 | 0.025697 | 0.025697 | 0.0 | 3.15 Comm | 0.023834 | 0.023834 | 0.023834 | 0.0 | 2.92 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.09 Other | | 0.07046 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1960634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1960634 -385.08526 -385.08526 -139.56959 174.54493 -241.07193 -352.18179 -385.08526 0 1960700 -385.08598 -385.08598 -2.2606408 -1.3400273 -6.8454241 1.4035291 -385.08598 0 1960800 -385.086 -385.086 0.71612904 1.2996949 0.39131771 0.4573745 -385.086 0 1960900 -385.086 -385.086 0.28846183 1.1147402 -0.072892332 -0.17646243 -385.086 0 1961000 -385.086 -385.086 -0.37607448 -0.37582473 -1.4414996 0.68910087 -385.086 0 1961100 -385.086 -385.086 -0.035764034 -0.032845276 -0.063891449 -0.010555378 -385.086 0 1961200 -385.086 -385.086 -0.016408216 -0.020892578 -0.011888627 -0.016443444 -385.086 0 1961300 -385.086 -385.086 0.0035982025 0.0045599406 0.014565735 -0.0083310683 -385.086 0 1961400 -385.086 -385.086 -5.8066589e-06 -0.00029341069 -0.00030019214 0.00057618286 -385.086 0 1961500 -385.086 -385.086 -2.4421246e-09 -2.7248108e-08 7.6813518e-09 1.2240382e-08 -385.086 0 1961554 -385.086 -385.086 -2.0896552e-08 -2.4369607e-08 -1.7645425e-08 -2.0674624e-08 -385.086 0 Loop time of 1.10502 on 1 procs for 920 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 = -385.085262712 -385.0860032 -385.0860032 Force two-norm initial, final = 0.364196 3.10327e-11 Force max component initial, final = 0.271483 1.87773e-11 Final line search alpha, max atom move = 1 1.87773e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93236 | 0.93236 | 0.93236 | 0.0 | 84.38 Neigh | 0.031982 | 0.031982 | 0.031982 | 0.0 | 2.89 Comm | 0.041555 | 0.041555 | 0.041555 | 0.0 | 3.76 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.02 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.09 Other | | 0.09792 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1961554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1961554 -385.10293 -385.10293 -101.61224 237.78017 -265.90162 -276.71528 -385.10293 0 1961600 -385.1034 -385.1034 -2.0518058 -4.1354458 0.1037526 -2.1237243 -385.1034 0 1961700 -385.10342 -385.10342 -4.223984 -8.6963111 -1.4550767 -2.5205642 -385.10342 0 1961800 -385.10342 -385.10342 -0.90936357 -0.24554561 -0.93445457 -1.5480905 -385.10342 0 1961900 -385.10342 -385.10342 -0.27097459 -0.13677229 -0.43446936 -0.24168212 -385.10342 0 1962000 -385.10342 -385.10342 -1.9143639 -2.8177565 -1.7676838 -1.1576515 -385.10342 0 1962100 -385.10342 -385.10342 -0.097976902 0.04920263 -0.14191788 -0.20121545 -385.10342 0 1962200 -385.10342 -385.10342 -0.0049797749 -0.0052031907 0.0003703139 -0.010106448 -385.10342 0 1962300 -385.10342 -385.10342 0.01036948 0.0089051274 0.01267631 0.0095270027 -385.10342 0 1962400 -385.10342 -385.10342 -8.1024765e-06 -8.4308506e-06 -8.8104383e-06 -7.0661406e-06 -385.10342 0 1962500 -385.10342 -385.10342 2.8757494e-08 2.8620808e-08 3.5895714e-08 2.1755959e-08 -385.10342 0 1962504 -385.10342 -385.10342 -1.3176044e-09 -6.045552e-08 7.3891373e-09 4.911357e-08 -385.10342 0 Loop time of 1.16877 on 1 procs for 950 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 = -385.102927939 -385.10342392 -385.10342392 Force two-norm initial, final = 0.353758 1.16567e-10 Force max component initial, final = 0.213274 4.65736e-11 Final line search alpha, max atom move = 1 4.65736e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0156 | 1.0156 | 1.0156 | 0.0 | 86.89 Neigh | 0.020418 | 0.020418 | 0.020418 | 0.0 | 1.75 Comm | 0.045137 | 0.045137 | 0.045137 | 0.0 | 3.86 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.08 Other | | 0.08649 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22502 ave 22502 max 22502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22502 Ave neighs/atom = 193.983 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1962504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1962504 -385.11238 -385.11238 -48.427415 269.15012 -277.35948 -137.07289 -385.11238 0 1962600 -385.11258 -385.11258 -0.96570898 -2.3012485 0.28371928 -0.87959772 -385.11258 0 1962700 -385.11258 -385.11258 0.049844195 0.2826775 -0.0028322744 -0.13031264 -385.11258 0 1962800 -385.11258 -385.11258 -0.052421485 0.030895381 -0.10184427 -0.086315564 -385.11258 0 1962900 -385.11258 -385.11258 0.08424672 0.055665863 0.10666784 0.09040646 -385.11258 0 1963000 -385.11258 -385.11258 -0.00038190454 0.00017725336 -0.0012146412 -0.00010832579 -385.11258 0 1963100 -385.11258 -385.11258 5.3245555e-07 -8.6912275e-07 3.4899611e-06 -1.0234717e-06 -385.11258 0 1963200 -385.11258 -385.11258 -4.6597932e-10 6.808241e-08 -1.1125568e-07 4.1775327e-08 -385.11258 0 1963250 -385.11258 -385.11258 7.7350256e-10 2.0957088e-08 3.2694039e-09 -2.1905985e-08 -385.11258 0 Loop time of 0.905766 on 1 procs for 746 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 = -385.112381839 -385.112578529 -385.112578529 Force two-norm initial, final = 0.317833 3.09501e-11 Force max component initial, final = 0.213746 1.68825e-11 Final line search alpha, max atom move = 1 1.68825e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.797 | 0.797 | 0.797 | 0.0 | 87.99 Neigh | 0.0039306 | 0.0039306 | 0.0039306 | 0.0 | 0.43 Comm | 0.022077 | 0.022077 | 0.022077 | 0.0 | 2.44 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.08 Other | | 0.08188 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22526 ave 22526 max 22526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22526 Ave neighs/atom = 194.19 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 : 1963250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1963250 -385.10875 -385.10875 19.33278 276.08399 -274.74876 56.6631 -385.10875 0 1963300 -385.10887 -385.10887 -0.30370574 -0.34648847 -1.2284672 0.66383845 -385.10887 0 1963400 -385.10887 -385.10887 -0.79287732 -1.6088116 -0.41937918 -0.35044119 -385.10887 0 1963500 -385.10887 -385.10887 -0.26820944 0.59320169 0.025654136 -1.4234842 -385.10887 0 1963600 -385.10887 -385.10887 -0.22444028 -0.20274377 -0.13652123 -0.33405584 -385.10887 0 1963647 -385.10887 -385.10887 0.092432905 0.034836396 0.26750032 -0.025037999 -385.10887 0 Loop time of 0.476301 on 1 procs for 397 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 = -385.10875011 -385.108871266 -385.108871266 Force two-norm initial, final = 0.30398 0.000212496 Force max component initial, final = 0.212751 0.000206218 Final line search alpha, max atom move = 1 0.000206218 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4107 | 0.4107 | 0.4107 | 0.0 | 86.23 Neigh | 0.0074873 | 0.0074873 | 0.0074873 | 0.0 | 1.57 Comm | 0.021345 | 0.021345 | 0.021345 | 0.0 | 4.48 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.08 Other | | 0.03628 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22526 ave 22526 max 22526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22526 Ave neighs/atom = 194.19 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 : 1963647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1963647 -385.08874 -385.08874 99.265954 259.67887 -253.56852 291.68751 -385.08874 0 1963700 -385.0893 -385.0893 9.1424031 13.851989 5.1931441 8.3820766 -385.0893 0 1963800 -385.08932 -385.08932 1.6367188 3.2246727 2.1108444 -0.42536068 -385.08932 0 1963900 -385.08932 -385.08932 0.57786444 0.59050638 0.58891883 0.5541681 -385.08932 0 1964000 -385.08932 -385.08932 1.7913849 -0.32030202 3.3842342 2.3102225 -385.08932 0 1964100 -385.08932 -385.08932 0.16259554 0.19631266 0.15364339 0.13783057 -385.08932 0 1964200 -385.08932 -385.08932 0.031817765 0.0052483125 0.039162273 0.051042708 -385.08932 0 1964300 -385.08932 -385.08932 0.032536597 0.033573201 0.026241365 0.037795225 -385.08932 0 1964400 -385.08932 -385.08932 -0.029776209 -0.07500854 -0.031071342 0.016751256 -385.08932 0 1964500 -385.08932 -385.08932 -0.00037656742 -0.00070500556 -0.00067958579 0.00025488908 -385.08932 0 1964600 -385.08932 -385.08932 -0.0035211948 0.00017709027 -0.002153677 -0.0085869976 -385.08932 0 1964700 -385.08932 -385.08932 0.00029940667 0.00026066161 0.00026063416 0.00037692423 -385.08932 0 1964800 -385.08932 -385.08932 4.7785372e-07 4.4099417e-07 4.9361907e-07 4.9894792e-07 -385.08932 0 1964861 -385.08932 -385.08932 2.7912243e-09 4.3528809e-09 2.5742756e-09 1.4465163e-09 -385.08932 0 Loop time of 1.41563 on 1 procs for 1214 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.088743634 -385.089320864 -385.089320864 Force two-norm initial, final = 0.3661 5.7154e-12 Force max component initial, final = 0.224778 3.3539e-12 Final line search alpha, max atom move = 1 3.3539e-12 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2327 | 1.2327 | 1.2327 | 0.0 | 87.08 Neigh | 0.013088 | 0.013088 | 0.013088 | 0.0 | 0.92 Comm | 0.044782 | 0.044782 | 0.044782 | 0.0 | 3.16 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.02 Modify | 0.0011721 | 0.0011721 | 0.0011721 | 0.0 | 0.08 Other | | 0.1236 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22502 ave 22502 max 22502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22502 Ave neighs/atom = 193.983 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 : 1964861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1964861 -385.05192 -385.05192 184.59794 223.72575 -218.30177 548.36985 -385.05192 0 1964900 -385.0536 -385.0536 7.7853564 5.7639298 95.048217 -77.456077 -385.0536 0 1965000 -385.0537 -385.0537 -20.410053 -21.705355 -26.14223 -13.382573 -385.0537 0 1965100 -385.05371 -385.05371 0.30855266 0.30884949 0.43726168 0.17954681 -385.05371 0 1965200 -385.05371 -385.05371 0.40563747 0.20441937 0.60275561 0.40973744 -385.05371 0 1965300 -385.05371 -385.05371 -0.103478 -0.11687907 -0.054442731 -0.13911219 -385.05371 0 1965400 -385.05371 -385.05371 -0.00025917993 -6.3576339e-05 -0.0011508221 0.00043685869 -385.05371 0 1965500 -385.05371 -385.05371 -0.00010112262 0.00014213556 -0.00055477299 0.00010926956 -385.05371 0 1965600 -385.05371 -385.05371 -2.9469881e-05 -1.4691497e-05 -4.2217202e-05 -3.1500943e-05 -385.05371 0 1965663 -385.05371 -385.05371 9.7311693e-08 6.8957677e-08 1.132386e-07 1.097388e-07 -385.05371 0 Loop time of 0.995639 on 1 procs for 802 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 = -385.051924211 -385.053708143 -385.053708143 Force two-norm initial, final = 0.504779 1.33054e-10 Force max component initial, final = 0.42262 8.7316e-11 Final line search alpha, max atom move = 1 8.7316e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86799 | 0.86799 | 0.86799 | 0.0 | 87.18 Neigh | 0.019818 | 0.019818 | 0.019818 | 0.0 | 1.99 Comm | 0.024547 | 0.024547 | 0.024547 | 0.0 | 2.47 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.08 Other | | 0.08232 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1965663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1965663 -385.0013 -385.0013 253.528 168.22422 -171.6803 764.04009 -385.0013 0 1965700 -385.00441 -385.00441 16.066037 15.010869 11.396389 21.790852 -385.00441 0 1965800 -385.00462 -385.00462 13.876623 21.328052 11.193129 9.1086875 -385.00462 0 1965900 -385.00463 -385.00463 0.23025212 1.2474986 -1.4376599 0.88091767 -385.00463 0 1966000 -385.00463 -385.00463 -0.00027295458 0.048416009 -0.14765076 0.098415883 -385.00463 0 1966100 -385.00463 -385.00463 0.083637853 0.053417023 -0.012102908 0.20959944 -385.00463 0 1966200 -385.00463 -385.00463 0.00062306012 0.00095435958 -0.0056889448 0.0066037656 -385.00463 0 1966300 -385.00463 -385.00463 5.5993258e-06 5.4722681e-06 6.2275124e-06 5.0981968e-06 -385.00463 0 1966400 -385.00463 -385.00463 1.6329175e-07 1.8647959e-07 1.3105348e-07 1.7234219e-07 -385.00463 0 1966487 -385.00463 -385.00463 -8.5994802e-09 -8.9324245e-09 -8.8866765e-09 -7.9793396e-09 -385.00463 0 Loop time of 0.997892 on 1 procs for 824 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 = -385.001303093 -385.004627626 -385.004627626 Force two-norm initial, final = 0.645568 1.19571e-11 Force max component initial, final = 0.588954 6.8877e-12 Final line search alpha, max atom move = 1 6.8877e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84023 | 0.84023 | 0.84023 | 0.0 | 84.20 Neigh | 0.036821 | 0.036821 | 0.036821 | 0.0 | 3.69 Comm | 0.026198 | 0.026198 | 0.026198 | 0.0 | 2.63 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.08 Other | | 0.09366 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1966487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1966487 -384.94152 -384.94152 296.30343 102.49919 -120.83275 907.24386 -384.94152 0 1966500 -384.94537 -384.94537 -442.61713 -530.11677 -421.90139 -375.83324 -384.94537 0 1966600 -384.94613 -384.94613 -3.2331857 1.2643622 -5.8686621 -5.0952572 -384.94613 0 1966700 -384.94614 -384.94614 0.75409534 0.70119448 1.4172891 0.14380241 -384.94614 0 1966800 -384.94614 -384.94614 0.43027508 0.44141366 0.29009791 0.55931368 -384.94614 0 1966900 -384.94614 -384.94614 -0.010515881 0.090703948 0.057909205 -0.18016079 -384.94614 0 1967000 -384.94614 -384.94614 0.12618242 0.24011234 0.16223989 -0.023804964 -384.94614 0 1967100 -384.94614 -384.94614 -0.21300559 -0.18968459 -0.22192486 -0.22740732 -384.94614 0 1967200 -384.94614 -384.94614 -0.0074662326 -0.0075693074 -0.020558609 0.0057292188 -384.94614 0 1967254 -384.94614 -384.94614 0.0057154228 0.0068068409 0.0026835393 0.0076558881 -384.94614 0 Loop time of 0.887083 on 1 procs for 767 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 = -384.941520634 -384.946137873 -384.946137873 Force two-norm initial, final = 0.74615 8.30527e-06 Force max component initial, final = 0.699537 5.90137e-06 Final line search alpha, max atom move = 1 5.90137e-06 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73456 | 0.73456 | 0.73456 | 0.0 | 82.81 Neigh | 0.040295 | 0.040295 | 0.040295 | 0.0 | 4.54 Comm | 0.032299 | 0.032299 | 0.032299 | 0.0 | 3.64 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.08 Other | | 0.079 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1967254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1967254 -384.87685 -384.87685 305.30982 30.894396 -72.03772 957.07278 -384.87685 0 1967300 -384.88187 -384.88187 17.441616 41.739672 14.949101 -4.3639267 -384.88187 0 1967400 -384.88207 -384.88207 -4.6451968 -28.600295 -3.5578267 18.222531 -384.88207 0 1967500 -384.88208 -384.88208 -5.4267915 -8.4105312 -5.2598853 -2.6099579 -384.88208 0 1967600 -384.88208 -384.88208 -0.13566637 -0.12269958 -0.1978563 -0.086443246 -384.88208 0 1967700 -384.88208 -384.88208 -0.012138781 -0.014484891 -0.012794383 -0.009137068 -384.88208 0 1967800 -384.88208 -384.88208 -0.014849738 -0.045024387 -0.0035841676 0.0040593392 -384.88208 0 1967900 -384.88208 -384.88208 -0.0013488716 0.00011454312 -0.0022191963 -0.0019419615 -384.88208 0 1968000 -384.88208 -384.88208 1.7028524e-06 2.0772304e-05 -1.5392784e-05 -2.709626e-07 -384.88208 0 1968100 -384.88208 -384.88208 -5.7202311e-08 -6.9801039e-08 -5.4415737e-08 -4.7390158e-08 -384.88208 0 1968164 -384.88208 -384.88208 -2.1897294e-09 1.5295338e-09 -4.9532058e-09 -3.145516e-09 -384.88208 0 Loop time of 0.964368 on 1 procs for 910 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 = -384.876854057 -384.882075825 -384.882075825 Force two-norm initial, final = 0.782072 5.30279e-12 Force max component initial, final = 0.738196 3.82193e-12 Final line search alpha, max atom move = 1 3.82193e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79433 | 0.79433 | 0.79433 | 0.0 | 82.37 Neigh | 0.061802 | 0.061802 | 0.061802 | 0.0 | 6.41 Comm | 0.02845 | 0.02845 | 0.02845 | 0.0 | 2.95 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.09 Other | | 0.07879 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1968164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968164 -384.81038 -384.81038 302.19843 -25.421749 -25.614367 957.63141 -384.81038 0 1968200 -384.81551 -384.81551 -10.684903 1.0473795 -15.40589 -17.696198 -384.81551 0 1968300 -384.81569 -384.81569 0.98023724 0.15478622 1.1535362 1.6323893 -384.81569 0 1968400 -384.81569 -384.81569 3.6631636 6.5125638 2.3088087 2.1681183 -384.81569 0 1968500 -384.81569 -384.81569 0.26576193 0.48874801 0.46773083 -0.15919306 -384.81569 0 1968600 -384.81569 -384.81569 -0.002374603 -0.001738482 0.0014395318 -0.0068248589 -384.81569 0 1968700 -384.81569 -384.81569 0.00098685456 -0.00043490037 -0.0008892812 0.0042847453 -384.81569 0 1968800 -384.81569 -384.81569 0.0015512881 -0.0018516013 0.0050985757 0.00140689 -384.81569 0 1968900 -384.81569 -384.81569 2.2020374e-07 -9.1411126e-06 -1.1702682e-05 2.1504406e-05 -384.81569 0 1968945 -384.81569 -384.81569 -8.0957482e-08 -4.2196673e-08 -2.0116274e-07 4.8696258e-10 -384.81569 0 Loop time of 0.814256 on 1 procs for 781 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 = -384.810384891 -384.815694655 -384.815694655 Force two-norm initial, final = 0.783391 2.16706e-10 Force max component initial, final = 0.73887 1.55259e-10 Final line search alpha, max atom move = 1 1.55259e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69467 | 0.69467 | 0.69467 | 0.0 | 85.31 Neigh | 0.025344 | 0.025344 | 0.025344 | 0.0 | 3.11 Comm | 0.023646 | 0.023646 | 0.023646 | 0.0 | 2.90 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.09 Other | | 0.06967 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 1968945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968945 -384.74505 -384.74505 305.88752 -49.152189 15.182771 951.63199 -384.74505 0 1969000 -384.75017 -384.75017 11.435633 20.6665 7.8066134 5.8337872 -384.75017 0 1969100 -384.75024 -384.75024 -2.4725941 -6.9616202 -6.991667 6.5355049 -384.75024 0 1969200 -384.75025 -384.75025 -3.5835047 -6.1083836 -6.4760946 1.8339642 -384.75025 0 1969300 -384.75025 -384.75025 0.61373732 0.014749976 0.12092024 1.7055418 -384.75025 0 1969400 -384.75025 -384.75025 0.38235516 1.0482266 -0.13007262 0.22891152 -384.75025 0 1969500 -384.75025 -384.75025 0.29466856 0.093221243 0.59294414 0.1978403 -384.75025 0 1969600 -384.75025 -384.75025 0.16991725 0.17307244 0.35432749 -0.017648179 -384.75025 0 1969700 -384.75025 -384.75025 0.28361187 -0.11531596 0.65341245 0.31273912 -384.75025 0 1969800 -384.75025 -384.75025 0.079525883 0.1512216 -0.036684729 0.12404078 -384.75025 0 1969900 -384.75025 -384.75025 0.10276647 0.10035106 0.22215702 -0.014208684 -384.75025 0 1970000 -384.75025 -384.75025 0.01735272 -0.07837125 0.11191013 0.018519276 -384.75025 0 1970100 -384.75025 -384.75025 0.063083954 0.020642324 0.079745604 0.088863934 -384.75025 0 1970200 -384.75025 -384.75025 0.012297666 0.038091208 -0.0077284467 0.0065302376 -384.75025 0 1970300 -384.75025 -384.75025 0.0059290175 -0.0039814787 0.0078061949 0.013962336 -384.75025 0 1970400 -384.75025 -384.75025 0.00010301198 0.0050568925 -0.0054497423 0.00070188571 -384.75025 0 1970500 -384.75025 -384.75025 0.00023965335 0.00036523414 0.00011932883 0.00023439709 -384.75025 0 1970600 -384.75025 -384.75025 0.00025329534 0.00026779793 -0.00046643014 0.00095851824 -384.75025 0 1970700 -384.75025 -384.75025 8.6607688e-06 3.2359606e-05 8.968351e-06 -1.534565e-05 -384.75025 0 1970800 -384.75025 -384.75025 -1.8014764e-08 -2.6244018e-08 -8.9974848e-09 -1.880279e-08 -384.75025 0 1970865 -384.75025 -384.75025 -1.6489511e-08 -3.9463405e-08 -1.7697138e-08 7.6920107e-09 -384.75025 0 Loop time of 2.0045 on 1 procs for 1920 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 = -384.745051829 -384.750253581 -384.750253581 Force two-norm initial, final = 0.779026 3.41662e-11 Force max component initial, final = 0.734484 3.04762e-11 Final line search alpha, max atom move = 1 3.04762e-11 Iterations, force evaluations = 1920 3840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.701 | 1.701 | 1.701 | 0.0 | 84.86 Neigh | 0.071867 | 0.071867 | 0.071867 | 0.0 | 3.59 Comm | 0.058879 | 0.058879 | 0.058879 | 0.0 | 2.94 Output | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.02 Modify | 0.0019038 | 0.0019038 | 0.0019038 | 0.0 | 0.09 Other | | 0.1705 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 151 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1970865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970865 -384.6842 -384.6842 314.0294 -44.58163 47.518602 939.15123 -384.6842 0 1970900 -384.68879 -384.68879 -36.780019 -44.224632 -16.414603 -49.700822 -384.68879 0 1971000 -384.689 -384.689 4.6153583 4.9033937 5.8125922 3.1300889 -384.689 0 1971100 -384.68901 -384.68901 -0.32828394 -0.18956386 -1.0388062 0.24351821 -384.68901 0 1971200 -384.68901 -384.68901 -0.29001439 -0.70095602 -0.083761684 -0.08532545 -384.68901 0 1971300 -384.68901 -384.68901 -0.029492725 -0.0061568229 -0.027562079 -0.054759273 -384.68901 0 1971400 -384.68901 -384.68901 0.0363843 0.060772522 0.034666356 0.013714023 -384.68901 0 1971406 -384.68901 -384.68901 0.0019792931 0.0038038826 0.0092811652 -0.0071471686 -384.68901 0 Loop time of 0.567263 on 1 procs for 541 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 = -384.684198371 -384.689008723 -384.689008723 Force two-norm initial, final = 0.767005 1.55228e-05 Force max component initial, final = 0.725104 7.16807e-06 Final line search alpha, max atom move = 1 7.16807e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4619 | 0.4619 | 0.4619 | 0.0 | 81.43 Neigh | 0.041947 | 0.041947 | 0.041947 | 0.0 | 7.39 Comm | 0.017421 | 0.017421 | 0.017421 | 0.0 | 3.07 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.09 Other | | 0.04538 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1971406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1971406 -384.63024 -384.63024 296.308 -50.80518 51.55563 888.17356 -384.63024 0 1971500 -384.63428 -384.63428 25.658876 49.90447 37.217439 -10.145282 -384.63428 0 1971600 -384.63431 -384.63431 5.6586715 9.7444129 9.750655 -2.5190534 -384.63431 0 1971700 -384.63431 -384.63431 2.7269106 3.8182743 3.9593573 0.40310035 -384.63431 0 1971800 -384.63431 -384.63431 -0.37285371 -0.73955568 -0.38899701 0.009991569 -384.63431 0 1971900 -384.63431 -384.63431 -0.085736446 0.055546705 -0.12511108 -0.18764496 -384.63431 0 1972000 -384.63431 -384.63431 -0.012357753 -0.018579891 -0.0010892982 -0.017404069 -384.63431 0 1972100 -384.63431 -384.63431 -0.000232455 -0.00039279923 -9.8466597e-05 -0.00020609917 -384.63431 0 1972200 -384.63431 -384.63431 -4.6971052e-08 -5.4493975e-08 -4.523037e-08 -4.1188812e-08 -384.63431 0 1972247 -384.63431 -384.63431 3.1604771e-08 3.0100816e-08 1.7459871e-08 4.7253628e-08 -384.63431 0 Loop time of 0.884561 on 1 procs for 841 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 = -384.630237224 -384.634313497 -384.634313497 Force two-norm initial, final = 0.723865 4.87773e-11 Force max component initial, final = 0.686001 3.6493e-11 Final line search alpha, max atom move = 1 3.6493e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72353 | 0.72353 | 0.72353 | 0.0 | 81.80 Neigh | 0.061773 | 0.061773 | 0.061773 | 0.0 | 6.98 Comm | 0.027076 | 0.027076 | 0.027076 | 0.0 | 3.06 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.09 Other | | 0.07122 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 128 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1972247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1972247 -384.58373 -384.58373 246.47831 -74.227144 34.60919 779.0529 -384.58373 0 1972300 -384.58676 -384.58676 19.25921 77.594397 -2.689042 -17.127727 -384.58676 0 1972400 -384.58684 -384.58684 -0.64261186 -0.50969122 -1.5960923 0.17794792 -384.58684 0 1972500 -384.58684 -384.58684 0.22692054 0.23580955 0.22232933 0.22262276 -384.58684 0 1972600 -384.58684 -384.58684 -0.05441832 0.41969121 -0.54744132 -0.035504854 -384.58684 0 1972700 -384.58684 -384.58684 -0.048867847 -0.063983179 -0.027641281 -0.054979081 -384.58684 0 1972800 -384.58684 -384.58684 -0.0029285195 -0.004398078 -0.014048482 0.0096610012 -384.58684 0 1972875 -384.58684 -384.58684 0.001898155 -0.0090619849 -0.0047381681 0.019494618 -384.58684 0 Loop time of 0.650077 on 1 procs for 628 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 = -384.583734972 -384.58684337 -384.58684337 Force two-norm initial, final = 0.635263 1.79525e-05 Force max component initial, final = 0.601926 1.50607e-05 Final line search alpha, max atom move = 1 1.50607e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54172 | 0.54172 | 0.54172 | 0.0 | 83.33 Neigh | 0.034434 | 0.034434 | 0.034434 | 0.0 | 5.30 Comm | 0.019006 | 0.019006 | 0.019006 | 0.0 | 2.92 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.09 Other | | 0.05421 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1972875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1972875 -384.54401 -384.54401 186.77663 -92.410751 8.8862246 643.85441 -384.54401 0 1972900 -384.54594 -384.54594 19.940765 21.62745 22.490065 15.704781 -384.54594 0 1973000 -384.54606 -384.54606 2.433964 6.0969716 6.1233247 -4.9184043 -384.54606 0 1973100 -384.54607 -384.54607 3.851883 5.6342106 5.6854648 0.23597355 -384.54607 0 1973200 -384.54607 -384.54607 1.078979 1.4884646 1.5049787 0.24349382 -384.54607 0 1973300 -384.54607 -384.54607 0.084058964 -0.76890365 -0.17780493 1.1988855 -384.54607 0 1973400 -384.54607 -384.54607 0.078438877 -0.018978417 -0.087259681 0.34155473 -384.54607 0 1973500 -384.54607 -384.54607 -0.0020790831 -0.013444351 0.027262153 -0.020055051 -384.54607 0 1973600 -384.54607 -384.54607 -0.011143755 -0.0095159967 -0.013137279 -0.010777991 -384.54607 0 1973700 -384.54607 -384.54607 3.6785523e-06 -0.00037215086 0.00033328984 4.9896677e-05 -384.54607 0 1973800 -384.54607 -384.54607 0.00011957423 0.00024272262 -3.5544839e-05 0.0001515449 -384.54607 0 1973900 -384.54607 -384.54607 -1.652694e-05 -1.4648142e-05 -1.6273859e-05 -1.8658821e-05 -384.54607 0 1973968 -384.54607 -384.54607 -1.9869594e-07 -3.1397618e-09 -3.7142093e-07 -2.2152714e-07 -384.54607 0 Loop time of 1.13149 on 1 procs for 1093 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 = -384.544010834 -384.546070916 -384.546070916 Force two-norm initial, final = 0.527487 3.49422e-10 Force max component initial, final = 0.497618 2.87117e-10 Final line search alpha, max atom move = 1 2.87117e-10 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94445 | 0.94445 | 0.94445 | 0.0 | 83.47 Neigh | 0.046302 | 0.046302 | 0.046302 | 0.0 | 4.09 Comm | 0.033684 | 0.033684 | 0.033684 | 0.0 | 2.98 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.09 Other | | 0.1059 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 106 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1973968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1973968 -384.51034 -384.51034 135.14469 -82.604036 -10.992187 499.03029 -384.51034 0 1974000 -384.51158 -384.51158 -39.331976 -52.77499 -57.869814 -7.3511239 -384.51158 0 1974100 -384.51165 -384.51165 7.0111194 10.712314 10.499603 -0.17855949 -384.51165 0 1974200 -384.51166 -384.51166 3.7312895 5.1317572 5.0521345 1.0099769 -384.51166 0 1974300 -384.51166 -384.51166 -0.58923719 -1.0534422 -1.0265353 0.31226595 -384.51166 0 1974400 -384.51166 -384.51166 0.11774595 -0.013514383 0.46203864 -0.095286402 -384.51166 0 1974500 -384.51166 -384.51166 0.023013935 0.017409686 0.014746955 0.036885163 -384.51166 0 1974600 -384.51166 -384.51166 0.052113905 -0.056771335 0.10669864 0.10641441 -384.51166 0 1974693 -384.51166 -384.51166 -0.0135416 -0.0046754509 -0.024265255 -0.011684096 -384.51166 0 Loop time of 0.84545 on 1 procs for 725 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.510337148 -384.511657241 -384.511657241 Force two-norm initial, final = 0.410867 2.42518e-05 Force max component initial, final = 0.385772 1.87612e-05 Final line search alpha, max atom move = 1 1.87612e-05 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6936 | 0.6936 | 0.6936 | 0.0 | 82.04 Neigh | 0.051628 | 0.051628 | 0.051628 | 0.0 | 6.11 Comm | 0.025849 | 0.025849 | 0.025849 | 0.0 | 3.06 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.09 Other | | 0.07343 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1974693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1974693 -384.4833 -384.4833 102.2938 -52.594123 -16.179443 375.65497 -384.4833 0 1974700 -384.48384 -384.48384 -3.3982077 -54.57228 -24.191117 68.568774 -384.48384 0 1974800 -384.48404 -384.48404 -4.4476129 -0.32857968 -0.35796244 -12.656296 -384.48404 0 1974900 -384.48405 -384.48405 -1.5998431 -0.084586074 0.2591611 -4.9741043 -384.48405 0 1975000 -384.48405 -384.48405 -0.0047318282 0.38651642 -0.51947721 0.11876531 -384.48405 0 1975100 -384.48405 -384.48405 -0.206029 -0.18128734 -0.27833175 -0.1584679 -384.48405 0 1975200 -384.48405 -384.48405 -0.033409667 -0.017829066 -0.035809146 -0.046590789 -384.48405 0 1975300 -384.48405 -384.48405 -0.0039559972 9.736956e-05 -0.002335016 -0.0096303453 -384.48405 0 1975400 -384.48405 -384.48405 -0.00039161276 0.0047513305 0.0048440154 -0.010770184 -384.48405 0 1975500 -384.48405 -384.48405 -1.0436956e-05 8.1436705e-06 4.1114515e-05 -8.0569054e-05 -384.48405 0 1975600 -384.48405 -384.48405 2.5362198e-08 2.7186726e-08 2.1059086e-08 2.7840783e-08 -384.48405 0 1975672 -384.48405 -384.48405 2.0965469e-09 2.9983053e-09 2.4033753e-09 8.8796018e-10 -384.48405 0 Loop time of 1.09215 on 1 procs for 979 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 = -384.483298512 -384.484049253 -384.484049253 Force two-norm initial, final = 0.308929 3.74476e-12 Force max component initial, final = 0.290451 2.31869e-12 Final line search alpha, max atom move = 1 2.31869e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88288 | 0.88288 | 0.88288 | 0.0 | 80.84 Neigh | 0.084087 | 0.084087 | 0.084087 | 0.0 | 7.70 Comm | 0.033829 | 0.033829 | 0.033829 | 0.0 | 3.10 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.02 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.09 Other | | 0.09015 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 156 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1975672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975672 -384.46396 -384.46396 67.937243 -27.857106 -14.031743 245.70058 -384.46396 0 1975700 -384.46427 -384.46427 -23.102706 -44.113131 -31.091156 5.8961686 -384.46427 0 1975800 -384.46429 -384.46429 -10.444324 -13.578814 -14.823603 -2.9305556 -384.46429 0 1975900 -384.46429 -384.46429 0.26052238 -0.023750556 -0.1444391 0.9497568 -384.46429 0 1976000 -384.46429 -384.46429 -0.41727147 0.22612551 -0.8010656 -0.67687432 -384.46429 0 1976100 -384.46429 -384.46429 -0.017571323 -0.042716301 -0.21903594 0.20903828 -384.46429 0 1976200 -384.46429 -384.46429 0.00052737584 -0.012473037 -0.023734947 0.037790111 -384.46429 0 1976300 -384.46429 -384.46429 -0.0045726932 -0.022968261 -0.012231791 0.021481973 -384.46429 0 1976400 -384.46429 -384.46429 0.00085767505 -0.0033090567 0.002832453 0.0030496289 -384.46429 0 1976500 -384.46429 -384.46429 -3.8255493e-06 -1.1593825e-05 1.208796e-06 -1.0916192e-06 -384.46429 0 1976600 -384.46429 -384.46429 8.3503617e-08 3.5576848e-07 1.0802455e-07 -2.1328218e-07 -384.46429 0 1976640 -384.46429 -384.46429 1.2683326e-08 -2.1642645e-08 2.3647122e-09 5.7327911e-08 -384.46429 0 Loop time of 1.00861 on 1 procs for 968 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 = -384.46395567 -384.464289293 -384.464289293 Force two-norm initial, final = 0.201806 5.24647e-11 Force max component initial, final = 0.189998 4.43293e-11 Final line search alpha, max atom move = 1 4.43293e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84933 | 0.84933 | 0.84933 | 0.0 | 84.21 Neigh | 0.042794 | 0.042794 | 0.042794 | 0.0 | 4.24 Comm | 0.030424 | 0.030424 | 0.030424 | 0.0 | 3.02 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.09 Other | | 0.0849 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1976640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1976640 -384.45347 -384.45347 34.04621 -11.153882 -15.166235 128.45875 -384.45347 0 1976700 -384.45356 -384.45356 -2.4289383 -3.3633501 -1.2388024 -2.6846626 -384.45356 0 1976800 -384.45357 -384.45357 -0.30436503 0.46802376 -0.7048996 -0.67621927 -384.45357 0 1976900 -384.45357 -384.45357 -0.3986531 -0.81307777 0.08364503 -0.46652656 -384.45357 0 1977000 -384.45357 -384.45357 0.081932554 0.088602006 0.1695864 -0.012390738 -384.45357 0 1977100 -384.45357 -384.45357 0.017161721 -0.0049940638 0.035940091 0.020539135 -384.45357 0 1977200 -384.45357 -384.45357 0.015573385 0.012811207 0.0033533826 0.030555564 -384.45357 0 1977300 -384.45357 -384.45357 0.0031058637 0.0032028218 0.0055004219 0.00061434729 -384.45357 0 1977400 -384.45357 -384.45357 4.7507543e-05 -0.00071395311 -0.00051701471 0.0013734904 -384.45357 0 1977500 -384.45357 -384.45357 -3.286774e-09 5.6966775e-09 -6.8043074e-09 -8.7526922e-09 -384.45357 0 1977532 -384.45357 -384.45357 -8.2881185e-09 -2.0898649e-08 -1.152965e-08 7.5639433e-09 -384.45357 0 Loop time of 0.881221 on 1 procs for 892 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.453469851 -384.453565999 -384.453565999 Force two-norm initial, final = 0.106021 2.15855e-11 Force max component initial, final = 0.0993439 1.61628e-11 Final line search alpha, max atom move = 1 1.61628e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7702 | 0.7702 | 0.7702 | 0.0 | 87.40 Neigh | 0.008244 | 0.008244 | 0.008244 | 0.0 | 0.94 Comm | 0.0248 | 0.0248 | 0.0248 | 0.0 | 2.81 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.10 Other | | 0.07696 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1977532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1977532 -384.45261 -384.45261 2.2988116 13.527869 -16.84333 10.211895 -384.45261 0 1977600 -384.45261 -384.45261 1.394384 1.4787597 1.5758544 1.1285379 -384.45261 0 1977700 -384.45261 -384.45261 0.11032829 0.073199937 0.1447235 0.11306142 -384.45261 0 1977800 -384.45261 -384.45261 -0.047287903 -0.097337757 -0.011666913 -0.032859039 -384.45261 0 1977900 -384.45261 -384.45261 -0.014398272 -0.012015028 -0.012584295 -0.018595492 -384.45261 0 1978000 -384.45261 -384.45261 -6.889662e-05 -1.9341406e-06 0.00010384639 -0.00030860211 -384.45261 0 1978046 -384.45261 -384.45261 -2.4286333e-06 -4.2701875e-06 1.1907086e-06 -4.206421e-06 -384.45261 0 Loop time of 0.524041 on 1 procs for 514 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 = -384.452605181 -384.452611893 -384.452611893 Force two-norm initial, final = 0.0207215 7.08981e-09 Force max component initial, final = 0.0130264 3.30246e-09 Final line search alpha, max atom move = 1 3.30246e-09 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46085 | 0.46085 | 0.46085 | 0.0 | 87.94 Neigh | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.16 Comm | 0.014758 | 0.014758 | 0.014758 | 0.0 | 2.82 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.10 Other | | 0.04699 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 1978046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978046 -384.46137 -384.46137 -31.400526 36.120835 -16.165608 -114.1568 -384.46137 0 1978100 -384.46144 -384.46144 3.4016848 0.1481053 0.50881815 9.5481308 -384.46144 0 1978200 -384.46144 -384.46144 1.4151767 -0.54762327 0.24061175 4.5525415 -384.46144 0 1978300 -384.46144 -384.46144 -0.11392401 -1.0927175 0.84026408 -0.089318559 -384.46144 0 1978400 -384.46145 -384.46145 -0.58040623 -0.95846631 -0.53941998 -0.24333239 -384.46145 0 1978500 -384.46145 -384.46145 0.17346622 0.099687225 0.1421376 0.27857385 -384.46145 0 1978600 -384.46145 -384.46145 0.00082930618 -0.00081196443 0.00064932898 0.002650554 -384.46145 0 1978661 -384.46145 -384.46145 0.012355013 0.012772279 0.016037152 0.0082556082 -384.46145 0 Loop time of 0.651447 on 1 procs for 615 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 = -384.461368793 -384.461445063 -384.461445063 Force two-norm initial, final = 0.097983 1.75178e-05 Force max component initial, final = 0.0882876 1.24028e-05 Final line search alpha, max atom move = 1 1.24028e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56179 | 0.56179 | 0.56179 | 0.0 | 86.24 Neigh | 0.012865 | 0.012865 | 0.012865 | 0.0 | 1.97 Comm | 0.018937 | 0.018937 | 0.018937 | 0.0 | 2.91 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.10 Other | | 0.05712 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 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 : 1978661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978661 -384.47911 -384.47911 -74.101121 39.801251 -16.5715 -245.53312 -384.47911 0 1978700 -384.47941 -384.47941 -4.8724835 -3.4654895 8.4783249 -19.630286 -384.47941 0 1978800 -384.47943 -384.47943 -2.9679247 0.15272024 0.28884327 -9.3453375 -384.47943 0 1978900 -384.47943 -384.47943 0.089470836 0.13212173 0.16238443 -0.026093657 -384.47943 0 1979000 -384.47943 -384.47943 -0.16068154 -0.10883609 -0.30641318 -0.066795363 -384.47943 0 1979100 -384.47943 -384.47943 0.0041948905 0.0066476037 0.0051128078 0.00082426015 -384.47943 0 1979200 -384.47943 -384.47943 5.0099624e-06 0.00014477772 -7.7762645e-05 -5.1985187e-05 -384.47943 0 1979300 -384.47943 -384.47943 -5.3422177e-05 -1.7119945e-05 -7.2352852e-05 -7.0793733e-05 -384.47943 0 1979400 -384.47943 -384.47943 2.9413998e-06 1.9158953e-06 4.0192282e-06 2.8890758e-06 -384.47943 0 1979475 -384.47943 -384.47943 4.0643185e-09 5.0910671e-10 5.3962629e-09 6.287586e-09 -384.47943 0 Loop time of 0.845565 on 1 procs for 814 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 = -384.479114056 -384.479432357 -384.479432357 Force two-norm initial, final = 0.201794 7.29087e-12 Force max component initial, final = 0.189885 4.86274e-12 Final line search alpha, max atom move = 1 4.86274e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71415 | 0.71415 | 0.71415 | 0.0 | 84.46 Neigh | 0.033503 | 0.033503 | 0.033503 | 0.0 | 3.96 Comm | 0.025009 | 0.025009 | 0.025009 | 0.0 | 2.96 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.09 Other | | 0.07198 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1979475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1979475 -384.50485 -384.50485 -119.64328 41.563542 -16.090973 -384.4024 -384.50485 0 1979500 -384.50552 -384.50552 26.934937 33.513994 39.177396 8.1134221 -384.50552 0 1979600 -384.50561 -384.50561 -3.974999 -3.3365317 -2.3850717 -6.2033935 -384.50561 0 1979700 -384.50561 -384.50561 -2.7215579 -0.19916575 0.10852582 -8.0740337 -384.50561 0 1979800 -384.50561 -384.50561 -1.6658845 -1.382396 -1.4274608 -2.1877967 -384.50561 0 1979900 -384.50561 -384.50561 -0.019548113 -0.31193013 0.30933645 -0.056050655 -384.50561 0 1980000 -384.50561 -384.50561 0.22482642 0.28262542 0.18794881 0.20390504 -384.50561 0 1980100 -384.50561 -384.50561 -0.035060945 0.11166409 -0.24266259 0.025815665 -384.50561 0 1980156 -384.50561 -384.50561 0.011056157 0.049686742 -0.042179838 0.025661568 -384.50561 0 Loop time of 0.784675 on 1 procs for 681 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 = -384.504851779 -384.50561448 -384.50561448 Force two-norm initial, final = 0.312346 5.73369e-05 Force max component initial, final = 0.297256 3.84138e-05 Final line search alpha, max atom move = 1 3.84138e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63874 | 0.63874 | 0.63874 | 0.0 | 81.40 Neigh | 0.054286 | 0.054286 | 0.054286 | 0.0 | 6.92 Comm | 0.024218 | 0.024218 | 0.024218 | 0.0 | 3.09 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.03 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.09 Other | | 0.06649 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 96 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1980156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1980156 -384.53792 -384.53792 -154.90404 62.387071 -11.674566 -515.42463 -384.53792 0 1980200 -384.53924 -384.53924 -23.185622 -24.18832 -14.191791 -31.176754 -384.53924 0 1980300 -384.5393 -384.5393 0.085663419 -0.040463741 -0.27795834 0.57541233 -384.5393 0 1980400 -384.5393 -384.5393 -0.11860048 -0.32197412 -0.35551761 0.3216903 -384.5393 0 1980500 -384.5393 -384.5393 -0.043471113 -0.15283478 -0.1249728 0.14739424 -384.5393 0 1980600 -384.5393 -384.5393 -0.0013374225 0.0022885899 -0.0021453502 -0.0041555072 -384.5393 0 1980700 -384.5393 -384.5393 -0.00034582149 -0.00045198166 -0.0016192542 0.0010337713 -384.5393 0 1980800 -384.5393 -384.5393 -1.6277954e-05 2.5342173e-05 -3.6410048e-05 -3.7765986e-05 -384.5393 0 1980900 -384.5393 -384.5393 9.4962143e-09 1.1631484e-07 1.9789372e-07 -2.8571991e-07 -384.5393 0 1981000 -384.5393 -384.5393 -1.3721526e-08 -1.9792536e-08 -1.0085978e-08 -1.1286065e-08 -384.5393 0 1981065 -384.5393 -384.5393 -4.5204768e-09 -6.1626779e-09 -4.2642884e-09 -3.134464e-09 -384.5393 0 Loop time of 0.946203 on 1 procs for 909 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 = -384.537916951 -384.539297467 -384.539297467 Force two-norm initial, final = 0.418443 8.95225e-12 Force max component initial, final = 0.398512 4.76329e-12 Final line search alpha, max atom move = 1 4.76329e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79282 | 0.79282 | 0.79282 | 0.0 | 83.79 Neigh | 0.04319 | 0.04319 | 0.04319 | 0.0 | 4.56 Comm | 0.028447 | 0.028447 | 0.028447 | 0.0 | 3.01 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.09 Other | | 0.08073 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 82 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1981065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1981065 -384.57824 -384.57824 -196.36603 74.96265 -19.551077 -644.50967 -384.57824 0 1981100 -384.58017 -384.58017 -73.832769 -72.981814 -80.843627 -67.672865 -384.58017 0 1981200 -384.58035 -384.58035 -7.1929513 -3.4612291 -3.3332739 -14.784351 -384.58035 0 1981300 -384.58035 -384.58035 -2.3915213 0.59142839 -0.20490616 -7.5610861 -384.58035 0 1981400 -384.58035 -384.58035 -0.87620766 -0.19930509 -0.62014168 -1.8091762 -384.58035 0 1981500 -384.58035 -384.58035 -0.17493317 -0.8052472 -0.70114069 0.98158837 -384.58035 0 1981600 -384.58035 -384.58035 0.18977307 0.15791651 0.42917783 -0.01777515 -384.58035 0 1981700 -384.58035 -384.58035 0.034032418 0.079771977 0.037337306 -0.01501203 -384.58035 0 1981800 -384.58035 -384.58035 -0.0022551999 -4.1182971e-05 -0.00067771455 -0.0060467021 -384.58035 0 1981900 -384.58035 -384.58035 -0.00040892591 -0.0004492655 -0.00031616855 -0.00046134367 -384.58035 0 1982000 -384.58035 -384.58035 -3.5461005e-08 4.2554089e-07 1.1201281e-07 -6.4393672e-07 -384.58035 0 1982053 -384.58035 -384.58035 -9.2839674e-08 -7.7249823e-08 -9.0513161e-08 -1.1075604e-07 -384.58035 0 Loop time of 1.05849 on 1 procs for 988 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.578242397 -384.580354348 -384.580354348 Force two-norm initial, final = 0.522628 1.25814e-10 Force max component initial, final = 0.498207 8.56252e-11 Final line search alpha, max atom move = 1 8.56252e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87098 | 0.87098 | 0.87098 | 0.0 | 82.29 Neigh | 0.065083 | 0.065083 | 0.065083 | 0.0 | 6.15 Comm | 0.032539 | 0.032539 | 0.032539 | 0.0 | 3.07 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.09 Other | | 0.08873 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 124 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1982053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1982053 -384.62624 -384.62624 -248.00656 58.831657 -39.072617 -763.77873 -384.62624 0 1982100 -384.62907 -384.62907 73.590943 32.58868 89.534573 98.649574 -384.62907 0 1982200 -384.62929 -384.62929 -22.184918 -20.617936 -30.219786 -15.717031 -384.62929 0 1982300 -384.6293 -384.6293 -4.5067032 -6.3101786 -6.6939293 -0.51600178 -384.6293 0 1982400 -384.6293 -384.6293 -1.6876256 -2.334791 -2.1446396 -0.58344616 -384.6293 0 1982500 -384.6293 -384.6293 -0.29346206 0.49879236 -1.005094 -0.37408459 -384.6293 0 1982600 -384.6293 -384.6293 -0.014192652 -0.015195656 -0.012934529 -0.014447769 -384.6293 0 1982700 -384.6293 -384.6293 -0.022191139 -0.027911733 -0.00017367094 -0.038488014 -384.6293 0 1982800 -384.6293 -384.6293 -0.00062158322 -0.00048538953 -0.00063875416 -0.00074060598 -384.6293 0 1982900 -384.6293 -384.6293 6.9659291e-07 1.608757e-06 -6.464374e-07 1.1274592e-06 -384.6293 0 1983000 -384.6293 -384.6293 4.3821391e-09 4.5553788e-09 5.4075278e-09 3.1835108e-09 -384.6293 0 1983020 -384.6293 -384.6293 4.6026896e-09 -3.9562098e-10 9.9356561e-10 1.3210124e-08 -384.6293 0 Loop time of 1.09532 on 1 procs for 967 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 = -384.626240399 -384.629298104 -384.629298104 Force two-norm initial, final = 0.61813 1.38357e-11 Force max component initial, final = 0.590252 1.02101e-11 Final line search alpha, max atom move = 1 1.02101e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91877 | 0.91877 | 0.91877 | 0.0 | 83.88 Neigh | 0.045502 | 0.045502 | 0.045502 | 0.0 | 4.15 Comm | 0.032961 | 0.032961 | 0.032961 | 0.0 | 3.01 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.09 Other | | 0.09686 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1983020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1983020 -384.68275 -384.68275 -296.9518 26.97429 -56.032457 -861.79723 -384.68275 0 1983100 -384.68661 -384.68661 -44.488973 -33.786802 -14.311279 -85.368839 -384.68661 0 1983200 -384.68674 -384.68674 -18.489136 -10.577226 -11.914846 -32.975335 -384.68674 0 1983300 -384.68677 -384.68677 -11.610718 -5.2429152 -5.7965569 -23.792682 -384.68677 0 1983400 -384.68678 -384.68678 2.990984 -0.12929767 0.11234395 8.9899056 -384.68678 0 1983500 -384.68678 -384.68678 1.0229043 0.96530874 0.28178466 1.8216195 -384.68678 0 1983600 -384.68678 -384.68678 0.41192483 0.42853652 0.16118633 0.64605165 -384.68678 0 1983700 -384.68678 -384.68678 0.0088593019 0.075687749 -0.024025846 -0.025083997 -384.68678 0 1983800 -384.68678 -384.68678 -0.0097772836 0.0059452028 -0.03719126 0.0019142061 -384.68678 0 1983900 -384.68678 -384.68678 -0.0029478793 -0.0041888093 0.011988918 -0.016643746 -384.68678 0 1984000 -384.68678 -384.68678 -0.00050865968 0.0014535715 -0.00057075754 -0.002408793 -384.68678 0 1984100 -384.68678 -384.68678 0.00045078969 0.00028432866 0.00032321005 0.00074483035 -384.68678 0 1984133 -384.68678 -384.68678 -6.4415801e-05 0.00039734662 -0.00035145877 -0.00023913525 -384.68678 0 Loop time of 1.37198 on 1 procs for 1113 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 = -384.682754933 -384.686779029 -384.686779029 Force two-norm initial, final = 0.697693 6.33673e-07 Force max component initial, final = 0.665785 3.06809e-07 Final line search alpha, max atom move = 1 3.06809e-07 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0548 | 1.0548 | 1.0548 | 0.0 | 76.88 Neigh | 0.15631 | 0.15631 | 0.15631 | 0.0 | 11.39 Comm | 0.045904 | 0.045904 | 0.045904 | 0.0 | 3.35 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.02 Modify | 0.0011795 | 0.0011795 | 0.0011795 | 0.0 | 0.09 Other | | 0.1135 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 288 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1984133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1984133 -384.74774 -384.74774 -316.69041 13.235294 -49.172702 -914.13382 -384.74774 0 1984200 -384.75238 -384.75238 -5.3011252 -18.989533 -38.41152 41.497678 -384.75238 0 1984300 -384.75249 -384.75249 -2.2503997 -1.9360281 -1.4607001 -3.3544707 -384.75249 0 1984400 -384.75249 -384.75249 -0.31368646 -0.49077599 -0.29849449 -0.15178889 -384.75249 0 1984500 -384.75249 -384.75249 -0.049678358 -0.056123379 -0.059808825 -0.03310287 -384.75249 0 1984600 -384.75249 -384.75249 -0.06693546 -0.086598084 -0.036696874 -0.077511421 -384.75249 0 1984700 -384.75249 -384.75249 -0.0012604099 -0.0019796608 -0.00016121623 -0.0016403528 -384.75249 0 1984800 -384.75249 -384.75249 -0.00069344491 -0.00080057632 -0.00074635773 -0.00053340069 -384.75249 0 1984900 -384.75249 -384.75249 -6.1628767e-07 7.1397871e-07 -1.6809928e-06 -8.8184897e-07 -384.75249 0 1984972 -384.75249 -384.75249 7.7159306e-10 4.3172228e-09 1.3101956e-09 -3.3126392e-09 -384.75249 0 Loop time of 0.98781 on 1 procs for 839 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 = -384.747744265 -384.752488726 -384.752488726 Force two-norm initial, final = 0.741455 5.08657e-12 Force max component initial, final = 0.705951 3.33216e-12 Final line search alpha, max atom move = 1 3.33216e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83157 | 0.83157 | 0.83157 | 0.0 | 84.18 Neigh | 0.044801 | 0.044801 | 0.044801 | 0.0 | 4.54 Comm | 0.028661 | 0.028661 | 0.028661 | 0.0 | 2.90 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.09 Other | | 0.08172 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1984972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1984972 -384.81928 -384.81928 -311.99647 14.308341 -22.983324 -927.31442 -384.81928 0 1985000 -384.82394 -384.82394 -3.0568501 -89.360437 82.163549 -1.9736625 -384.82394 0 1985100 -384.82436 -384.82436 1.5208946 -3.5350338 2.1896031 5.9081145 -384.82436 0 1985200 -384.82437 -384.82437 0.73881587 1.2809298 0.4448263 0.49069152 -384.82437 0 1985300 -384.82437 -384.82437 0.46769447 0.61932507 0.7200919 0.063666447 -384.82437 0 1985400 -384.82437 -384.82437 -0.54228749 -1.143202 -0.29058059 -0.19307989 -384.82437 0 1985500 -384.82437 -384.82437 -0.27996358 -0.57581132 -0.0007058117 -0.2633736 -384.82437 0 1985600 -384.82437 -384.82437 -0.33314935 -0.54735385 0.015341511 -0.46743572 -384.82437 0 1985700 -384.82437 -384.82437 -0.040829386 -0.28441948 -0.047163061 0.20909439 -384.82437 0 1985800 -384.82437 -384.82437 0.02542642 0.0397265 0.003391495 0.033161266 -384.82437 0 1985900 -384.82437 -384.82437 0.00012598079 0.00013591888 0.00013314642 0.00010887706 -384.82437 0 1986000 -384.82437 -384.82437 1.9468737e-06 1.1104274e-05 -6.5160828e-06 1.2524296e-06 -384.82437 0 1986100 -384.82437 -384.82437 1.873026e-09 8.9557083e-09 -9.5220654e-10 -2.3844236e-09 -384.82437 0 Loop time of 1.1665 on 1 procs for 1128 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 = -384.819280279 -384.824368504 -384.824368504 Force two-norm initial, final = 0.753786 1.74156e-11 Force max component initial, final = 0.715853 6.9096e-12 Final line search alpha, max atom move = 1 6.9096e-12 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99922 | 0.99922 | 0.99922 | 0.0 | 85.66 Neigh | 0.029831 | 0.029831 | 0.029831 | 0.0 | 2.56 Comm | 0.034062 | 0.034062 | 0.034062 | 0.0 | 2.92 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 0.09 Other | | 0.1021 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22450 ave 22450 max 22450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22450 Ave neighs/atom = 193.534 Neighbor list builds = 65 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 : 1986100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1986100 -384.89382 -384.89382 -282.11187 18.203684 22.774818 -887.31411 -384.89382 0 1986200 -384.89878 -384.89878 -1.3890462 2.4008734 -3.7794304 -2.7885815 -384.89878 0 1986300 -384.8988 -384.8988 1.8274198 1.3677428 0.48088367 3.6336331 -384.8988 0 1986400 -384.8988 -384.8988 -0.47774499 -0.1546849 -0.79907029 -0.47947978 -384.8988 0 1986500 -384.8988 -384.8988 0.11726034 0.20031719 0.024962459 0.12650136 -384.8988 0 1986600 -384.8988 -384.8988 0.10118783 0.15434164 0.1564099 -0.0071880677 -384.8988 0 1986700 -384.8988 -384.8988 0.062272114 -0.0054394487 0.059174218 0.13308157 -384.8988 0 1986800 -384.8988 -384.8988 0.0459826 0.091923668 -0.012516675 0.058540807 -384.8988 0 1986900 -384.8988 -384.8988 0.0035562739 0.0039343113 0.0015924813 0.0051420292 -384.8988 0 1987000 -384.8988 -384.8988 0.00032709398 0.000326206 -0.00013941055 0.00079448647 -384.8988 0 1987100 -384.8988 -384.8988 5.1404966e-05 5.4601288e-05 8.4760692e-06 9.113754e-05 -384.8988 0 1987200 -384.8988 -384.8988 -4.8631374e-08 -3.7455169e-07 -5.5364476e-07 7.8230233e-07 -384.8988 0 1987276 -384.8988 -384.8988 1.1836204e-08 4.9731023e-09 1.9949101e-08 1.0586409e-08 -384.8988 0 Loop time of 1.20824 on 1 procs for 1176 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 = -384.893821528 -384.898801348 -384.898801348 Force two-norm initial, final = 0.724349 1.81189e-11 Force max component initial, final = 0.684723 1.5389e-11 Final line search alpha, max atom move = 1 1.5389e-11 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0326 | 1.0326 | 1.0326 | 0.0 | 85.46 Neigh | 0.03105 | 0.03105 | 0.03105 | 0.0 | 2.57 Comm | 0.035757 | 0.035757 | 0.035757 | 0.0 | 2.96 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.09 Other | | 0.1075 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1987276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1987276 -384.96677 -384.96677 -242.73855 6.3550894 76.000499 -810.57123 -384.96677 0 1987300 -384.97094 -384.97094 7.9393872 120.00986 23.819464 -120.01116 -384.97094 0 1987400 -384.97121 -384.97121 -1.5483965 -1.4560444 -9.3788889 6.1897439 -384.97121 0 1987500 -384.97121 -384.97121 0.69684845 1.5075853 0.63487819 -0.051918114 -384.97121 0 1987600 -384.97121 -384.97121 0.48652985 0.22889264 0.72111652 0.50958039 -384.97121 0 1987700 -384.97121 -384.97121 0.11689213 0.14716335 -0.16239794 0.36591096 -384.97121 0 1987800 -384.97121 -384.97121 -0.015521999 -0.055966333 -0.12072155 0.13012189 -384.97121 0 1987900 -384.97121 -384.97121 0.073300335 0.046316711 0.14045549 0.033128809 -384.97121 0 1988000 -384.97121 -384.97121 -0.079787886 -0.053051172 0.024776951 -0.21108944 -384.97121 0 1988100 -384.97121 -384.97121 -0.0035251338 0.0092348026 -6.3766266e-05 -0.019746438 -384.97121 0 1988200 -384.97121 -384.97121 -0.010676552 -0.012118154 -0.01428348 -0.0056280234 -384.97121 0 1988300 -384.97121 -384.97121 -2.5147289e-06 -2.0426765e-05 -4.5814437e-05 5.8697015e-05 -384.97121 0 1988400 -384.97121 -384.97121 1.4578706e-08 -7.2199457e-07 7.9687477e-08 6.8604321e-07 -384.97121 0 1988497 -384.97121 -384.97121 -5.9718415e-09 -8.1845182e-09 -5.8319374e-09 -3.8990688e-09 -384.97121 0 Loop time of 1.34306 on 1 procs for 1221 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.966773184 -384.971211772 -384.971211772 Force two-norm initial, final = 0.667104 9.0021e-12 Force max component initial, final = 0.625305 6.31104e-12 Final line search alpha, max atom move = 1 6.31104e-12 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1578 | 1.1578 | 1.1578 | 0.0 | 86.20 Neigh | 0.028489 | 0.028489 | 0.028489 | 0.0 | 2.12 Comm | 0.038936 | 0.038936 | 0.038936 | 0.0 | 2.90 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.02 Modify | 0.0012708 | 0.0012708 | 0.0012708 | 0.0 | 0.09 Other | | 0.1163 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 1988497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1988497 -385.03316 -385.03316 -202.90425 -28.934452 124.85178 -704.63008 -385.03316 0 1988500 -385.03415 -385.03415 270.11713 29.754779 -417.31422 1197.9108 -385.03415 0 1988600 -385.03672 -385.03672 -1.3395604 -3.3158264 1.0988589 -1.8017137 -385.03672 0 1988700 -385.03673 -385.03673 0.10732193 -1.1341163 0.41784722 1.0382349 -385.03673 0 1988800 -385.03673 -385.03673 0.68421084 -0.23804516 0.91633876 1.3743389 -385.03673 0 1988900 -385.03673 -385.03673 -0.030683394 0.013297962 0.031067225 -0.13641537 -385.03673 0 1989000 -385.03673 -385.03673 -0.003847365 -0.0093673127 -0.049251876 0.047077094 -385.03673 0 1989100 -385.03673 -385.03673 0.00047349594 -0.00039927962 -0.0022340063 0.0040537737 -385.03673 0 1989200 -385.03673 -385.03673 0.00026988184 0.00023435527 0.00013161315 0.00044367711 -385.03673 0 1989300 -385.03673 -385.03673 -1.7119025e-06 -1.4787742e-06 -9.06431e-07 -2.7505024e-06 -385.03673 0 1989400 -385.03673 -385.03673 2.2227671e-09 -5.1875585e-09 4.4713282e-09 7.3845316e-09 -385.03673 0 1989413 -385.03673 -385.03673 2.1911181e-09 6.9148557e-09 6.6492419e-09 -6.9907432e-09 -385.03673 0 Loop time of 0.922547 on 1 procs for 916 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 = -385.03316046 -385.036730254 -385.036730254 Force two-norm initial, final = 0.588311 1.16294e-11 Force max component initial, final = 0.543438 5.39304e-12 Final line search alpha, max atom move = 1 5.39304e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79179 | 0.79179 | 0.79179 | 0.0 | 85.83 Neigh | 0.020531 | 0.020531 | 0.020531 | 0.0 | 2.23 Comm | 0.027318 | 0.027318 | 0.027318 | 0.0 | 2.96 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.10 Other | | 0.08182 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 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 : 1989413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1989413 -385.08836 -385.08836 -159.59538 -79.625358 167.22344 -566.38424 -385.08836 0 1989500 -385.0908 -385.0908 -0.59857213 -0.070455592 13.091483 -14.816744 -385.0908 0 1989600 -385.09082 -385.09082 2.4162751 3.0716226 1.3583813 2.8188213 -385.09082 0 1989700 -385.09082 -385.09082 -0.063697282 -0.0020867817 0.024707535 -0.2137126 -385.09082 0 1989800 -385.09082 -385.09082 -0.044549478 -0.050551819 -0.010698962 -0.072397653 -385.09082 0 1989900 -385.09082 -385.09082 -0.0048551928 0.0010591755 -0.015509309 -0.00011544516 -385.09082 0 1990000 -385.09082 -385.09082 -0.0003847288 -0.00095573325 -0.0010415306 0.00084307749 -385.09082 0 1990100 -385.09082 -385.09082 -1.9928644e-05 1.690415e-05 2.5308085e-05 -0.00010199817 -385.09082 0 1990197 -385.09082 -385.09082 -2.9197433e-09 -2.3834905e-09 1.0081054e-09 -7.3838447e-09 -385.09082 0 Loop time of 0.809481 on 1 procs for 784 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 = -385.088363629 -385.090816265 -385.090816265 Force two-norm initial, final = 0.488879 8.12068e-12 Force max component initial, final = 0.436729 5.69496e-12 Final line search alpha, max atom move = 1 5.69496e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67858 | 0.67858 | 0.67858 | 0.0 | 83.83 Neigh | 0.033415 | 0.033415 | 0.033415 | 0.0 | 4.13 Comm | 0.025229 | 0.025229 | 0.025229 | 0.0 | 3.12 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.09 Other | | 0.0714 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 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 : 1990197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1990197 -385.12864 -385.12864 -115.46236 -138.89105 200.37661 -407.87265 -385.12864 0 1990200 -385.12896 -385.12896 22.201931 431.01574 -381.23107 16.821122 -385.12896 0 1990300 -385.12996 -385.12996 -6.0814994 -9.6623326 -2.2419668 -6.3401989 -385.12996 0 1990400 -385.12996 -385.12996 -0.2948303 0.14181783 -0.15125603 -0.8750527 -385.12996 0 1990500 -385.12996 -385.12996 -0.35033901 -0.60071646 -0.43858655 -0.011714037 -385.12996 0 1990600 -385.12996 -385.12996 0.25714125 0.57006638 0.3630319 -0.16167453 -385.12996 0 1990627 -385.12996 -385.12996 -0.035040055 -0.025942038 -0.043080875 -0.036097252 -385.12996 0 Loop time of 0.456284 on 1 procs for 430 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 = -385.128641667 -385.129964319 -385.129964319 Force two-norm initial, final = 0.386138 7.89222e-05 Force max component initial, final = 0.314452 3.32008e-05 Final line search alpha, max atom move = 1 3.32008e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37782 | 0.37782 | 0.37782 | 0.0 | 82.80 Neigh | 0.02451 | 0.02451 | 0.02451 | 0.0 | 5.37 Comm | 0.014261 | 0.014261 | 0.014261 | 0.0 | 3.13 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.09 Other | | 0.03921 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 Neighbor list builds = 52 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 : 1990627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1990627 -385.15198 -385.15198 -65.229979 -192.00428 227.18534 -230.871 -385.15198 0 1990700 -385.15247 -385.15247 10.073372 8.1791761 11.096814 10.944126 -385.15247 0 1990800 -385.15247 -385.15247 -0.42767422 -0.59821246 -0.54331661 -0.14149358 -385.15247 0 1990900 -385.15247 -385.15247 -0.034870617 -0.27584761 -0.054416923 0.22565268 -385.15247 0 1991000 -385.15247 -385.15247 -0.1388269 -0.11817071 -0.20114391 -0.097166073 -385.15247 0 1991100 -385.15247 -385.15247 -0.0041124845 -0.0063419783 -0.0035282685 -0.0024672067 -385.15247 0 1991168 -385.15247 -385.15247 -0.00095786438 -0.0048095307 0.001740596 0.00019534162 -385.15247 0 Loop time of 0.545827 on 1 procs for 541 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 = -385.151975883 -385.152472589 -385.152472589 Force two-norm initial, final = 0.29885 4.10201e-06 Force max component initial, final = 0.177971 3.70798e-06 Final line search alpha, max atom move = 1 3.70798e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46986 | 0.46986 | 0.46986 | 0.0 | 86.08 Neigh | 0.010067 | 0.010067 | 0.010067 | 0.0 | 1.84 Comm | 0.016077 | 0.016077 | 0.016077 | 0.0 | 2.95 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.10 Other | | 0.04919 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 1991168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1991168 -385.15876 -385.15876 -20.601706 -236.6899 244.34979 -69.465012 -385.15876 0 1991200 -385.15887 -385.15887 -0.33719321 -1.0478948 -0.67705266 0.71336781 -385.15887 0 1991300 -385.15887 -385.15887 -0.5828743 -1.7352227 0.67201161 -0.68541185 -385.15887 0 1991400 -385.15887 -385.15887 -0.20341478 -0.074461454 -0.17140428 -0.3643786 -385.15887 0 1991500 -385.15887 -385.15887 0.51096706 0.65363677 0.36065036 0.51861406 -385.15887 0 1991600 -385.15887 -385.15887 -0.0032915681 -0.080703037 0.15228121 -0.081452873 -385.15887 0 1991700 -385.15887 -385.15887 0.0033960302 -0.0064612575 0.010166173 0.0064831746 -385.15887 0 1991800 -385.15887 -385.15887 0.0026157152 0.004004139 0.0056927529 -0.0018497462 -385.15887 0 1991900 -385.15887 -385.15887 0.0055528933 0.0041844585 0.0061088034 0.006365418 -385.15887 0 1992000 -385.15887 -385.15887 1.4648495e-06 3.5680079e-06 -1.4641209e-06 2.2906614e-06 -385.15887 0 1992092 -385.15887 -385.15887 -5.4072155e-09 3.9015606e-08 -1.6839468e-08 -3.8397784e-08 -385.15887 0 Loop time of 1.25229 on 1 procs for 924 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 = -385.158762072 -385.158872285 -385.158872285 Force two-norm initial, final = 0.268771 4.90019e-11 Force max component initial, final = 0.188348 3.00821e-11 Final line search alpha, max atom move = 1 3.00821e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0872 | 1.0872 | 1.0872 | 0.0 | 86.82 Neigh | 0.0052299 | 0.0052299 | 0.0052299 | 0.0 | 0.42 Comm | 0.039312 | 0.039312 | 0.039312 | 0.0 | 3.14 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.08 Other | | 0.1194 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1992092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1992092 -385.15159 -385.15159 16.875012 -264.67273 250.16654 65.131221 -385.15159 0 1992100 -385.1517 -385.1517 -1.5115182 3.0966472 -1.4752416 -6.1559603 -385.1517 0 1992200 -385.15171 -385.15171 -0.90407611 -1.1006535 -2.0255436 0.41396884 -385.15171 0 1992300 -385.15171 -385.15171 -0.065535534 -0.06558337 -0.0048915235 -0.12613171 -385.15171 0 1992400 -385.15171 -385.15171 0.16931991 0.1601391 0.23316955 0.11465108 -385.15171 0 1992500 -385.15171 -385.15171 0.077012414 0.054033409 0.10985481 0.067149024 -385.15171 0 1992600 -385.15171 -385.15171 -0.00041984923 0.00025045326 0.0014406857 -0.0029506867 -385.15171 0 1992700 -385.15171 -385.15171 -1.2146854e-05 -1.2392769e-06 -8.9492877e-06 -2.6251996e-05 -385.15171 0 1992711 -385.15171 -385.15171 3.0109221e-06 -4.3089845e-05 8.0978507e-05 -2.8855896e-05 -385.15171 0 Loop time of 0.670824 on 1 procs for 619 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 = -385.151594829 -385.151706572 -385.151706572 Force two-norm initial, final = 0.286173 7.44531e-08 Force max component initial, final = 0.204009 6.23995e-08 Final line search alpha, max atom move = 1 6.23995e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58212 | 0.58212 | 0.58212 | 0.0 | 86.78 Neigh | 0.0044947 | 0.0044947 | 0.0044947 | 0.0 | 0.67 Comm | 0.019634 | 0.019634 | 0.019634 | 0.0 | 2.93 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.09 Other | | 0.06379 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 1992711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1992711 -385.13438 -385.13438 40.143196 -274.88682 243.40164 151.91476 -385.13438 0 1992800 -385.13466 -385.13466 0.75982614 0.43743941 2.6846063 -0.84256729 -385.13466 0 1992900 -385.13466 -385.13466 -0.38376922 -0.88276693 -0.12555601 -0.14298473 -385.13466 0 1993000 -385.13466 -385.13466 0.052339753 -0.15232287 0.18962388 0.11971825 -385.13466 0 1993100 -385.13466 -385.13466 -0.037884952 -0.039610507 -0.034290514 -0.039753836 -385.13466 0 1993200 -385.13466 -385.13466 -0.001582127 -0.019421445 0.0076888401 0.0069862243 -385.13466 0 1993300 -385.13466 -385.13466 -0.0015826368 -0.0015878107 -0.0016493803 -0.0015107194 -385.13466 0 1993400 -385.13466 -385.13466 -0.00011868022 -7.446889e-05 -6.4521687e-05 -0.00021705009 -385.13466 0 1993500 -385.13466 -385.13466 -2.6103303e-07 -4.2929837e-07 -3.5995949e-07 6.1587823e-09 -385.13466 0 1993508 -385.13466 -385.13466 3.9476904e-10 -1.6869784e-08 -9.396054e-09 2.7450145e-08 -385.13466 0 Loop time of 0.989987 on 1 procs for 797 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 = -385.134383563 -385.134663569 -385.134663569 Force two-norm initial, final = 0.31077 3.83444e-11 Force max component initial, final = 0.211888 2.1158e-11 Final line search alpha, max atom move = 1 2.1158e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86292 | 0.86292 | 0.86292 | 0.0 | 87.16 Neigh | 0.0064483 | 0.0064483 | 0.0064483 | 0.0 | 0.65 Comm | 0.025396 | 0.025396 | 0.025396 | 0.0 | 2.57 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.09 Other | | 0.09418 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 Neighbor list builds = 14 Dangerous builds = 9 All done Total wall time: 0:45:01 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.49213 3.49213 3.49213 Created orthogonal box = (0 0 0) to (4.27697 2.46931 116.938) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70262 4.93861 6.04854 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 = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 2 1 30 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) = 4.383 | 4.383 | 4.383 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -384.40322 -384.40322 2778.5798 -764.69042 -764.69042 9865.1202 -384.40322 0 100 -384.83858 -384.83858 61.059533 70.614402 68.236415 44.32778 -384.83858 0 200 -384.84141 -384.84141 29.804797 -7.4653271 -18.386867 115.26659 -384.84141 0 300 -384.84253 -384.84253 37.100115 12.753244 8.2370041 90.310097 -384.84253 0 400 -384.84279 -384.84279 -3.8084685 -6.9598567 -4.6345622 0.16901336 -384.84279 0 500 -385.011 -385.011 972.75201 1073.484 846.24857 998.52348 -385.011 0 600 -385.13852 -385.13852 208.90139 -930.81251 1471.1435 86.373227 -385.13852 0 700 -385.16292 -385.16292 -100.92795 129.7147 -46.473437 -386.02511 -385.16292 0 800 -385.17647 -385.17647 88.919396 -12.509792 207.00317 72.264813 -385.17647 0 900 -385.18066 -385.18066 -62.91621 -79.993483 75.474877 -184.23002 -385.18066 0 1000 -385.18169 -385.18169 -138.10459 -112.13335 -193.69016 -108.49026 -385.18169 0 1100 -385.18559 -385.18559 -20.221122 13.421226 -34.121474 -39.963118 -385.18559 0 1200 -385.18566 -385.18566 -10.522341 -9.8278972 -8.7385949 -13.000531 -385.18566 0 1300 -385.18567 -385.18567 -2.6075825 -0.5154314 -4.1336246 -3.1736916 -385.18567 0 1400 -385.18567 -385.18567 0.69351326 0.42338373 1.0192878 0.63786822 -385.18567 0 1500 -385.18567 -385.18567 2.4419781 3.1808556 1.4172482 2.7278306 -385.18567 0 1600 -385.18567 -385.18567 -0.27384866 -0.49234564 1.9162698 -2.2454701 -385.18567 0 1700 -385.18567 -385.18567 -0.052142456 -0.02751483 -0.18210256 0.053190016 -385.18567 0 1800 -385.18567 -385.18567 -0.046269697 -0.074519808 -0.051585157 -0.012704125 -385.18567 0 1900 -385.18567 -385.18567 -0.01120375 0.0076490515 -0.027411544 -0.013848757 -385.18567 0 2000 -385.18567 -385.18567 -0.00015569679 -0.00032910038 -0.00015311597 1.5125976e-05 -385.18567 0 2100 -385.18567 -385.18567 -0.00051655365 -0.001042855 -0.00039892827 -0.00010787773 -385.18567 0 2200 -385.18567 -385.18567 0.00026795791 0.00027092281 0.00028704153 0.0002459094 -385.18567 0 2300 -385.18567 -385.18567 -2.2526827e-07 -2.8684783e-07 -1.5811805e-07 -2.3083893e-07 -385.18567 0 2387 -385.18567 -385.18567 -2.0236739e-08 -3.0704482e-08 -8.2290888e-08 5.2285152e-08 -385.18567 0 Loop time of 3.11465 on 1 procs for 2387 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 = -384.403223661 -385.185671675 -385.185671675 Force two-norm initial, final = 8.5179 8.16308e-11 Force max component initial, final = 7.60432 6.36038e-11 Final line search alpha, max atom move = 1 6.36038e-11 Iterations, force evaluations = 2387 4773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2711 | 2.2711 | 2.2711 | 0.0 | 72.92 Neigh | 0.48097 | 0.48097 | 0.48097 | 0.0 | 15.44 Comm | 0.11113 | 0.11113 | 0.11113 | 0.0 | 3.57 Output | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2509 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4505 ave 4505 max 4505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 Neighbor list builds = 921 Dangerous builds = 599 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 : 2387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2387 -385.14853 -385.14853 -119.43723 -2228.0235 2025.0269 -155.31519 -385.14853 0 2400 -385.15716 -385.15716 -8.4492331 -48.366093 -19.544914 42.563308 -385.15716 0 2500 -385.15858 -385.15858 77.123432 96.129544 54.284187 80.956566 -385.15858 0 2600 -385.15874 -385.15874 -14.201295 -22.413185 -9.2527531 -10.937948 -385.15874 0 2700 -385.15881 -385.15881 -6.0900167 -4.1231168 -5.1633499 -8.9835834 -385.15881 0 2800 -385.15886 -385.15886 -12.44422 -20.989616 -33.573313 17.230269 -385.15886 0 2900 -385.15888 -385.15888 -2.9569339 -5.887341 2.857644 -5.8411047 -385.15888 0 3000 -385.15889 -385.15889 1.279332 2.0075924 -1.2315481 3.0619518 -385.15889 0 3100 -385.15889 -385.15889 1.6211044 1.9262011 0.72466832 2.2124436 -385.15889 0 3200 -385.1589 -385.1589 -2.8083782 -1.0293958 -4.597988 -2.7977507 -385.1589 0 3300 -385.1589 -385.1589 -2.5690946 -4.3574454 -6.4349571 3.0851186 -385.1589 0 3400 -385.15891 -385.15891 -0.20531617 -0.40174167 0.016049041 -0.23025587 -385.15891 0 3500 -385.15891 -385.15891 0.072829825 0.099016556 0.32679858 -0.20732566 -385.15891 0 3600 -385.15891 -385.15891 0.036807564 0.068722463 0.033563908 0.0081363204 -385.15891 0 3700 -385.15891 -385.15891 0.024135819 0.029491574 0.0018039257 0.041111958 -385.15891 0 3744 -385.15891 -385.15891 0.025571188 0.041961261 -0.010528265 0.045280569 -385.15891 0 Loop time of 1.58883 on 1 procs for 1357 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 = -385.148532302 -385.158905573 -385.158905573 Force two-norm initial, final = 2.32686 4.87848e-05 Force max component initial, final = 1.71767 3.49045e-05 Final line search alpha, max atom move = 1 3.49045e-05 Iterations, force evaluations = 1357 2714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3209 | 1.3209 | 1.3209 | 0.0 | 83.13 Neigh | 0.078593 | 0.078593 | 0.078593 | 0.0 | 4.95 Comm | 0.048356 | 0.048356 | 0.048356 | 0.0 | 3.04 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1407 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 Neighbor list builds = 150 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3744 -385.15872 -385.15872 -0.21289158 -41.546455 40.521356 0.38642482 -385.15872 0 3800 -385.15872 -385.15872 -0.029864697 -0.068747261 -0.079214303 0.058367472 -385.15872 0 3855 -385.15872 -385.15872 0.0015394737 0.0096532224 0.00025103383 -0.0052858351 -385.15872 0 Loop time of 0.129834 on 1 procs for 111 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 = -385.158718425 -385.158720324 -385.158720324 Force two-norm initial, final = 0.0447602 1.34417e-05 Force max component initial, final = 0.032024 7.4411e-06 Final line search alpha, max atom move = 1 7.4411e-06 Iterations, force evaluations = 111 222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11362 | 0.11362 | 0.11362 | 0.0 | 87.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037262 | 0.0037262 | 0.0037262 | 0.0 | 2.87 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.09 Other | | 0.01234 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 3855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3855 -385.15818 -385.15818 1.6024305 -42.245969 41.343509 5.7097513 -385.15818 0 3900 -385.15818 -385.15818 -0.21736399 -0.19619217 -0.19566637 -0.26023343 -385.15818 0 4000 -385.15818 -385.15818 0.076967458 0.13177459 0.073335815 0.025791974 -385.15818 0 4100 -385.15818 -385.15818 0.012191304 -0.0097823071 -0.0060515199 0.052407739 -385.15818 0 4200 -385.15818 -385.15818 0.0031890263 0.0024832889 0.017620195 -0.010536405 -385.15818 0 4300 -385.15818 -385.15818 0.00024294082 0.0029308672 -0.0022886893 8.6644603e-05 -385.15818 0 4400 -385.15818 -385.15818 3.4483391e-05 1.7993161e-05 4.9354912e-05 3.6102101e-05 -385.15818 0 4492 -385.15818 -385.15818 9.5722748e-07 5.9570682e-08 3.6480553e-06 -8.359435e-07 -385.15818 0 Loop time of 0.687966 on 1 procs for 637 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 = -385.158178453 -385.158181108 -385.158181108 Force two-norm initial, final = 0.0458914 6.03468e-09 Force max component initial, final = 0.0325632 2.81177e-09 Final line search alpha, max atom move = 1 2.81177e-09 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60271 | 0.60271 | 0.60271 | 0.0 | 87.61 Neigh | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.15 Comm | 0.01954 | 0.01954 | 0.01954 | 0.0 | 2.84 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.10 Other | | 0.06381 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 4492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4492 -385.1573 -385.1573 1.947395 -42.853603 41.225957 7.4698309 -385.1573 0 4500 -385.1573 -385.1573 1.3631028 1.6593999 0.61514313 1.8147653 -385.1573 0 4600 -385.1573 -385.1573 -0.026361129 0.09736524 -0.075001019 -0.10144761 -385.1573 0 4700 -385.1573 -385.1573 0.003573468 -0.017978642 -0.017637158 0.046336204 -385.1573 0 4800 -385.1573 -385.1573 0.00015282085 -0.0078152316 0.003097812 0.0051758822 -385.1573 0 4900 -385.1573 -385.1573 -1.6569309e-06 0.00020919505 0.00023652497 -0.00045069081 -385.1573 0 5000 -385.1573 -385.1573 1.2923798e-06 -5.5715652e-06 4.6202315e-06 4.8284731e-06 -385.1573 0 5100 -385.1573 -385.1573 -2.1246145e-07 -3.5098767e-07 -3.2089366e-07 3.4496993e-08 -385.1573 0 5176 -385.1573 -385.1573 5.9433847e-09 5.9060595e-09 6.4382041e-09 5.4858903e-09 -385.1573 0 Loop time of 0.760715 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.157297326 -385.15729972 -385.15729972 Force two-norm initial, final = 0.046277 9.08393e-12 Force max component initial, final = 0.0330316 4.96233e-12 Final line search alpha, max atom move = 1 4.96233e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66636 | 0.66636 | 0.66636 | 0.0 | 87.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021827 | 0.021827 | 0.021827 | 0.0 | 2.87 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.10 Other | | 0.07159 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 5176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5176 -385.15609 -385.15609 1.6490464 -43.691091 40.286357 8.3518739 -385.15609 0 5200 -385.1561 -385.1561 0.056672603 -0.46255409 0.47929289 0.15327901 -385.1561 0 5300 -385.1561 -385.1561 0.00080063491 -0.045832452 -0.20441952 0.25265388 -385.1561 0 5400 -385.1561 -385.1561 -0.018444564 0.014983932 -0.046221634 -0.024095991 -385.1561 0 5500 -385.1561 -385.1561 0.00077439659 0.00080882802 0.004807366 -0.0032930042 -385.1561 0 5600 -385.1561 -385.1561 -1.4243584e-05 0.00031856425 -0.00042998138 6.8686373e-05 -385.1561 0 5697 -385.1561 -385.1561 -4.629763e-08 -6.9086298e-08 -1.7043016e-08 -5.2763577e-08 -385.1561 0 Loop time of 0.559065 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 = -385.156094184 -385.156096852 -385.156096852 Force two-norm initial, final = 0.0463883 6.87072e-11 Force max component initial, final = 0.0336773 5.32552e-11 Final line search alpha, max atom move = 1 5.32552e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48946 | 0.48946 | 0.48946 | 0.0 | 87.55 Neigh | 0.001298 | 0.001298 | 0.001298 | 0.0 | 0.23 Comm | 0.015932 | 0.015932 | 0.015932 | 0.0 | 2.85 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.10 Other | | 0.05173 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 5697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5697 -385.15458 -385.15458 5.5789096 -42.93568 41.677975 17.994434 -385.15458 0 5700 -385.15458 -385.15458 -0.31680633 -5.0505837 -5.3216984 9.4218631 -385.15458 0 5800 -385.15459 -385.15459 -0.023372964 -0.094450092 0.0028038878 0.021527314 -385.15459 0 5900 -385.15459 -385.15459 0.015118784 0.037053623 0.008678109 -0.00037537968 -385.15459 0 6000 -385.15459 -385.15459 0.00044922448 -0.0011442445 0.010661829 -0.0081699106 -385.15459 0 6100 -385.15459 -385.15459 -0.00026641545 -0.00056958075 -0.00056906254 0.00033939695 -385.15459 0 6200 -385.15459 -385.15459 1.5026699e-05 1.5457915e-05 2.4830285e-05 4.7918975e-06 -385.15459 0 6300 -385.15459 -385.15459 -3.3458069e-08 -7.3659823e-08 -1.342898e-07 1.0757542e-07 -385.15459 0 6364 -385.15459 -385.15459 4.1556545e-08 6.2378662e-08 6.2936969e-09 5.5997276e-08 -385.15459 0 Loop time of 0.7466 on 1 procs for 667 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 = -385.154582544 -385.154587194 -385.154587194 Force two-norm initial, final = 0.048545 6.52071e-11 Force max component initial, final = 0.0330951 4.8085e-11 Final line search alpha, max atom move = 1 4.8085e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65299 | 0.65299 | 0.65299 | 0.0 | 87.46 Neigh | 0.001276 | 0.001276 | 0.001276 | 0.0 | 0.17 Comm | 0.021343 | 0.021343 | 0.021343 | 0.0 | 2.86 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.10 Other | | 0.07008 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 6364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6364 -385.15278 -385.15278 4.883885 -43.382315 40.687497 17.346473 -385.15278 0 6400 -385.15278 -385.15278 -0.21708575 0.041440389 -0.082399501 -0.61029814 -385.15278 0 6500 -385.15278 -385.15278 -0.22147694 -0.2648256 -0.52116021 0.12155501 -385.15278 0 6600 -385.15278 -385.15278 -0.10096316 -0.17529645 -0.079037336 -0.048555682 -385.15278 0 6700 -385.15278 -385.15278 -0.081034144 -0.19292095 -0.035750284 -0.014431196 -385.15278 0 6800 -385.15278 -385.15278 -0.00028379523 0.0018875204 0.0009383649 -0.003677271 -385.15278 0 6900 -385.15278 -385.15278 1.5743173e-06 1.8748275e-05 -1.2460274e-05 -1.5650486e-06 -385.15278 0 7000 -385.15278 -385.15278 1.5744422e-08 5.8384559e-07 -3.9826877e-07 -1.3834356e-07 -385.15278 0 7056 -385.15278 -385.15278 -7.9114449e-09 7.9982233e-09 -5.2975856e-08 2.1243298e-08 -385.15278 0 Loop time of 0.761828 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 = -385.15277822 -385.152782716 -385.152782716 Force two-norm initial, final = 0.0481087 4.46426e-11 Force max component initial, final = 0.0334396 4.08327e-11 Final line search alpha, max atom move = 1 4.08327e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66757 | 0.66757 | 0.66757 | 0.0 | 87.63 Neigh | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.11 Comm | 0.021655 | 0.021655 | 0.021655 | 0.0 | 2.84 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.10 Other | | 0.07088 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 7056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7056 -385.1507 -385.1507 3.5493746 -44.335542 39.165606 15.81806 -385.1507 0 7100 -385.15071 -385.15071 0.63674738 -0.79615107 2.3402855 0.36610777 -385.15071 0 7200 -385.15071 -385.15071 -0.38693127 -0.34340446 -0.41241893 -0.40497043 -385.15071 0 7300 -385.15071 -385.15071 -0.0764743 -0.10267689 -0.082517824 -0.044228185 -385.15071 0 7400 -385.15071 -385.15071 0.0034289738 -0.0078649299 0.019494074 -0.0013422232 -385.15071 0 7500 -385.15071 -385.15071 2.2844773e-05 -0.00018231344 0.00047734937 -0.00022650161 -385.15071 0 7600 -385.15071 -385.15071 -1.6322545e-08 7.8752496e-08 -1.3838312e-07 1.0662994e-08 -385.15071 0 7603 -385.15071 -385.15071 -1.2172168e-07 -1.4986648e-07 -1.2788779e-07 -8.7410776e-08 -385.15071 0 Loop time of 0.567702 on 1 procs for 547 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 = -385.150702495 -385.150706875 -385.150706875 Force two-norm initial, final = 0.047553 1.93211e-10 Force max component initial, final = 0.0341746 1.15527e-10 Final line search alpha, max atom move = 1 1.15527e-10 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49771 | 0.49771 | 0.49771 | 0.0 | 87.67 Neigh | 0.0019462 | 0.0019462 | 0.0019462 | 0.0 | 0.34 Comm | 0.016235 | 0.016235 | 0.016235 | 0.0 | 2.86 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.10 Other | | 0.05114 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 7603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7603 -385.14837 -385.14837 5.9641946 -44.493547 40.47681 21.90932 -385.14837 0 7700 -385.14838 -385.14838 0.023334432 0.4805882 -0.48523934 0.074654432 -385.14838 0 7800 -385.14838 -385.14838 -0.35650802 -0.32281583 -0.54093574 -0.20577249 -385.14838 0 7900 -385.14838 -385.14838 0.00078969268 0.010249672 0.0019337282 -0.0098143222 -385.14838 0 7954 -385.14838 -385.14838 -0.0084180246 -0.0035213252 -0.012190748 -0.0095420002 -385.14838 0 Loop time of 0.39368 on 1 procs for 351 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 = -385.14837157 -385.148377607 -385.148377607 Force two-norm initial, final = 0.049907 1.28376e-05 Force max component initial, final = 0.0342966 9.39651e-06 Final line search alpha, max atom move = 1 9.39651e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34392 | 0.34392 | 0.34392 | 0.0 | 87.36 Neigh | 0.0014813 | 0.0014813 | 0.0014813 | 0.0 | 0.38 Comm | 0.011273 | 0.011273 | 0.011273 | 0.0 | 2.86 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.10 Other | | 0.03655 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 7954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7954 -385.1458 -385.1458 7.4545515 -44.597908 41.215487 25.746076 -385.1458 0 8000 -385.14581 -385.14581 -0.17943551 0.89727125 -0.55804249 -0.87753527 -385.14581 0 8100 -385.14581 -385.14581 0.0042128457 0.010973978 -0.36268614 0.3643507 -385.14581 0 8200 -385.14581 -385.14581 0.01020416 0.0047977512 0.1156185 -0.089803774 -385.14581 0 8300 -385.14581 -385.14581 -0.055778098 -0.12153476 -0.054316425 0.0085168967 -385.14581 0 8310 -385.14581 -385.14581 0.010835346 -0.0097726759 -0.0042843025 0.046563017 -385.14581 0 Loop time of 0.37124 on 1 procs for 356 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 = -385.145798443 -385.14580647 -385.14580647 Force two-norm initial, final = 0.05158 3.91527e-05 Force max component initial, final = 0.0343773 3.58918e-05 Final line search alpha, max atom move = 1 3.58918e-05 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32646 | 0.32646 | 0.32646 | 0.0 | 87.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010569 | 0.010569 | 0.010569 | 0.0 | 2.85 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.10 Other | | 0.03378 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 8310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8310 -385.14301 -385.14301 4.5186452 -45.315044 38.245424 20.625555 -385.14301 0 8400 -385.14301 -385.14301 0.29058791 0.56481334 0.73831415 -0.43136375 -385.14301 0 8500 -385.14301 -385.14301 0.063327984 -0.041034839 0.10741855 0.12360024 -385.14301 0 8600 -385.14301 -385.14301 0.0078396738 0.014532095 0.016456232 -0.0074693057 -385.14301 0 8619 -385.14301 -385.14301 -0.025051632 -0.054939842 -0.060082069 0.039867014 -385.14301 0 Loop time of 0.334474 on 1 procs for 309 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 = -385.143007157 -385.143013324 -385.143013324 Force two-norm initial, final = 0.0489818 7.31435e-05 Force max component initial, final = 0.0349305 4.63116e-05 Final line search alpha, max atom move = 1 4.63116e-05 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29078 | 0.29078 | 0.29078 | 0.0 | 86.94 Neigh | 0.0033438 | 0.0033438 | 0.0033438 | 0.0 | 1.00 Comm | 0.0096416 | 0.0096416 | 0.0096416 | 0.0 | 2.88 Output | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.02 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.10 Other | | 0.03033 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 8619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8619 -385.14001 -385.14001 5.4286138 -45.135993 37.923572 23.498262 -385.14001 0 8700 -385.14002 -385.14002 0.39167667 -0.32095179 0.76516359 0.73081822 -385.14002 0 8800 -385.14002 -385.14002 -0.21316222 -0.16827028 -0.14315612 -0.32806025 -385.14002 0 8900 -385.14002 -385.14002 -0.048366278 0.05182434 0.0064832752 -0.20340645 -385.14002 0 9000 -385.14002 -385.14002 0.004593847 0.0059763238 0.0038262792 0.0039789379 -385.14002 0 9100 -385.14002 -385.14002 -4.1511041e-05 -7.9392266e-05 6.3666822e-06 -5.1507538e-05 -385.14002 0 9200 -385.14002 -385.14002 9.3225189e-09 2.9736611e-06 -4.0969601e-06 1.1512666e-06 -385.14002 0 9300 -385.14002 -385.14002 1.5986612e-08 2.399725e-08 1.3876793e-08 1.0085792e-08 -385.14002 0 9336 -385.14002 -385.14002 2.2728678e-09 -2.1187597e-09 4.7571941e-09 4.1801689e-09 -385.14002 0 Loop time of 0.780679 on 1 procs for 717 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 = -385.1400122 -385.140019315 -385.140019315 Force two-norm initial, final = 0.0496183 8.26831e-12 Force max component initial, final = 0.0347927 3.66691e-12 Final line search alpha, max atom move = 1 3.66691e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68462 | 0.68462 | 0.68462 | 0.0 | 87.70 Neigh | 0.001286 | 0.001286 | 0.001286 | 0.0 | 0.16 Comm | 0.022157 | 0.022157 | 0.022157 | 0.0 | 2.84 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.10 Other | | 0.07172 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 9336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9336 -385.13683 -385.13683 7.8531995 -44.455702 39.236226 28.779074 -385.13683 0 9400 -385.13684 -385.13684 -0.5312265 -0.47158946 -0.48279105 -0.639299 -385.13684 0 9500 -385.13684 -385.13684 0.0060320205 -0.10543244 -0.038015784 0.16154428 -385.13684 0 9600 -385.13684 -385.13684 -0.052240795 0.024632784 0.011140413 -0.19249558 -385.13684 0 9700 -385.13684 -385.13684 -0.0088726982 0.0021729912 -0.0044786087 -0.024312477 -385.13684 0 9800 -385.13684 -385.13684 -5.9061108e-05 0.00051085761 6.569514e-05 -0.00075373607 -385.13684 0 9900 -385.13684 -385.13684 9.487225e-05 -3.3457427e-05 6.6093179e-05 0.000251981 -385.13684 0 10000 -385.13684 -385.13684 -5.57625e-06 -5.6742129e-06 -6.1838966e-06 -4.8706404e-06 -385.13684 0 10089 -385.13684 -385.13684 4.5325679e-09 -1.0902374e-08 5.2162189e-09 1.9283859e-08 -385.13684 0 Loop time of 0.856054 on 1 procs for 753 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 = -385.136830933 -385.136840029 -385.136840029 Force two-norm initial, final = 0.0517694 2.28292e-11 Force max component initial, final = 0.0342686 1.48648e-11 Final line search alpha, max atom move = 1 1.48648e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.749 | 0.749 | 0.749 | 0.0 | 87.49 Neigh | 0.001359 | 0.001359 | 0.001359 | 0.0 | 0.16 Comm | 0.024244 | 0.024244 | 0.024244 | 0.0 | 2.83 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.10 Other | | 0.08041 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 10089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10089 -385.13348 -385.13348 8.795323 -43.964225 39.288822 31.061372 -385.13348 0 10100 -385.13349 -385.13349 -1.0314584 -0.62225777 -2.0892245 -0.38289298 -385.13349 0 10200 -385.13349 -385.13349 0.2234 0.67896171 -0.080390261 0.071628565 -385.13349 0 10300 -385.13349 -385.13349 0.19999164 0.080203324 0.46158211 0.058189484 -385.13349 0 10400 -385.13349 -385.13349 0.039059787 0.12842268 -0.044377971 0.033134656 -385.13349 0 10500 -385.13349 -385.13349 0.001141679 0.0012171906 0.0010561341 0.0011517123 -385.13349 0 10600 -385.13349 -385.13349 2.6503262e-06 6.3053959e-06 6.7477271e-06 -5.1021445e-06 -385.13349 0 10700 -385.13349 -385.13349 3.7922274e-08 7.7209333e-08 2.2883072e-07 -1.9227323e-07 -385.13349 0 10726 -385.13349 -385.13349 1.1013935e-07 8.4479928e-08 -7.4514652e-08 3.2045279e-07 -385.13349 0 Loop time of 0.72241 on 1 procs for 637 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 = -385.133477892 -385.13348855 -385.13348855 Force two-norm initial, final = 0.0525132 2.6381e-10 Force max component initial, final = 0.0338901 2.4702e-10 Final line search alpha, max atom move = 1 2.4702e-10 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63253 | 0.63253 | 0.63253 | 0.0 | 87.56 Neigh | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.11 Comm | 0.020574 | 0.020574 | 0.020574 | 0.0 | 2.85 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.10 Other | | 0.06761 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 10726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10726 -385.12997 -385.12997 7.5816407 -43.608409 37.346371 29.006961 -385.12997 0 10800 -385.12998 -385.12998 -0.13293918 0.10772619 -0.099752575 -0.40679116 -385.12998 0 10874 -385.12998 -385.12998 -0.07851913 -0.060640292 -0.0054362325 -0.16948087 -385.12998 0 Loop time of 0.180169 on 1 procs for 148 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 = -385.129972863 -385.129983021 -385.129983021 Force two-norm initial, final = 0.0506583 0.000162211 Force max component initial, final = 0.0336161 0.000130645 Final line search alpha, max atom move = 1 0.000130645 Iterations, force evaluations = 148 296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15752 | 0.15752 | 0.15752 | 0.0 | 87.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050902 | 0.0050902 | 0.0050902 | 0.0 | 2.83 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.10 Other | | 0.01736 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 10874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10874 -385.12633 -385.12633 6.6453974 -42.974656 35.810579 27.100269 -385.12633 0 10900 -385.12634 -385.12634 6.5187333 2.4274559 11.658579 5.4701648 -385.12634 0 11000 -385.12634 -385.12634 0.23440706 -0.10143826 0.33470955 0.46994987 -385.12634 0 11100 -385.12634 -385.12634 0.20586161 0.35807613 -0.060479836 0.31998856 -385.12634 0 11200 -385.12634 -385.12634 0.017304024 0.010331187 -0.008043458 0.049624344 -385.12634 0 11300 -385.12634 -385.12634 0.00081902745 0.0008661694 0.00077087416 0.00082003879 -385.12634 0 11400 -385.12634 -385.12634 6.2560987e-07 2.2107932e-05 1.1719218e-05 -3.195032e-05 -385.12634 0 11431 -385.12634 -385.12634 -5.6230773e-06 -6.2025749e-06 -6.0731997e-06 -4.5934574e-06 -385.12634 0 Loop time of 0.628623 on 1 procs for 557 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 = -385.126331404 -385.1263406 -385.1263406 Force two-norm initial, final = 0.0489407 7.80738e-09 Force max component initial, final = 0.0331279 4.78168e-09 Final line search alpha, max atom move = 1 4.78168e-09 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55022 | 0.55022 | 0.55022 | 0.0 | 87.53 Neigh | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.13 Comm | 0.018158 | 0.018158 | 0.018158 | 0.0 | 2.89 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.10 Other | | 0.05869 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 11431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11431 -385.12257 -385.12257 8.1543601 -41.603508 35.973396 30.093192 -385.12257 0 11500 -385.12258 -385.12258 -0.36537754 -0.037837283 -0.83596228 -0.22233305 -385.12258 0 11600 -385.12258 -385.12258 -0.21019996 0.0062673613 -0.32058439 -0.31628286 -385.12258 0 11700 -385.12258 -385.12258 -0.18854241 -0.40717254 -0.23547124 0.077016545 -385.12258 0 11800 -385.12258 -385.12258 0.32748389 0.17524532 0.47118047 0.33602587 -385.12258 0 11900 -385.12258 -385.12258 0.032984652 0.062544965 0.0084261774 0.027982813 -385.12258 0 12000 -385.12258 -385.12258 -3.1387351e-06 -2.797544e-05 -2.5147883e-05 4.3707118e-05 -385.12258 0 12100 -385.12258 -385.12258 -8.9915653e-06 -1.4870335e-05 2.6744333e-06 -1.4778794e-05 -385.12258 0 12200 -385.12258 -385.12258 1.0535071e-09 3.6800807e-08 1.5468253e-08 -4.9108538e-08 -385.12258 0 12237 -385.12258 -385.12258 3.1423496e-08 1.1087757e-08 4.1111883e-08 4.2070848e-08 -385.12258 0 Loop time of 0.865348 on 1 procs for 806 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 = -385.122567236 -385.122577646 -385.122577646 Force two-norm initial, final = 0.0495187 4.67511e-11 Force max component initial, final = 0.0320712 3.24311e-11 Final line search alpha, max atom move = 1 3.24311e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75968 | 0.75968 | 0.75968 | 0.0 | 87.79 Neigh | 0.001317 | 0.001317 | 0.001317 | 0.0 | 0.15 Comm | 0.024339 | 0.024339 | 0.024339 | 0.0 | 2.81 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.10 Other | | 0.079 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 12237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12237 -385.1187 -385.1187 9.4210373 -40.223774 35.77294 32.713946 -385.1187 0 12300 -385.11871 -385.11871 1.7017463 2.0028905 0.45760621 2.6447423 -385.11871 0 12400 -385.11871 -385.11871 0.17148748 0.0883703 0.12844713 0.29764502 -385.11871 0 12500 -385.11871 -385.11871 0.016123573 0.0069751261 0.020200117 0.021195477 -385.11871 0 12521 -385.11871 -385.11871 -0.016190369 -0.021203539 -0.00084419419 -0.026523373 -385.11871 0 Loop time of 0.321456 on 1 procs for 284 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 = -385.11869614 -385.118707747 -385.118707747 Force two-norm initial, final = 0.0499442 2.78884e-05 Force max component initial, final = 0.0310079 2.04462e-05 Final line search alpha, max atom move = 1 2.04462e-05 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28131 | 0.28131 | 0.28131 | 0.0 | 87.51 Neigh | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.26 Comm | 0.009058 | 0.009058 | 0.009058 | 0.0 | 2.82 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.10 Other | | 0.02988 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 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 : 12521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12521 -385.11473 -385.11473 10.090217 -38.36816 35.307707 33.331105 -385.11473 0 12600 -385.11474 -385.11474 -0.17966459 -0.2896547 0.85655667 -1.1058957 -385.11474 0 12700 -385.11474 -385.11474 0.020433868 -0.059537353 0.065952804 0.054886151 -385.11474 0 12800 -385.11474 -385.11474 0.0014112125 -0.0021417746 0.018020916 -0.011645504 -385.11474 0 12900 -385.11474 -385.11474 -0.00072663364 -0.00063222577 -0.023762092 0.022214417 -385.11474 0 13000 -385.11474 -385.11474 -3.0628048e-05 -0.00023301892 -0.00033779233 0.0004789271 -385.11474 0 13100 -385.11474 -385.11474 -4.7292598e-05 -4.9802553e-05 -4.200304e-05 -5.0072201e-05 -385.11474 0 13200 -385.11474 -385.11474 -4.3148996e-06 -9.2874156e-06 3.8921895e-06 -7.5494729e-06 -385.11474 0 13300 -385.11474 -385.11474 -6.988784e-10 4.5013052e-08 -9.597939e-08 4.8869703e-08 -385.11474 0 13328 -385.11474 -385.11474 1.7342547e-09 1.004379e-08 -8.8204332e-10 -3.9589823e-09 -385.11474 0 Loop time of 0.914948 on 1 procs for 807 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 = -385.114732251 -385.114744308 -385.114744308 Force two-norm initial, final = 0.0491335 9.93284e-12 Force max component initial, final = 0.0295778 7.74316e-12 Final line search alpha, max atom move = 1 7.74316e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7997 | 0.7997 | 0.7997 | 0.0 | 87.40 Neigh | 0.0026319 | 0.0026319 | 0.0026319 | 0.0 | 0.29 Comm | 0.026027 | 0.026027 | 0.026027 | 0.0 | 2.84 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.10 Other | | 0.08553 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 13328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13328 -385.11069 -385.11069 10.567308 -36.662711 34.41026 33.954373 -385.11069 0 13400 -385.1107 -385.1107 0.58049559 -2.7783449 1.2088299 3.3110017 -385.1107 0 13500 -385.1107 -385.1107 0.20070263 0.13715092 0.19502389 0.26993308 -385.1107 0 13583 -385.1107 -385.1107 -0.00086076779 -0.00036085227 0.0001635739 -0.002385025 -385.1107 0 Loop time of 0.299165 on 1 procs for 255 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 = -385.11069016 -385.110701762 -385.110701762 Force two-norm initial, final = 0.0482659 2.61624e-06 Force max component initial, final = 0.0282634 1.8386e-06 Final line search alpha, max atom move = 1 1.8386e-06 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26391 | 0.26391 | 0.26391 | 0.0 | 88.22 Neigh | 0.001302 | 0.001302 | 0.001302 | 0.0 | 0.44 Comm | 0.0081985 | 0.0081985 | 0.0081985 | 0.0 | 2.74 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.08 Other | | 0.02546 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13583 -385.10658 -385.10658 12.107778 -34.342283 34.36725 36.298367 -385.10658 0 13600 -385.10659 -385.10659 -0.94789062 -1.9418335 -0.27735464 -0.62448375 -385.10659 0 13700 -385.10659 -385.10659 -0.16386313 -0.25256706 -0.21025533 -0.028766989 -385.10659 0 13800 -385.10659 -385.10659 -0.073334008 -0.033655633 -0.14673632 -0.039610072 -385.10659 0 13900 -385.10659 -385.10659 -0.0074058051 -0.00084024789 -0.0092484519 -0.012128715 -385.10659 0 13940 -385.10659 -385.10659 2.0980331e-05 -0.00021697038 -0.00013255141 0.00041246279 -385.10659 0 Loop time of 0.406571 on 1 procs for 357 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 = -385.10658044 -385.10659339 -385.10659339 Force two-norm initial, final = 0.048417 9.00164e-07 Force max component initial, final = 0.0279828 3.17969e-07 Final line search alpha, max atom move = 1 3.17969e-07 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35354 | 0.35354 | 0.35354 | 0.0 | 86.96 Neigh | 0.0033278 | 0.0033278 | 0.0033278 | 0.0 | 0.82 Comm | 0.012277 | 0.012277 | 0.012277 | 0.0 | 3.02 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.10 Other | | 0.03695 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 13940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13940 -385.10242 -385.10242 11.411626 -32.317462 32.458792 34.093548 -385.10242 0 14000 -385.10243 -385.10243 -1.1077805 -0.58713769 -1.0099058 -1.7262979 -385.10243 0 14100 -385.10243 -385.10243 -0.27121278 -0.05485205 0.16737787 -0.92616418 -385.10243 0 14200 -385.10243 -385.10243 0.061493882 0.091230783 0.10182039 -0.0085695275 -385.10243 0 14254 -385.10243 -385.10243 -9.6925845e-05 -0.00068996127 0.022075379 -0.021676196 -385.10243 0 Loop time of 0.347163 on 1 procs for 314 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 = -385.102419173 -385.102431378 -385.102431378 Force two-norm initial, final = 0.0456394 2.40371e-05 Force max component initial, final = 0.0262834 1.70181e-05 Final line search alpha, max atom move = 1 1.70181e-05 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30125 | 0.30125 | 0.30125 | 0.0 | 86.78 Neigh | 0.0034323 | 0.0034323 | 0.0034323 | 0.0 | 0.99 Comm | 0.010093 | 0.010093 | 0.010093 | 0.0 | 2.91 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.10 Other | | 0.03197 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 14254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14254 -385.09822 -385.09822 11.795366 -29.711505 31.510098 33.587504 -385.09822 0 14300 -385.09823 -385.09823 0.0087298961 0.36078409 -0.29272733 -0.041867069 -385.09823 0 14400 -385.09823 -385.09823 0.025164264 0.089117669 0.17339826 -0.18702314 -385.09823 0 14500 -385.09823 -385.09823 -0.02251124 0.0060106388 0.071713035 -0.14525739 -385.09823 0 14600 -385.09823 -385.09823 -0.026052904 0.00010197988 -0.027492937 -0.050767754 -385.09823 0 14700 -385.09823 -385.09823 0.001694539 0.0013479278 0.0015563796 0.0021793096 -385.09823 0 14785 -385.09823 -385.09823 1.1760862e-05 6.4383352e-05 -1.7807642e-05 -1.1293126e-05 -385.09823 0 Loop time of 0.613001 on 1 procs for 531 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 = -385.098217512 -385.098228881 -385.098228881 Force two-norm initial, final = 0.0438758 6.96237e-08 Force max component initial, final = 0.0258936 4.96375e-08 Final line search alpha, max atom move = 1 4.96375e-08 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53332 | 0.53332 | 0.53332 | 0.0 | 87.00 Neigh | 0.0038366 | 0.0038366 | 0.0038366 | 0.0 | 0.63 Comm | 0.017659 | 0.017659 | 0.017659 | 0.0 | 2.88 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.10 Other | | 0.05749 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 14785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14785 -385.09399 -385.09399 13.822587 -26.959018 31.678191 36.748588 -385.09399 0 14800 -385.094 -385.094 -1.2936489 3.9364794 -12.137509 4.3200831 -385.094 0 14900 -385.094 -385.094 0.32371576 0.29191797 0.45430712 0.22492219 -385.094 0 15000 -385.094 -385.094 0.34236039 0.5190135 0.046850482 0.4612172 -385.094 0 15100 -385.094 -385.094 0.2250656 0.072079923 0.34242717 0.26068971 -385.094 0 15200 -385.094 -385.094 0.056538795 0.035754602 -0.012420598 0.14628238 -385.094 0 15300 -385.094 -385.094 0.030338837 0.012670366 -0.0086790971 0.087025242 -385.094 0 15400 -385.094 -385.094 0.060898011 0.058202861 0.063055954 0.061435217 -385.094 0 15500 -385.094 -385.094 -0.10318307 -0.02947913 -0.17599767 -0.10407242 -385.094 0 15600 -385.094 -385.094 0.0013595009 0.0012033759 0.0013126832 0.0015624437 -385.094 0 15700 -385.094 -385.094 4.4160039e-07 1.7252281e-06 2.9969161e-06 -3.397343e-06 -385.094 0 15778 -385.094 -385.094 8.4029611e-09 -2.5363377e-08 3.5542804e-08 1.5029456e-08 -385.094 0 Loop time of 1.0553 on 1 procs for 993 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 = -385.093985923 -385.093997937 -385.093997937 Force two-norm initial, final = 0.0445572 4.8355e-11 Force max component initial, final = 0.0283309 2.74009e-11 Final line search alpha, max atom move = 1 2.74009e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92506 | 0.92506 | 0.92506 | 0.0 | 87.66 Neigh | 0.0017619 | 0.0017619 | 0.0017619 | 0.0 | 0.17 Comm | 0.030466 | 0.030466 | 0.030466 | 0.0 | 2.89 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.10 Other | | 0.09677 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 15778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15778 -385.08974 -385.08974 15.662688 -24.123138 31.584727 39.526475 -385.08974 0 15800 -385.08975 -385.08975 -0.38802643 0.4839486 -0.83730327 -0.81072461 -385.08975 0 15900 -385.08975 -385.08975 -0.084240721 0.27882686 0.11961618 -0.65116521 -385.08975 0 16000 -385.08975 -385.08975 -0.057620208 -0.050451151 -0.17157769 0.049168219 -385.08975 0 16100 -385.08975 -385.08975 0.035802667 0.030926692 0.079950973 -0.0034696642 -385.08975 0 16200 -385.08975 -385.08975 -0.054824442 -0.065760371 -0.038255785 -0.06045717 -385.08975 0 16300 -385.08975 -385.08975 -0.00024944192 -0.00049566982 -0.00014274669 -0.00010990924 -385.08975 0 16400 -385.08975 -385.08975 2.6803141e-05 2.7934012e-05 2.9743139e-05 2.2732273e-05 -385.08975 0 16500 -385.08975 -385.08975 -9.3077026e-09 4.4732953e-07 1.8758169e-07 -6.6283433e-07 -385.08975 0 16597 -385.08975 -385.08975 1.4801511e-08 2.1570046e-08 6.330832e-09 1.6503654e-08 -385.08975 0 Loop time of 0.857317 on 1 procs for 819 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 = -385.089736327 -385.089749558 -385.089749558 Force two-norm initial, final = 0.0451171 2.21446e-11 Force max component initial, final = 0.0304728 1.66301e-11 Final line search alpha, max atom move = 1 1.66301e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75029 | 0.75029 | 0.75029 | 0.0 | 87.52 Neigh | 0.0041094 | 0.0041094 | 0.0041094 | 0.0 | 0.48 Comm | 0.024297 | 0.024297 | 0.024297 | 0.0 | 2.83 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.10 Other | | 0.07764 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16597 -385.08548 -385.08548 15.357624 -21.597594 29.864044 37.806421 -385.08548 0 16600 -385.08548 -385.08548 17.44059 14.299853 -4.9753639 42.997281 -385.08548 0 16700 -385.08549 -385.08549 -0.0069649144 0.19365235 -0.80085966 0.58631257 -385.08549 0 16800 -385.08549 -385.08549 0.32518362 0.29119957 0.31719673 0.36715458 -385.08549 0 16900 -385.08549 -385.08549 0.0053358118 -0.051274378 0.099472238 -0.032190425 -385.08549 0 17000 -385.08549 -385.08549 0.00042110702 -0.0037584837 0.0091434139 -0.0041216092 -385.08549 0 17100 -385.08549 -385.08549 5.7434928e-06 6.9278961e-06 2.3446934e-05 -1.3144352e-05 -385.08549 0 17200 -385.08549 -385.08549 3.4979476e-06 3.3688215e-06 5.8704555e-06 1.2545659e-06 -385.08549 0 17252 -385.08549 -385.08549 8.6717123e-09 6.686381e-09 8.6415602e-09 1.0687196e-08 -385.08549 0 Loop time of 0.682811 on 1 procs for 655 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 = -385.085481924 -385.085494588 -385.085494588 Force two-norm initial, final = 0.0425479 3.21889e-11 Force max component initial, final = 0.0291472 8.2393e-12 Final line search alpha, max atom move = 1 8.2393e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59915 | 0.59915 | 0.59915 | 0.0 | 87.75 Neigh | 0.0016785 | 0.0016785 | 0.0016785 | 0.0 | 0.25 Comm | 0.019264 | 0.019264 | 0.019264 | 0.0 | 2.82 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.10 Other | | 0.06188 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 17252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17252 -385.08123 -385.08123 14.850603 -18.919952 28.079695 35.392067 -385.08123 0 17300 -385.08124 -385.08124 -2.6160239 -3.0816024 -4.1328082 -0.63366107 -385.08124 0 17400 -385.08124 -385.08124 0.16618774 0.017504621 0.25191184 0.22914674 -385.08124 0 17500 -385.08124 -385.08124 -0.061348936 -0.084115399 -0.10094591 0.001014498 -385.08124 0 17575 -385.08124 -385.08124 0.0099407923 0.05181645 0.056243776 -0.07823785 -385.08124 0 Loop time of 0.331271 on 1 procs for 323 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 = -385.081233433 -385.08124474 -385.08124474 Force two-norm initial, final = 0.0395295 9.11098e-05 Force max component initial, final = 0.0272862 6.03184e-05 Final line search alpha, max atom move = 1 6.03184e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28998 | 0.28998 | 0.28998 | 0.0 | 87.54 Neigh | 0.0021913 | 0.0021913 | 0.0021913 | 0.0 | 0.66 Comm | 0.009357 | 0.009357 | 0.009357 | 0.0 | 2.82 Output | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.02 Modify | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.09 Other | | 0.02937 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 17575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17575 -385.077 -385.077 15.60211 -16.058148 27.12276 35.741717 -385.077 0 17600 -385.07701 -385.07701 -2.0906953 -1.5645541 -0.52568557 -4.1818463 -385.07701 0 17700 -385.07701 -385.07701 -0.024878708 -0.0040044482 -0.02637109 -0.044260584 -385.07701 0 17800 -385.07701 -385.07701 -0.030563766 -0.0079869648 -0.11512458 0.03142025 -385.07701 0 17900 -385.07701 -385.07701 -0.017179321 0.0094073399 -0.028361845 -0.032583456 -385.07701 0 18000 -385.07701 -385.07701 -2.4846333e-05 -0.0011840757 0.0011567871 -4.7250413e-05 -385.07701 0 18051 -385.07701 -385.07701 9.6423174e-05 0.00029439856 -8.561171e-05 8.0482674e-05 -385.07701 0 Loop time of 0.51122 on 1 procs for 476 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 = -385.077001087 -385.077012036 -385.077012036 Force two-norm initial, final = 0.0385245 2.47976e-07 Force max component initial, final = 0.0275561 2.26984e-07 Final line search alpha, max atom move = 1 2.26984e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44568 | 0.44568 | 0.44568 | 0.0 | 87.18 Neigh | 0.003871 | 0.003871 | 0.003871 | 0.0 | 0.76 Comm | 0.014645 | 0.014645 | 0.014645 | 0.0 | 2.86 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.09 Other | | 0.04645 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 18051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18051 -385.0728 -385.0728 17.117215 -13.088453 26.69556 37.744537 -385.0728 0 18100 -385.07281 -385.07281 -4.1396573 -3.5836383 -3.6297105 -5.205623 -385.07281 0 18200 -385.07281 -385.07281 -0.012763358 -0.038262076 -0.014248372 0.014220373 -385.07281 0 18300 -385.07281 -385.07281 0.01256017 0.0084797896 0.021737229 0.0074634919 -385.07281 0 18400 -385.07281 -385.07281 0.00028827354 0.00032578356 0.00025260115 0.00028643591 -385.07281 0 18500 -385.07281 -385.07281 -1.6208037e-07 5.5045079e-07 3.0077321e-08 -1.0667692e-06 -385.07281 0 18542 -385.07281 -385.07281 9.58568e-10 2.8688439e-09 2.2215858e-09 -2.2147257e-09 -385.07281 0 Loop time of 0.528235 on 1 procs for 491 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 = -385.072795554 -385.072806956 -385.072806956 Force two-norm initial, final = 0.0388597 5.4851e-12 Force max component initial, final = 0.0291007 2.21194e-12 Final line search alpha, max atom move = 1 2.21194e-12 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46073 | 0.46073 | 0.46073 | 0.0 | 87.22 Neigh | 0.0041375 | 0.0041375 | 0.0041375 | 0.0 | 0.78 Comm | 0.014883 | 0.014883 | 0.014883 | 0.0 | 2.82 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.09 Other | | 0.0479 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 18542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18542 -385.06863 -385.06863 17.990857 -10.436926 25.880437 38.52906 -385.06863 0 18600 -385.06864 -385.06864 -0.1509489 -0.33356489 0.22508898 -0.34437078 -385.06864 0 18700 -385.06864 -385.06864 -0.00068574203 -0.01649167 0.027049458 -0.012615014 -385.06864 0 18800 -385.06864 -385.06864 -0.00061770003 -0.00042231061 -0.00054495953 -0.00088582994 -385.06864 0 18900 -385.06864 -385.06864 -1.4200668e-06 4.1341745e-05 -4.5910276e-05 3.0833124e-07 -385.06864 0 19000 -385.06864 -385.06864 -2.2023001e-08 -3.5131038e-08 -6.4588149e-09 -2.4479151e-08 -385.06864 0 19038 -385.06864 -385.06864 9.8743787e-09 -9.1874567e-10 4.6856027e-08 -1.6314145e-08 -385.06864 0 Loop time of 0.50363 on 1 procs for 496 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 = -385.068629038 -385.068640392 -385.068640392 Force two-norm initial, final = 0.0384918 3.84456e-11 Force max component initial, final = 0.0297061 3.61263e-11 Final line search alpha, max atom move = 1 3.61263e-11 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44239 | 0.44239 | 0.44239 | 0.0 | 87.84 Neigh | 0.001709 | 0.001709 | 0.001709 | 0.0 | 0.34 Comm | 0.014173 | 0.014173 | 0.014173 | 0.0 | 2.81 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.10 Other | | 0.04476 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 19038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19038 -385.06451 -385.06451 18.227591 -8.1341818 24.791071 38.025884 -385.06451 0 19100 -385.06452 -385.06452 -0.42676928 -0.57482997 -0.70791006 0.0024321879 -385.06452 0 19200 -385.06452 -385.06452 -0.19729922 -0.34754601 -0.064938019 -0.17941363 -385.06452 0 19300 -385.06452 -385.06452 0.009889074 0.010340726 0.0048104003 0.014516096 -385.06452 0 19400 -385.06452 -385.06452 -0.001397441 -0.0058986265 0.0046913327 -0.0029850293 -385.06452 0 19468 -385.06452 -385.06452 -9.9789987e-07 2.5130885e-07 4.2095804e-06 -7.4545888e-06 -385.06452 0 Loop time of 0.445252 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 = energy tolerance Energy initial, next-to-last, final = -385.064511694 -385.064522712 -385.064522712 Force two-norm initial, final = 0.0373467 3.44669e-08 Force max component initial, final = 0.0293186 7.34966e-09 Final line search alpha, max atom move = 1 7.34966e-09 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39035 | 0.39035 | 0.39035 | 0.0 | 87.67 Neigh | 0.001688 | 0.001688 | 0.001688 | 0.0 | 0.38 Comm | 0.012642 | 0.012642 | 0.012642 | 0.0 | 2.84 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.09 Other | | 0.04005 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 19468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19468 -385.06045 -385.06045 18.697014 -5.7219208 23.749787 38.063176 -385.06045 0 19500 -385.06046 -385.06046 -0.25789431 0.22087609 -0.28896857 -0.70559046 -385.06046 0 19578 -385.06047 -385.06047 -0.035486215 -0.079191487 -0.033320158 0.0060530001 -385.06047 0 Loop time of 0.126463 on 1 procs for 110 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.060454557 -385.060465185 -385.060465185 Force two-norm initial, final = 0.0366381 8.47029e-05 Force max component initial, final = 0.0293479 6.10611e-05 Final line search alpha, max atom move = 1 6.10611e-05 Iterations, force evaluations = 110 220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10935 | 0.10935 | 0.10935 | 0.0 | 86.47 Neigh | 0.002156 | 0.002156 | 0.002156 | 0.0 | 1.70 Comm | 0.0035553 | 0.0035553 | 0.0035553 | 0.0 | 2.81 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.03 Modify | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.10 Other | | 0.01123 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 19578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19578 -385.05647 -385.05647 19.367052 -3.4176118 22.878201 38.640568 -385.05647 0 19600 -385.05648 -385.05648 7.658808 5.8327811 7.7339296 9.4097132 -385.05648 0 19700 -385.05648 -385.05648 0.11697798 0.07474849 0.17620729 0.099978154 -385.05648 0 19800 -385.05648 -385.05648 0.064660795 0.26882583 -0.054038158 -0.020805292 -385.05648 0 19900 -385.05648 -385.05648 -0.0048698685 0.060873071 -0.071939011 -0.0035436653 -385.05648 0 20000 -385.05648 -385.05648 -0.038014112 -0.041618384 -0.037003685 -0.035420267 -385.05648 0 20100 -385.05648 -385.05648 -0.0017499141 0.0071735177 -0.0066476072 -0.0057756528 -385.05648 0 20200 -385.05648 -385.05648 -0.0045408717 -0.0081843146 0.010340176 -0.015778477 -385.05648 0 20300 -385.05648 -385.05648 0.0016786383 0.0022401445 0.00069389424 0.0021018761 -385.05648 0 20400 -385.05648 -385.05648 -7.9430319e-05 -4.5057012e-05 -6.2213282e-05 -0.00013102066 -385.05648 0 20500 -385.05648 -385.05648 -1.0430835e-06 -1.6057997e-06 -4.1658656e-07 -1.1068643e-06 -385.05648 0 20600 -385.05648 -385.05648 -2.5615859e-09 -5.6251127e-09 -9.0426634e-10 -1.1553787e-09 -385.05648 0 20608 -385.05648 -385.05648 -2.7720809e-08 -2.3941546e-08 -5.26162e-08 -6.6046805e-09 -385.05648 0 Loop time of 1.12886 on 1 procs for 1030 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 = -385.056468145 -385.056478532 -385.056478532 Force two-norm initial, final = 0.0364464 4.50233e-11 Force max component initial, final = 0.0297937 4.057e-11 Final line search alpha, max atom move = 1 4.057e-11 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98968 | 0.98968 | 0.98968 | 0.0 | 87.67 Neigh | 0.0023232 | 0.0023232 | 0.0023232 | 0.0 | 0.21 Comm | 0.031938 | 0.031938 | 0.031938 | 0.0 | 2.83 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.10 Other | | 0.1036 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 20608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20608 -385.05256 -385.05256 19.905793 -1.2849659 21.867749 39.134594 -385.05256 0 20700 -385.05257 -385.05257 0.043296279 -0.17995529 0.60479672 -0.2949526 -385.05257 0 20800 -385.05257 -385.05257 0.022615434 0.054983627 -0.18031499 0.19317766 -385.05257 0 20870 -385.05257 -385.05257 -0.11759616 -0.11912598 -0.087802155 -0.14586034 -385.05257 0 Loop time of 0.256143 on 1 procs for 262 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 = -385.052564049 -385.05257422 -385.05257422 Force two-norm initial, final = 0.0362597 0.000164395 Force max component initial, final = 0.0301752 0.000112467 Final line search alpha, max atom move = 1 0.000112467 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22179 | 0.22179 | 0.22179 | 0.0 | 86.59 Neigh | 0.0047698 | 0.0047698 | 0.0047698 | 0.0 | 1.86 Comm | 0.0073853 | 0.0073853 | 0.0073853 | 0.0 | 2.88 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.10 Other | | 0.02191 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20870 -385.04875 -385.04875 20.030421 0.15402025 21.001478 38.935763 -385.04875 0 20900 -385.04876 -385.04876 -3.3207628 -1.870129 -3.8727076 -4.2194518 -385.04876 0 21000 -385.04876 -385.04876 0.82529176 0.9441183 0.53504659 0.9967104 -385.04876 0 21100 -385.04876 -385.04876 0.15268586 0.27110867 0.17273062 0.014218279 -385.04876 0 21200 -385.04876 -385.04876 -0.11562233 -0.09636521 -0.14863118 -0.10187059 -385.04876 0 21300 -385.04876 -385.04876 0.0018328832 0.0029553384 -0.00041684403 0.0029601552 -385.04876 0 21369 -385.04876 -385.04876 -0.0001465303 -0.000185147 -0.00012491006 -0.00012953385 -385.04876 0 Loop time of 0.505166 on 1 procs for 499 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.048753229 -385.048763057 -385.048763057 Force two-norm initial, final = 0.0357267 2.02834e-07 Force max component initial, final = 0.0300224 1.42766e-07 Final line search alpha, max atom move = 1 1.42766e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44121 | 0.44121 | 0.44121 | 0.0 | 87.34 Neigh | 0.0044611 | 0.0044611 | 0.0044611 | 0.0 | 0.88 Comm | 0.014199 | 0.014199 | 0.014199 | 0.0 | 2.81 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.10 Other | | 0.04471 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21369 -385.04505 -385.04505 20.280752 1.8584441 20.032762 38.951049 -385.04505 0 21400 -385.04506 -385.04506 1.8182101 0.0021324911 -0.65876667 6.1112646 -385.04506 0 21500 -385.04506 -385.04506 -0.045760288 -0.02294141 0.087128167 -0.20146762 -385.04506 0 21600 -385.04506 -385.04506 0.27198146 0.31520575 0.16302841 0.33771023 -385.04506 0 21700 -385.04506 -385.04506 -0.025912204 -0.16995083 0.0084830393 0.08373118 -385.04506 0 21800 -385.04506 -385.04506 -0.016135178 -0.021130543 -0.038415843 0.011140852 -385.04506 0 21900 -385.04506 -385.04506 0.00016163067 5.4775625e-05 0.00020117716 0.00022893922 -385.04506 0 22000 -385.04506 -385.04506 0.00054287832 0.00054658235 0.00052822583 0.00055382678 -385.04506 0 22038 -385.04506 -385.04506 -0.00034811854 -0.00032287862 -0.00050740509 -0.00021407192 -385.04506 0 Loop time of 0.708212 on 1 procs for 669 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 = -385.045047211 -385.045056561 -385.045056561 Force two-norm initial, final = 0.035338 4.97292e-07 Force max component initial, final = 0.0300348 3.91263e-07 Final line search alpha, max atom move = 1 3.91263e-07 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62216 | 0.62216 | 0.62216 | 0.0 | 87.85 Neigh | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.12 Comm | 0.020487 | 0.020487 | 0.020487 | 0.0 | 2.89 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.10 Other | | 0.06388 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22038 -385.04146 -385.04146 19.897408 3.1762474 18.726832 37.789146 -385.04146 0 22100 -385.04147 -385.04147 -0.37963849 -0.54390149 -0.56993385 -0.02508013 -385.04147 0 22200 -385.04147 -385.04147 -0.046821695 -0.085194127 -0.013222532 -0.042048426 -385.04147 0 22300 -385.04147 -385.04147 -0.032419258 -0.047771191 -0.013328528 -0.036158054 -385.04147 0 22400 -385.04147 -385.04147 -0.00084973617 0.0023706666 0.023501597 -0.028421472 -385.04147 0 22500 -385.04147 -385.04147 0.00077664824 0.0012348486 0.0003855464 0.00070954971 -385.04147 0 22600 -385.04147 -385.04147 -3.4863475e-07 1.6530534e-06 -3.7839944e-06 1.0850367e-06 -385.04147 0 22700 -385.04147 -385.04147 1.2248302e-07 1.9578182e-07 3.3135481e-07 -1.5968756e-07 -385.04147 0 22713 -385.04147 -385.04147 5.3023213e-09 -2.8610245e-08 4.312552e-08 1.3916893e-09 -385.04147 0 Loop time of 0.732476 on 1 procs for 675 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 = -385.041457196 -385.041465872 -385.041465872 Force two-norm initial, final = 0.0340739 4.4568e-11 Force max component initial, final = 0.0291395 3.3255e-11 Final line search alpha, max atom move = 1 3.3255e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6432 | 0.6432 | 0.6432 | 0.0 | 87.81 Neigh | 0.0013552 | 0.0013552 | 0.0013552 | 0.0 | 0.19 Comm | 0.020436 | 0.020436 | 0.020436 | 0.0 | 2.79 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.09 Other | | 0.06664 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22713 -385.038 -385.038 19.858337 4.3318463 17.584604 37.658562 -385.038 0 22800 -385.038 -385.038 -2.5461453 -2.1393061 -3.2051612 -2.2939684 -385.038 0 22900 -385.038 -385.038 -0.049156085 -0.10555825 0.0031220615 -0.045032067 -385.038 0 23000 -385.038 -385.038 -0.038315201 -0.042908126 -0.0059801816 -0.066057295 -385.038 0 23090 -385.038 -385.038 -3.2410523e-06 -0.00045854089 4.000969e-05 0.00040880804 -385.038 0 Loop time of 0.390018 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 = energy tolerance Energy initial, next-to-last, final = -385.037995209 -385.038003332 -385.038003332 Force two-norm initial, final = 0.0335868 6.15076e-07 Force max component initial, final = 0.0290394 3.53599e-07 Final line search alpha, max atom move = 1 3.53599e-07 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34317 | 0.34317 | 0.34317 | 0.0 | 87.99 Neigh | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.22 Comm | 0.010815 | 0.010815 | 0.010815 | 0.0 | 2.77 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.10 Other | | 0.03476 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23090 -385.03467 -385.03467 19.374916 4.9938722 16.424696 36.706179 -385.03467 0 23100 -385.03468 -385.03468 5.1651912 -7.8225471 12.560427 10.757694 -385.03468 0 23200 -385.03468 -385.03468 0.11813558 -0.24071497 0.075493932 0.51962777 -385.03468 0 23300 -385.03468 -385.03468 0.081725302 0.19765118 -0.174684 0.22220872 -385.03468 0 23314 -385.03468 -385.03468 0.070254136 0.20095281 0.076688306 -0.066878709 -385.03468 0 Loop time of 0.234807 on 1 procs for 224 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 = -385.034672313 -385.034679756 -385.034679756 Force two-norm initial, final = 0.0325144 0.000177463 Force max component initial, final = 0.0283056 0.000154966 Final line search alpha, max atom move = 1 0.000154966 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20638 | 0.20638 | 0.20638 | 0.0 | 87.89 Neigh | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.37 Comm | 0.0065179 | 0.0065179 | 0.0065179 | 0.0 | 2.78 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.03 Modify | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.09 Other | | 0.02074 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23314 -385.0315 -385.0315 18.990193 6.0718752 15.256814 35.641889 -385.0315 0 23400 -385.03151 -385.03151 -0.054730074 0.11983515 -0.15257522 -0.13145016 -385.03151 0 23500 -385.03151 -385.03151 0.028325692 -0.04468697 0.05654266 0.073121385 -385.03151 0 23600 -385.03151 -385.03151 -0.097497654 -0.09927322 -0.099892679 -0.093327063 -385.03151 0 23700 -385.03151 -385.03151 0.028742514 0.037596744 -0.014170297 0.062801095 -385.03151 0 23800 -385.03151 -385.03151 3.2086958e-05 -5.5756571e-06 6.2959811e-05 3.8876721e-05 -385.03151 0 23854 -385.03151 -385.03151 1.8286655e-05 4.6391188e-05 -6.9371233e-06 1.5405899e-05 -385.03151 0 Loop time of 0.557473 on 1 procs for 540 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 = -385.031500127 -385.031507003 -385.031507003 Force two-norm initial, final = 0.0314362 4.21406e-08 Force max component initial, final = 0.0274854 3.57754e-08 Final line search alpha, max atom move = 1 3.57754e-08 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48952 | 0.48952 | 0.48952 | 0.0 | 87.81 Neigh | 0.0024049 | 0.0024049 | 0.0024049 | 0.0 | 0.43 Comm | 0.015643 | 0.015643 | 0.015643 | 0.0 | 2.81 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.10 Other | | 0.04924 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23854 -385.02849 -385.02849 18.033213 6.2011646 13.873692 34.024783 -385.02849 0 23900 -385.0285 -385.0285 1.3551482 0.53878777 2.0744481 1.4522088 -385.0285 0 24000 -385.0285 -385.0285 0.080329625 0.34043086 -0.27020358 0.17076159 -385.0285 0 24100 -385.0285 -385.0285 -0.075906435 -0.12309365 0.064146638 -0.1687723 -385.0285 0 24200 -385.0285 -385.0285 0.14807031 0.23909094 0.097008051 0.10811193 -385.0285 0 24300 -385.0285 -385.0285 -0.00030950068 -0.00037142046 -0.00032545202 -0.00023162957 -385.0285 0 24400 -385.0285 -385.0285 -1.1746317e-06 1.1608166e-05 -1.03432e-05 -4.7888606e-06 -385.0285 0 24500 -385.0285 -385.0285 -3.4776283e-08 -7.8921718e-08 1.2689555e-07 -1.5230268e-07 -385.0285 0 24529 -385.0285 -385.0285 8.4592429e-08 -3.212105e-07 3.2108604e-08 5.4287918e-07 -385.0285 0 Loop time of 0.71627 on 1 procs for 675 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 = -385.028489908 -385.028495964 -385.028495964 Force two-norm initial, final = 0.0298119 5.04322e-10 Force max component initial, final = 0.0262389 4.18651e-10 Final line search alpha, max atom move = 1 4.18651e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62901 | 0.62901 | 0.62901 | 0.0 | 87.82 Neigh | 0.00265 | 0.00265 | 0.00265 | 0.0 | 0.37 Comm | 0.019919 | 0.019919 | 0.019919 | 0.0 | 2.78 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.10 Other | | 0.06381 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24529 -385.02565 -385.02565 17.445545 6.5825793 12.716126 33.037931 -385.02565 0 24600 -385.02566 -385.02566 -0.55213517 -0.80363589 -1.2135051 0.36073543 -385.02566 0 24700 -385.02566 -385.02566 -0.0010159085 0.0093299504 -0.001925711 -0.010451965 -385.02566 0 24800 -385.02566 -385.02566 0.006807669 0.0084657001 0.0070829668 0.0048743403 -385.02566 0 24900 -385.02566 -385.02566 2.4445831e-05 -0.00037314241 -0.00015511145 0.00060159136 -385.02566 0 25000 -385.02566 -385.02566 8.3314746e-08 4.5167737e-08 1.3598541e-07 6.8791095e-08 -385.02566 0 25037 -385.02566 -385.02566 -1.9113061e-08 -1.5664512e-08 -1.2769773e-08 -2.8904897e-08 -385.02566 0 Loop time of 0.514449 on 1 procs for 508 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 = -385.02565273 -385.025658175 -385.025658175 Force two-norm initial, final = 0.0287346 2.97332e-11 Force max component initial, final = 0.0254783 2.2291e-11 Final line search alpha, max atom move = 1 2.2291e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45204 | 0.45204 | 0.45204 | 0.0 | 87.87 Neigh | 0.0021577 | 0.0021577 | 0.0021577 | 0.0 | 0.42 Comm | 0.014406 | 0.014406 | 0.014406 | 0.0 | 2.80 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.09 Other | | 0.04526 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25037 -385.023 -385.023 15.96393 6.2783347 10.99385 30.619605 -385.023 0 25100 -385.023 -385.023 0.37955651 2.7251745 -1.6248638 0.038358861 -385.023 0 25200 -385.023 -385.023 -0.20291137 -0.27447907 -0.294219 -0.040036034 -385.023 0 25300 -385.023 -385.023 -0.0023206152 -0.018905084 -0.015669766 0.027613004 -385.023 0 25400 -385.023 -385.023 -0.00031779497 -0.00021831749 -0.00044727359 -0.00028779385 -385.023 0 25500 -385.023 -385.023 7.1335351e-08 1.9521478e-07 -4.7154951e-08 6.5946223e-08 -385.023 0 25556 -385.023 -385.023 -4.2753052e-10 3.8891138e-10 -1.0659952e-09 -6.0550773e-10 -385.023 0 Loop time of 0.574697 on 1 procs for 519 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 = -385.022998864 -385.023003454 -385.023003454 Force two-norm initial, final = 0.0264153 2.99055e-12 Force max component initial, final = 0.0236138 9.79772e-13 Final line search alpha, max atom move = 1 9.79772e-13 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50349 | 0.50349 | 0.50349 | 0.0 | 87.61 Neigh | 0.001698 | 0.001698 | 0.001698 | 0.0 | 0.30 Comm | 0.016279 | 0.016279 | 0.016279 | 0.0 | 2.83 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.09 Other | | 0.05257 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25556 -385.02054 -385.02054 15.322048 6.6482762 9.8711424 29.446724 -385.02054 0 25600 -385.02054 -385.02054 -0.11979409 1.3855874 -2.6560551 0.91108546 -385.02054 0 25700 -385.02054 -385.02054 0.072810678 -0.087915919 0.33384173 -0.02749378 -385.02054 0 25800 -385.02054 -385.02054 -0.13471712 -0.33783263 -0.20246478 0.13614604 -385.02054 0 25900 -385.02054 -385.02054 0.058846742 0.07134817 0.013467541 0.091724516 -385.02054 0 26000 -385.02054 -385.02054 0.0022887456 0.0024500665 0.0028976023 0.001518568 -385.02054 0 26100 -385.02054 -385.02054 -1.5461828e-05 -2.0250599e-05 -1.3390919e-05 -1.2743967e-05 -385.02054 0 26200 -385.02054 -385.02054 2.479839e-08 1.2516834e-08 2.1219805e-08 4.0658529e-08 -385.02054 0 26288 -385.02054 -385.02054 1.7022573e-10 -2.7870506e-10 1.8509184e-10 6.0429041e-10 -385.02054 0 Loop time of 0.740894 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 = energy tolerance Energy initial, next-to-last, final = -385.020538487 -385.020542453 -385.020542453 Force two-norm initial, final = 0.0252465 9.05154e-13 Force max component initial, final = 0.0227096 4.66034e-13 Final line search alpha, max atom move = 1 4.66034e-13 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65195 | 0.65195 | 0.65195 | 0.0 | 88.00 Neigh | 0.0021665 | 0.0021665 | 0.0021665 | 0.0 | 0.29 Comm | 0.020652 | 0.020652 | 0.020652 | 0.0 | 2.79 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.10 Other | | 0.06523 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26288 -385.01828 -385.01828 14.507734 6.9308884 8.7125129 27.8798 -385.01828 0 26300 -385.01828 -385.01828 4.4510885 0.50547992 5.1352952 7.7124903 -385.01828 0 26400 -385.01828 -385.01828 -0.12157058 -0.05423837 -0.23589129 -0.074582089 -385.01828 0 26500 -385.01828 -385.01828 -0.046881741 0.0071598104 -0.086016839 -0.061788196 -385.01828 0 26596 -385.01828 -385.01828 -0.040360397 -0.050692375 -0.039960978 -0.030427838 -385.01828 0 Loop time of 0.310529 on 1 procs for 308 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 = -385.018280265 -385.018283666 -385.018283666 Force two-norm initial, final = 0.0238012 7.33041e-05 Force max component initial, final = 0.0215015 3.90955e-05 Final line search alpha, max atom move = 1 3.90955e-05 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27317 | 0.27317 | 0.27317 | 0.0 | 87.97 Neigh | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.27 Comm | 0.0086942 | 0.0086942 | 0.0086942 | 0.0 | 2.80 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.10 Other | | 0.02745 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 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 : 26596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26596 -385.01623 -385.01623 13.048886 6.4815967 7.2552426 25.409819 -385.01623 0 26600 -385.01623 -385.01623 -7.1805009 -28.648303 -7.7644794 14.871279 -385.01623 0 26700 -385.01624 -385.01624 -0.36133745 -0.29442283 -0.41926143 -0.37032809 -385.01624 0 26800 -385.01624 -385.01624 -0.16619288 -0.20395793 -0.13058512 -0.1640356 -385.01624 0 26900 -385.01624 -385.01624 -0.019456943 -0.016976451 -0.07881477 0.037420391 -385.01624 0 27000 -385.01624 -385.01624 -0.00018229325 -0.00049383693 2.3247701e-05 -7.6290515e-05 -385.01624 0 27100 -385.01624 -385.01624 -6.8634896e-05 -5.0307854e-05 -7.1292399e-05 -8.4304435e-05 -385.01624 0 27200 -385.01624 -385.01624 -2.0022674e-08 -3.1669773e-07 2.8048042e-07 -2.3850713e-08 -385.01624 0 27224 -385.01624 -385.01624 1.6201169e-07 1.9136408e-07 1.356933e-07 1.5897769e-07 -385.01624 0 Loop time of 0.628611 on 1 procs for 628 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 = -385.01623285 -385.016235579 -385.016235579 Force two-norm initial, final = 0.0215293 2.21389e-10 Force max component initial, final = 0.0195969 1.47588e-10 Final line search alpha, max atom move = 1 1.47588e-10 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5543 | 0.5543 | 0.5543 | 0.0 | 88.18 Neigh | 0.0012126 | 0.0012126 | 0.0012126 | 0.0 | 0.19 Comm | 0.017376 | 0.017376 | 0.017376 | 0.0 | 2.76 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.03 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.10 Other | | 0.05496 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 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 : 27224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27224 -385.0144 -385.0144 11.593747 6.4478667 5.7187049 22.614669 -385.0144 0 27300 -385.0144 -385.0144 0.11151151 -0.015237871 0.28290342 0.066868974 -385.0144 0 27400 -385.0144 -385.0144 0.036623439 -0.0077205327 0.085866186 0.031724664 -385.0144 0 27500 -385.0144 -385.0144 0.020809156 0.049795728 -0.0093955933 0.022027333 -385.0144 0 27600 -385.0144 -385.0144 0.0024312855 -0.00030087832 0.0069190944 0.0006756405 -385.0144 0 27700 -385.0144 -385.0144 3.5656432e-05 2.4615204e-05 4.3851983e-05 3.8502108e-05 -385.0144 0 27800 -385.0144 -385.0144 -3.1455715e-07 -2.4332053e-06 -5.9162778e-08 1.5486966e-06 -385.0144 0 27822 -385.0144 -385.0144 3.8412625e-08 2.9287421e-08 1.9840147e-08 6.6110309e-08 -385.0144 0 Loop time of 0.613976 on 1 procs for 598 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 = -385.014402778 -385.014404876 -385.014404876 Force two-norm initial, final = 0.0191114 6.5336e-11 Force max component initial, final = 0.0174414 5.09871e-11 Final line search alpha, max atom move = 1 5.09871e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54116 | 0.54116 | 0.54116 | 0.0 | 88.14 Neigh | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.14 Comm | 0.017054 | 0.017054 | 0.017054 | 0.0 | 2.78 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.09 Other | | 0.05425 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 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 : 27822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27822 -385.0128 -385.0128 10.330167 6.1420551 4.2596955 20.588751 -385.0128 0 27900 -385.0128 -385.0128 0.22933817 -0.17221416 0.31817703 0.54205164 -385.0128 0 28000 -385.0128 -385.0128 0.069127682 0.13510205 0.020765062 0.051515935 -385.0128 0 28100 -385.0128 -385.0128 0.0011213536 0.0019244152 0.0020745061 -0.00063486048 -385.0128 0 28200 -385.0128 -385.0128 -1.160596e-06 0.00038869373 -0.00014788899 -0.00024428653 -385.0128 0 28300 -385.0128 -385.0128 1.2960229e-07 -1.9069447e-07 -1.2127663e-07 7.0077796e-07 -385.0128 0 28341 -385.0128 -385.0128 -2.7720329e-08 5.837154e-08 -4.8603354e-08 -9.2929174e-08 -385.0128 0 Loop time of 0.546931 on 1 procs for 519 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 = -385.012796714 -385.012798346 -385.012798346 Force two-norm initial, final = 0.0172445 9.32928e-11 Force max component initial, final = 0.0158791 7.16718e-11 Final line search alpha, max atom move = 1 7.16718e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48123 | 0.48123 | 0.48123 | 0.0 | 87.99 Neigh | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.16 Comm | 0.015204 | 0.015204 | 0.015204 | 0.0 | 2.78 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.10 Other | | 0.04897 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28341 -385.01142 -385.01142 8.8894836 5.9721483 2.7491916 17.947111 -385.01142 0 28400 -385.01142 -385.01142 -0.80639582 -0.28958882 -0.79186378 -1.3377349 -385.01142 0 28500 -385.01142 -385.01142 0.022178209 -0.014374691 -0.088516872 0.16942619 -385.01142 0 28600 -385.01142 -385.01142 -0.014747151 -0.1530513 -0.017806804 0.12661665 -385.01142 0 28700 -385.01142 -385.01142 0.01501307 0.050209486 0.0046912597 -0.0098615366 -385.01142 0 28800 -385.01142 -385.01142 0.00039259227 -0.00038346089 -0.00033186815 0.0018931059 -385.01142 0 28900 -385.01142 -385.01142 0.00037302538 0.0019868359 -5.0216277e-05 -0.0008175435 -385.01142 0 28990 -385.01142 -385.01142 0.00046851964 0.00023893393 0.00069014496 0.00047648004 -385.01142 0 Loop time of 0.726467 on 1 procs for 649 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 = -385.011419356 -385.011420504 -385.011420504 Force two-norm initial, final = 0.0150023 6.78128e-07 Force max component initial, final = 0.0138419 5.3229e-07 Final line search alpha, max atom move = 1 5.3229e-07 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63809 | 0.63809 | 0.63809 | 0.0 | 87.83 Neigh | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.13 Comm | 0.020301 | 0.020301 | 0.020301 | 0.0 | 2.79 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.10 Other | | 0.06629 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28990 -385.01027 -385.01027 7.9604351 5.8774404 1.8809917 16.122873 -385.01027 0 29000 -385.01027 -385.01027 -0.8514218 -2.9586336 2.104713 -1.7003448 -385.01027 0 29100 -385.01027 -385.01027 0.054970003 -0.14221622 0.49930256 -0.19217634 -385.01027 0 29200 -385.01027 -385.01027 0.074477112 0.22979704 -0.045260283 0.03889458 -385.01027 0 29300 -385.01027 -385.01027 -0.0364552 -0.056661568 -0.012400764 -0.040303268 -385.01027 0 29400 -385.01027 -385.01027 -0.00020583645 -0.00050623999 0.0010106882 -0.0011219576 -385.01027 0 29500 -385.01027 -385.01027 5.5099224e-06 7.947077e-05 -9.3067667e-06 -5.3634237e-05 -385.01027 0 29600 -385.01027 -385.01027 -3.2933924e-08 -5.6962837e-08 -1.821485e-08 -2.3624085e-08 -385.01027 0 29617 -385.01027 -385.01027 2.6280173e-08 4.1305383e-08 1.5407903e-08 2.2127233e-08 -385.01027 0 Loop time of 0.628966 on 1 procs for 627 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 = -385.010274126 -385.010274998 -385.010274998 Force two-norm initial, final = 0.0135174 4.37168e-11 Force max component initial, final = 0.0124351 3.18576e-11 Final line search alpha, max atom move = 1 3.18576e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55473 | 0.55473 | 0.55473 | 0.0 | 88.20 Neigh | 0.001359 | 0.001359 | 0.001359 | 0.0 | 0.22 Comm | 0.017386 | 0.017386 | 0.017386 | 0.0 | 2.76 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.10 Other | | 0.05475 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29617 -385.00936 -385.00936 6.3986442 5.5335356 0.39856227 13.263835 -385.00936 0 29700 -385.00936 -385.00936 0.45179411 0.27998592 0.29776766 0.77762874 -385.00936 0 29800 -385.00936 -385.00936 0.027545853 0.052214988 0.043070077 -0.012647506 -385.00936 0 29900 -385.00936 -385.00936 -0.037110011 -0.024857622 -0.049318539 -0.037153872 -385.00936 0 30000 -385.00936 -385.00936 -0.0097403778 -0.012195411 -0.009970354 -0.0070553678 -385.00936 0 30100 -385.00936 -385.00936 1.1579429e-05 1.3858369e-05 1.1320519e-05 9.5593989e-06 -385.00936 0 30175 -385.00936 -385.00936 -1.9373449e-08 -2.0600775e-08 -3.08462e-08 -6.6733714e-09 -385.00936 0 Loop time of 0.564553 on 1 procs for 558 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 = -385.009362424 -385.009363001 -385.009363001 Force two-norm initial, final = 0.011236 3.04226e-11 Force max component initial, final = 0.01023 2.37912e-11 Final line search alpha, max atom move = 1 2.37912e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49798 | 0.49798 | 0.49798 | 0.0 | 88.21 Neigh | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.15 Comm | 0.015588 | 0.015588 | 0.015588 | 0.0 | 2.76 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.10 Other | | 0.04946 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30175 -385.00869 -385.00869 5.0801589 5.321432 -0.93931958 10.858364 -385.00869 0 30200 -385.00869 -385.00869 -0.26560823 -0.087772513 -0.24981866 -0.45923351 -385.00869 0 30300 -385.00869 -385.00869 -0.21726674 -0.14701707 -0.42811231 -0.076670855 -385.00869 0 30400 -385.00869 -385.00869 -0.1233689 0.0092215235 -0.097763299 -0.28156492 -385.00869 0 30500 -385.00869 -385.00869 -0.040278904 0.0075279 -0.014408344 -0.11395627 -385.00869 0 30600 -385.00869 -385.00869 0.00070555472 0.0038889393 0.0017380032 -0.0035102783 -385.00869 0 30700 -385.00869 -385.00869 4.6999269e-06 2.4849569e-05 2.1025311e-05 -3.17751e-05 -385.00869 0 30800 -385.00869 -385.00869 3.5541071e-07 -8.6794387e-07 2.2584486e-06 -3.2427264e-07 -385.00869 0 30840 -385.00869 -385.00869 1.292501e-08 2.498484e-08 -2.8809711e-09 1.6671163e-08 -385.00869 0 Loop time of 0.668667 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 = -385.008685311 -385.008685728 -385.008685728 Force two-norm initial, final = 0.00948299 4.60566e-11 Force max component initial, final = 0.00837482 1.92703e-11 Final line search alpha, max atom move = 1 1.92703e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59046 | 0.59046 | 0.59046 | 0.0 | 88.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018579 | 0.018579 | 0.018579 | 0.0 | 2.78 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.10 Other | | 0.05883 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30840 -385.00824 -385.00824 2.9950294 4.4242028 -2.7343703 7.2952557 -385.00824 0 30900 -385.00824 -385.00824 0.00056515963 0.02592528 0.051468835 -0.075698636 -385.00824 0 31000 -385.00824 -385.00824 -0.059070825 0.0062443831 -0.058106012 -0.12535085 -385.00824 0 31100 -385.00824 -385.00824 0.0021592738 0.0026384798 0.0022919074 0.0015474342 -385.00824 0 31200 -385.00824 -385.00824 -0.00050649019 -0.00051828589 -0.00050974597 -0.00049143872 -385.00824 0 31300 -385.00824 -385.00824 -7.392336e-08 -8.154678e-08 -6.3416665e-08 -7.6806636e-08 -385.00824 0 31353 -385.00824 -385.00824 -7.6050449e-09 -1.1480608e-08 -8.5473284e-09 -2.7871985e-09 -385.00824 0 Loop time of 0.529193 on 1 procs for 513 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 = -385.008241989 -385.008242302 -385.008242302 Force two-norm initial, final = 0.00708998 1.50535e-11 Force max component initial, final = 0.0056267 8.85478e-12 Final line search alpha, max atom move = 1 8.85478e-12 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46677 | 0.46677 | 0.46677 | 0.0 | 88.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014776 | 0.014776 | 0.014776 | 0.0 | 2.79 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.10 Other | | 0.04701 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31353 -385.00803 -385.00803 1.5733055 4.0288128 -3.903834 4.5949377 -385.00803 0 31400 -385.00803 -385.00803 -0.18393795 -0.0038348342 -0.36547955 -0.18249947 -385.00803 0 31500 -385.00803 -385.00803 -0.19808127 0.014713874 -0.39483566 -0.21412204 -385.00803 0 31600 -385.00803 -385.00803 -0.0056206784 -0.005334217 -0.0044387455 -0.0070890727 -385.00803 0 31700 -385.00803 -385.00803 -0.017174956 -0.031188209 -0.0017828154 -0.018553845 -385.00803 0 31800 -385.00803 -385.00803 6.3035713e-06 2.151733e-05 4.2785911e-06 -6.8852073e-06 -385.00803 0 31900 -385.00803 -385.00803 -2.5085154e-07 -1.173278e-06 -5.3527536e-07 9.5599875e-07 -385.00803 0 32000 -385.00803 -385.00803 -8.4630741e-08 -4.5846584e-08 -6.2500842e-08 -1.455448e-07 -385.00803 0 32030 -385.00803 -385.00803 -3.7159219e-09 -1.7451079e-09 6.3239323e-09 -1.572659e-08 -385.00803 0 Loop time of 0.662246 on 1 procs for 677 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 = -385.008030575 -385.008030855 -385.008030855 Force two-norm initial, final = 0.00587459 1.36337e-11 Force max component initial, final = 0.003544 1.21296e-11 Final line search alpha, max atom move = 1 1.21296e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58553 | 0.58553 | 0.58553 | 0.0 | 88.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018214 | 0.018214 | 0.018214 | 0.0 | 2.75 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.10 Other | | 0.05773 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32030 -385.00805 -385.00805 -0.15972805 3.4626043 -5.2882913 1.3465028 -385.00805 0 32100 -385.00805 -385.00805 0.03123457 0.10625946 0.046529744 -0.059085499 -385.00805 0 32200 -385.00805 -385.00805 -0.024694859 -0.036681098 0.024033116 -0.061436596 -385.00805 0 32300 -385.00805 -385.00805 -0.019318304 -0.035348716 -0.037532589 0.014926394 -385.00805 0 32400 -385.00805 -385.00805 -0.0019478005 -0.0081227911 0.00024196672 0.0020374227 -385.00805 0 32500 -385.00805 -385.00805 -0.00038746399 -0.00041423819 -0.00036250345 -0.00038565032 -385.00805 0 32600 -385.00805 -385.00805 -5.2578969e-06 -4.0006128e-06 -5.8822311e-06 -5.8908468e-06 -385.00805 0 32639 -385.00805 -385.00805 5.6805651e-07 -5.102609e-06 5.8159585e-06 9.9082e-07 -385.00805 0 Loop time of 0.612749 on 1 procs for 609 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 = -385.008047272 -385.008047675 -385.008047675 Force two-norm initial, final = 0.00551312 6.09502e-09 Force max component initial, final = 0.00407878 4.48579e-09 Final line search alpha, max atom move = 1 4.48579e-09 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54033 | 0.54033 | 0.54033 | 0.0 | 88.18 Neigh | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.15 Comm | 0.017013 | 0.017013 | 0.017013 | 0.0 | 2.78 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.10 Other | | 0.05379 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 32639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32639 -385.00829 -385.00829 -1.3565197 3.10825 -6.3827122 -0.79509692 -385.00829 0 32700 -385.00829 -385.00829 0.35355292 -0.035679196 0.85304863 0.24328932 -385.00829 0 32800 -385.00829 -385.00829 0.32012998 0.29463887 0.4638805 0.20187056 -385.00829 0 32900 -385.00829 -385.00829 0.053795655 0.020396555 0.13124984 0.009740572 -385.00829 0 33000 -385.00829 -385.00829 0.008769301 0.010375755 0.010045966 0.005886181 -385.00829 0 33100 -385.00829 -385.00829 3.2507133e-05 0.00028279845 -4.1124098e-05 -0.00014415296 -385.00829 0 33200 -385.00829 -385.00829 1.529478e-07 4.9222827e-07 5.5140005e-07 -5.8478493e-07 -385.00829 0 33243 -385.00829 -385.00829 -5.488838e-09 -4.5032076e-09 2.075945e-09 -1.4039252e-08 -385.00829 0 Loop time of 0.607708 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 = -385.008287493 -385.008288096 -385.008288096 Force two-norm initial, final = 0.0062365 3.95521e-11 Force max component initial, final = 0.00492289 1.08282e-11 Final line search alpha, max atom move = 1 1.08282e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53682 | 0.53682 | 0.53682 | 0.0 | 88.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016749 | 0.016749 | 0.016749 | 0.0 | 2.76 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.10 Other | | 0.05343 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 33243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33243 -385.00875 -385.00875 -3.697463 1.7561261 -8.0977982 -4.7507169 -385.00875 0 33300 -385.00875 -385.00875 0.24047048 0.73613847 0.35354551 -0.36827254 -385.00875 0 33400 -385.00875 -385.00875 0.20734727 0.26100632 0.32769775 0.033337747 -385.00875 0 33500 -385.00875 -385.00875 -0.00049345476 -0.0026100694 -0.0010366639 0.0021663691 -385.00875 0 33600 -385.00875 -385.00875 1.2710896e-07 -3.757804e-05 1.0318319e-05 2.7641047e-05 -385.00875 0 33700 -385.00875 -385.00875 -4.1535054e-09 -1.754546e-08 1.1861001e-08 -6.7760567e-09 -385.00875 0 33748 -385.00875 -385.00875 6.055664e-09 6.7957964e-10 4.2119768e-09 1.3275435e-08 -385.00875 0 Loop time of 0.549898 on 1 procs for 505 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.008745834 -385.008746804 -385.008746804 Force two-norm initial, final = 0.00822163 1.15596e-11 Force max component initial, final = 0.0062457 1.02391e-11 Final line search alpha, max atom move = 1 1.02391e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48463 | 0.48463 | 0.48463 | 0.0 | 88.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015305 | 0.015305 | 0.015305 | 0.0 | 2.78 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.09 Other | | 0.04936 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 33748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33748 -385.00942 -385.00942 -5.6444634 0.91110806 -9.6989781 -8.1455202 -385.00942 0 33800 -385.00942 -385.00942 -0.0041596067 -0.029954949 0.0047148073 0.012761321 -385.00942 0 33900 -385.00942 -385.00942 0.03887882 0.18171084 0.079959044 -0.14503343 -385.00942 0 34000 -385.00942 -385.00942 -0.011158885 0.054136108 -0.0081981328 -0.079414631 -385.00942 0 34100 -385.00942 -385.00942 0.22901067 0.1745508 0.32405122 0.18843001 -385.00942 0 34200 -385.00942 -385.00942 0.00011992879 -0.00084116544 -0.0010292398 0.0022301916 -385.00942 0 34300 -385.00942 -385.00942 1.0568155e-06 3.9708195e-07 1.2672963e-06 1.5060683e-06 -385.00942 0 34400 -385.00942 -385.00942 -5.5670987e-08 -5.661032e-08 -6.0476787e-08 -4.9925854e-08 -385.00942 0 34466 -385.00942 -385.00942 -1.3145366e-09 -1.8628827e-09 -1.432967e-09 -6.4776003e-10 -385.00942 0 Loop time of 0.853936 on 1 procs for 718 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 = -385.00941601 -385.00941745 -385.00941745 Force two-norm initial, final = 0.0107078 3.02457e-12 Force max component initial, final = 0.00748064 1.43679e-12 Final line search alpha, max atom move = 1 1.43679e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74366 | 0.74366 | 0.74366 | 0.0 | 87.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023361 | 0.023361 | 0.023361 | 0.0 | 2.74 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.10 Other | | 0.08593 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 34466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34466 -385.01029 -385.01029 -7.3868742 0.28670452 -10.839946 -11.607382 -385.01029 0 34500 -385.01029 -385.01029 -0.067487728 0.0072568858 -0.10361734 -0.10610273 -385.01029 0 34600 -385.01029 -385.01029 -0.14193751 -0.070248211 -0.21667299 -0.13889132 -385.01029 0 34700 -385.01029 -385.01029 -0.10732226 -0.19765162 -0.11366496 -0.010650203 -385.01029 0 34800 -385.01029 -385.01029 -0.079282639 -0.037767922 -0.1334993 -0.066580692 -385.01029 0 34832 -385.01029 -385.01029 -0.008535854 0.0069904325 0.00015392335 -0.032751918 -385.01029 0 Loop time of 0.381386 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 = energy tolerance Energy initial, next-to-last, final = -385.010291214 -385.01029314 -385.01029314 Force two-norm initial, final = 0.0132119 4.06926e-05 Force max component initial, final = 0.0089525 2.52607e-05 Final line search alpha, max atom move = 1 2.52607e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3341 | 0.3341 | 0.3341 | 0.0 | 87.60 Neigh | 0.0022988 | 0.0022988 | 0.0022988 | 0.0 | 0.60 Comm | 0.010592 | 0.010592 | 0.010592 | 0.0 | 2.78 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.11 Other | | 0.03388 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 34832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34832 -385.01136 -385.01136 -9.1307093 -0.51517291 -12.210086 -14.666869 -385.01136 0 34900 -385.01137 -385.01137 -1.5707956 -1.8629362 -1.2599803 -1.5894703 -385.01137 0 35000 -385.01137 -385.01137 -0.31971894 -0.30036295 -0.456928 -0.20186587 -385.01137 0 35100 -385.01137 -385.01137 0.0010576418 -0.0014727771 -0.00098779543 0.0056334979 -385.01137 0 35200 -385.01137 -385.01137 -3.2413741e-05 6.3993681e-07 1.0393739e-05 -0.0001082749 -385.01137 0 35300 -385.01137 -385.01137 2.3683642e-07 5.4754926e-07 9.7541048e-09 1.5320589e-07 -385.01137 0 35398 -385.01137 -385.01137 -1.6278383e-09 -1.8139212e-09 -2.2897574e-09 -7.7983623e-10 -385.01137 0 Loop time of 0.615547 on 1 procs for 566 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 = -385.011363342 -385.011365936 -385.011365936 Force two-norm initial, final = 0.0157686 5.9943e-12 Force max component initial, final = 0.0113121 1.76601e-12 Final line search alpha, max atom move = 1 1.76601e-12 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53995 | 0.53995 | 0.53995 | 0.0 | 87.72 Neigh | 0.0028288 | 0.0028288 | 0.0028288 | 0.0 | 0.46 Comm | 0.017093 | 0.017093 | 0.017093 | 0.0 | 2.78 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.10 Other | | 0.05499 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35398 -385.01262 -385.01262 -11.093908 -1.5975048 -13.5916 -18.092618 -385.01262 0 35400 -385.01263 -385.01263 -2.326493 -8.7408135 -1.9886515 3.7499859 -385.01263 0 35500 -385.01263 -385.01263 -0.56504979 -0.76628796 -0.28231308 -0.64654832 -385.01263 0 35600 -385.01263 -385.01263 -0.040813693 -0.17335313 0.005520592 0.045391455 -385.01263 0 35668 -385.01263 -385.01263 0.048315304 0.092481143 0.025976009 0.026488759 -385.01263 0 Loop time of 0.285935 on 1 procs for 270 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 = -385.01262498 -385.012628398 -385.012628398 Force two-norm initial, final = 0.018615 8.30953e-05 Force max component initial, final = 0.0139542 7.13263e-05 Final line search alpha, max atom move = 1 7.13263e-05 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24987 | 0.24987 | 0.24987 | 0.0 | 87.39 Neigh | 0.0026109 | 0.0026109 | 0.0026109 | 0.0 | 0.91 Comm | 0.0080552 | 0.0080552 | 0.0080552 | 0.0 | 2.82 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.09 Other | | 0.02508 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35668 -385.01407 -385.01407 -13.247904 -2.4541903 -15.226276 -22.063246 -385.01407 0 35700 -385.01407 -385.01407 -0.35176537 -0.53685381 -0.13145246 -0.38698984 -385.01407 0 35800 -385.01407 -385.01407 -0.10242223 -0.16007922 -0.016282352 -0.13090512 -385.01407 0 35900 -385.01407 -385.01407 -0.2335474 -0.0036157316 -0.25222156 -0.44480491 -385.01407 0 36000 -385.01407 -385.01407 0.088737881 0.13927699 -0.056937447 0.1838741 -385.01407 0 36100 -385.01407 -385.01407 -0.073070879 -0.11228683 -0.079703409 -0.0272224 -385.01407 0 36200 -385.01407 -385.01407 0.0012164545 -0.0016731708 0.0042677555 0.0010547789 -385.01407 0 36282 -385.01407 -385.01407 1.0531121e-06 1.4767913e-05 -2.4734738e-05 1.3126162e-05 -385.01407 0 Loop time of 0.646869 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 = -385.014067676 -385.014072146 -385.014072146 Force two-norm initial, final = 0.0219336 2.72594e-08 Force max component initial, final = 0.0170163 1.90765e-08 Final line search alpha, max atom move = 1 1.90765e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56662 | 0.56662 | 0.56662 | 0.0 | 87.59 Neigh | 0.0041249 | 0.0041249 | 0.0041249 | 0.0 | 0.64 Comm | 0.018211 | 0.018211 | 0.018211 | 0.0 | 2.82 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.10 Other | | 0.05715 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36282 -385.01568 -385.01568 -14.712956 -2.8582389 -16.492073 -24.788558 -385.01568 0 36300 -385.01569 -385.01569 -1.5428847 -1.0996489 -1.7746534 -1.7543518 -385.01569 0 36400 -385.01569 -385.01569 -0.018320739 0.46545061 0.015183253 -0.53559608 -385.01569 0 36500 -385.01569 -385.01569 0.11251512 -0.17805744 0.19343381 0.32216897 -385.01569 0 36600 -385.01569 -385.01569 -0.041103473 -0.095749102 -0.027921898 0.00036058101 -385.01569 0 36653 -385.01569 -385.01569 -0.0026370311 0.0079846277 -0.020156484 0.0042607626 -385.01569 0 Loop time of 0.447358 on 1 procs for 371 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 = -385.01568435 -385.015689634 -385.015689634 Force two-norm initial, final = 0.0243071 1.79882e-05 Force max component initial, final = 0.019118 1.55453e-05 Final line search alpha, max atom move = 1 1.55453e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3936 | 0.3936 | 0.3936 | 0.0 | 87.98 Neigh | 0.0026019 | 0.0026019 | 0.0026019 | 0.0 | 0.58 Comm | 0.01177 | 0.01177 | 0.01177 | 0.0 | 2.63 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.10 Other | | 0.03886 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36653 -385.01747 -385.01747 -16.9577 -3.3977937 -17.967566 -29.507741 -385.01747 0 36700 -385.01747 -385.01747 2.1409309 3.3457855 3.4729721 -0.39596498 -385.01747 0 36800 -385.01747 -385.01747 0.0045423806 -0.03308252 0.13804129 -0.091331632 -385.01747 0 36891 -385.01747 -385.01747 -0.00033323496 0.0014703784 0.00035042587 -0.0028205091 -385.01747 0 Loop time of 0.273458 on 1 procs for 238 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 = -385.017466115 -385.017472681 -385.017472681 Force two-norm initial, final = 0.0280437 2.61045e-06 Force max component initial, final = 0.0227572 2.17526e-06 Final line search alpha, max atom move = 1 2.17526e-06 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22552 | 0.22552 | 0.22552 | 0.0 | 82.47 Neigh | 0.0025601 | 0.0025601 | 0.0025601 | 0.0 | 0.94 Comm | 0.021884 | 0.021884 | 0.021884 | 0.0 | 8.00 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.10 Other | | 0.02318 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36891 -385.01941 -385.01941 -17.938628 -3.5002213 -18.975957 -31.339704 -385.01941 0 36900 -385.01941 -385.01941 17.55453 20.304565 18.322127 14.036898 -385.01941 0 37000 -385.01941 -385.01941 0.021561037 0.40368092 -0.38306149 0.04406368 -385.01941 0 37100 -385.01941 -385.01941 -0.32967825 -0.53208503 -0.076113613 -0.38083611 -385.01941 0 37200 -385.01941 -385.01941 0.10543233 0.096844384 0.16707484 0.052377767 -385.01941 0 37300 -385.01941 -385.01941 -0.014581924 -0.016422008 -0.012423123 -0.014900641 -385.01941 0 37400 -385.01941 -385.01941 -0.00058459131 -0.00063890713 -0.00061641657 -0.00049845023 -385.01941 0 37500 -385.01941 -385.01941 -0.00013219235 -0.0001892048 -7.4755577e-05 -0.00013261667 -385.01941 0 37572 -385.01941 -385.01941 -1.6895383e-06 -4.888452e-06 -3.9996326e-06 3.8194698e-06 -385.01941 0 Loop time of 0.714073 on 1 procs for 681 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 = -385.01940598 -385.01941345 -385.01941345 Force two-norm initial, final = 0.0297379 1.03961e-08 Force max component initial, final = 0.0241696 3.76996e-09 Final line search alpha, max atom move = 1 3.76996e-09 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63135 | 0.63135 | 0.63135 | 0.0 | 88.42 Neigh | 0.0029418 | 0.0029418 | 0.0029418 | 0.0 | 0.41 Comm | 0.018746 | 0.018746 | 0.018746 | 0.0 | 2.63 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.09 Other | | 0.06024 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37572 -385.0215 -385.0215 -20.131689 -4.0451802 -20.690711 -35.659175 -385.0215 0 37600 -385.0215 -385.0215 -2.5571991 -6.3853212 0.42776981 -1.7140459 -385.0215 0 37700 -385.0215 -385.0215 0.96144189 0.50887966 1.4176132 0.95783287 -385.0215 0 37800 -385.0215 -385.0215 0.32579732 0.3383276 0.36658694 0.27247742 -385.0215 0 37900 -385.0215 -385.0215 0.28721024 0.24849693 0.11502345 0.49811035 -385.0215 0 38000 -385.02151 -385.02151 -0.017223228 0.030432995 -0.040616954 -0.041485726 -385.02151 0 38100 -385.02151 -385.02151 -0.01084383 -0.0082451354 0.0023720806 -0.026658435 -385.02151 0 38200 -385.02151 -385.02151 -0.021849052 -0.024441282 -0.0060573591 -0.035048514 -385.02151 0 38300 -385.02151 -385.02151 3.7238562e-05 0.00046692582 0.00010421337 -0.0004594235 -385.02151 0 38400 -385.02151 -385.02151 -1.4120195e-07 1.0705983e-06 -8.8281711e-07 -6.1138703e-07 -385.02151 0 38459 -385.02151 -385.02151 -9.8824446e-08 -9.3828942e-08 -6.9796109e-08 -1.3284829e-07 -385.02151 0 Loop time of 0.85826 on 1 procs for 887 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 = -385.021495963 -385.021505003 -385.021505003 Force two-norm initial, final = 0.0333475 1.37017e-10 Force max component initial, final = 0.0275003 1.02452e-10 Final line search alpha, max atom move = 1 1.02452e-10 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75764 | 0.75764 | 0.75764 | 0.0 | 88.28 Neigh | 0.0028217 | 0.0028217 | 0.0028217 | 0.0 | 0.33 Comm | 0.023608 | 0.023608 | 0.023608 | 0.0 | 2.75 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.09 Other | | 0.07324 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38459 -385.02373 -385.02373 -21.159283 -3.4727894 -21.83858 -38.16648 -385.02373 0 38500 -385.02374 -385.02374 -1.8501635 -1.5060766 -2.6820131 -1.3624007 -385.02374 0 38600 -385.02374 -385.02374 -0.22332106 -0.023533629 -0.11072537 -0.53570418 -385.02374 0 38700 -385.02374 -385.02374 -0.047922589 -0.27103787 0.031766073 0.095504033 -385.02374 0 38800 -385.02374 -385.02374 0.08006636 0.01799652 0.0097472956 0.21245526 -385.02374 0 38900 -385.02374 -385.02374 -0.016936446 -0.0097757564 -0.016632287 -0.024401296 -385.02374 0 39000 -385.02374 -385.02374 0.00029357429 0.00040651793 0.00019229045 0.00028191449 -385.02374 0 39092 -385.02374 -385.02374 -9.1588599e-07 -7.4759444e-07 6.054198e-06 -8.0542615e-06 -385.02374 0 Loop time of 0.669978 on 1 procs for 633 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 = -385.023729336 -385.0237394 -385.0237394 Force two-norm initial, final = 0.0354671 9.01706e-09 Force max component initial, final = 0.0294333 6.2113e-09 Final line search alpha, max atom move = 1 6.2113e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59271 | 0.59271 | 0.59271 | 0.0 | 88.47 Neigh | 0.0032909 | 0.0032909 | 0.0032909 | 0.0 | 0.49 Comm | 0.017734 | 0.017734 | 0.017734 | 0.0 | 2.65 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.10 Other | | 0.05547 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22442 ave 22442 max 22442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22442 Ave neighs/atom = 193.466 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39092 -385.0261 -385.0261 -22.596757 -3.0292131 -23.240449 -41.520608 -385.0261 0 39100 -385.02611 -385.02611 -1.3587338 3.3305784 -2.0441841 -5.3625957 -385.02611 0 39200 -385.02611 -385.02611 0.14984118 -0.5694451 0.44575688 0.57321175 -385.02611 0 39300 -385.02611 -385.02611 0.085982545 0.049616731 0.049596871 0.15873403 -385.02611 0 39400 -385.02611 -385.02611 0.1092148 0.1209013 0.068138699 0.13860441 -385.02611 0 39500 -385.02611 -385.02611 -0.11121563 -0.13167639 -0.21240229 0.010431779 -385.02611 0 39600 -385.02611 -385.02611 0.0095433173 0.024075318 0.012134275 -0.0075796413 -385.02611 0 39647 -385.02611 -385.02611 0.00071497461 -0.0045592207 0.0028239143 0.0038802302 -385.02611 0 Loop time of 0.555363 on 1 procs for 555 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 = -385.026098914 -385.02611027 -385.02611027 Force two-norm initial, final = 0.0382531 9.6452e-06 Force max component initial, final = 0.0320192 3.5158e-06 Final line search alpha, max atom move = 1 3.5158e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4883 | 0.4883 | 0.4883 | 0.0 | 87.92 Neigh | 0.0030091 | 0.0030091 | 0.0030091 | 0.0 | 0.54 Comm | 0.015383 | 0.015383 | 0.015383 | 0.0 | 2.77 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.09 Other | | 0.04803 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22458 ave 22458 max 22458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22458 Ave neighs/atom = 193.603 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 : 39647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39647 -385.0286 -385.0286 -23.588497 -2.2777762 -24.124819 -44.362895 -385.0286 0 39700 -385.02861 -385.02861 4.2076001 6.4399851 -0.53891549 6.7217309 -385.02861 0 39800 -385.02861 -385.02861 -0.76520993 -1.0450662 -0.78998868 -0.46057488 -385.02861 0 39900 -385.02861 -385.02861 -0.03219032 -0.029844809 -0.032485617 -0.034240535 -385.02861 0 40000 -385.02861 -385.02861 -2.6212824e-05 0.00078496887 -0.0011415565 0.00027794912 -385.02861 0 40100 -385.02861 -385.02861 -3.1457109e-07 1.7093347e-07 -1.1468031e-07 -9.9996643e-07 -385.02861 0 40154 -385.02861 -385.02861 -3.3786268e-09 -8.1530528e-09 -7.8988202e-09 5.9159925e-09 -385.02861 0 Loop time of 0.486025 on 1 procs for 507 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 = -385.028597898 -385.028610479 -385.028610479 Force two-norm initial, final = 0.0404994 2.17309e-11 Force max component initial, final = 0.0342102 6.28697e-12 Final line search alpha, max atom move = 1 6.28697e-12 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42729 | 0.42729 | 0.42729 | 0.0 | 87.92 Neigh | 0.0035939 | 0.0035939 | 0.0035939 | 0.0 | 0.74 Comm | 0.013433 | 0.013433 | 0.013433 | 0.0 | 2.76 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.09 Other | | 0.04115 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22458 ave 22458 max 22458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22458 Ave neighs/atom = 193.603 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 : 40154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40154 -385.03122 -385.03122 -24.342404 -1.2175203 -25.442239 -46.367453 -385.03122 0 40200 -385.03123 -385.03123 -2.7931559 -5.4128465 -2.6075832 -0.35903818 -385.03123 0 40300 -385.03123 -385.03123 -0.23718696 -0.31823016 -0.17299591 -0.2203348 -385.03123 0 40400 -385.03123 -385.03123 -0.48556615 -0.59694312 -0.62061566 -0.23913967 -385.03123 0 40500 -385.03123 -385.03123 -0.28782851 -0.24186073 -0.25823198 -0.36339282 -385.03123 0 40600 -385.03123 -385.03123 0.082188318 -0.00042166163 0.10182955 0.14515707 -385.03123 0 40666 -385.03123 -385.03123 0.028267117 0.082065437 0.0098393262 -0.0071034109 -385.03123 0 Loop time of 0.541789 on 1 procs for 512 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 = -385.031219501 -385.031233203 -385.031233203 Force two-norm initial, final = 0.042348 6.58563e-05 Force max component initial, final = 0.035755 6.32803e-05 Final line search alpha, max atom move = 1 6.32803e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47485 | 0.47485 | 0.47485 | 0.0 | 87.64 Neigh | 0.0032825 | 0.0032825 | 0.0032825 | 0.0 | 0.61 Comm | 0.015114 | 0.015114 | 0.015114 | 0.0 | 2.79 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.10 Other | | 0.04792 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22458 ave 22458 max 22458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22458 Ave neighs/atom = 193.603 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 : 40666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40666 -385.03396 -385.03396 -25.130755 -0.11153924 -26.48918 -48.791546 -385.03396 0 40700 -385.03397 -385.03397 3.9406097 3.8172449 3.1207743 4.8838098 -385.03397 0 40800 -385.03397 -385.03397 -1.101377 -0.66646822 -1.2914742 -1.3461887 -385.03397 0 40900 -385.03397 -385.03397 -0.023601011 0.12958006 -0.049712272 -0.15067082 -385.03397 0 41000 -385.03397 -385.03397 -0.0095536314 0.030962913 -0.19981957 0.14019577 -385.03397 0 41100 -385.03397 -385.03397 -0.0027683812 -0.0033242856 -0.0023031047 -0.0026777532 -385.03397 0 41200 -385.03397 -385.03397 -2.5336935e-06 -5.8355698e-07 -2.0649515e-06 -4.9525722e-06 -385.03397 0 41300 -385.03397 -385.03397 -4.1910289e-08 -3.607975e-08 -1.7310229e-07 8.3451174e-08 -385.03397 0 41307 -385.03397 -385.03397 7.8206606e-09 3.5031222e-09 7.2522008e-09 1.2706659e-08 -385.03397 0 Loop time of 0.655724 on 1 procs for 641 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.033957333 -385.03397204 -385.03397204 Force two-norm initial, final = 0.0443849 1.69959e-11 Force max component initial, final = 0.0376232 9.79817e-12 Final line search alpha, max atom move = 1 9.79817e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57723 | 0.57723 | 0.57723 | 0.0 | 88.03 Neigh | 0.002624 | 0.002624 | 0.002624 | 0.0 | 0.40 Comm | 0.018265 | 0.018265 | 0.018265 | 0.0 | 2.79 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.10 Other | | 0.05684 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 41307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41307 -385.0368 -385.0368 -26.179742 1.0544985 -27.925688 -51.668038 -385.0368 0 41400 -385.03682 -385.03682 -0.059840007 -0.13218108 0.020112199 -0.067451136 -385.03682 0 41500 -385.03682 -385.03682 0.051850125 0.12065208 0.071385346 -0.036487047 -385.03682 0 41600 -385.03682 -385.03682 -0.0050092744 -0.0131837 -0.012104575 0.010260451 -385.03682 0 41679 -385.03682 -385.03682 -3.5312393e-05 -0.0093449056 0.01833878 -0.0090998117 -385.03682 0 Loop time of 0.374473 on 1 procs for 372 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 = -385.036803838 -385.036819819 -385.036819819 Force two-norm initial, final = 0.0468841 1.74089e-05 Force max component initial, final = 0.0398402 1.41403e-05 Final line search alpha, max atom move = 1 1.41403e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32718 | 0.32718 | 0.32718 | 0.0 | 87.37 Neigh | 0.0043602 | 0.0043602 | 0.0043602 | 0.0 | 1.16 Comm | 0.010572 | 0.010572 | 0.010572 | 0.0 | 2.82 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.10 Other | | 0.03194 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 41679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41679 -385.03975 -385.03975 -25.818794 3.3398382 -28.625489 -52.170731 -385.03975 0 41700 -385.03977 -385.03977 -1.2460604 5.9394526 -1.4889757 -8.1886581 -385.03977 0 41800 -385.03977 -385.03977 -0.72163776 -0.79987661 -1.3626039 -0.0024328011 -385.03977 0 41900 -385.03977 -385.03977 -0.010749633 -0.014946411 0.0024324132 -0.019734901 -385.03977 0 42000 -385.03977 -385.03977 -0.01055826 -0.015655185 -0.017840273 0.001820679 -385.03977 0 42100 -385.03977 -385.03977 8.7864164e-06 -5.8029871e-05 4.0075436e-05 4.4313684e-05 -385.03977 0 42200 -385.03977 -385.03977 4.1524134e-08 7.7834544e-08 9.4733996e-08 -4.7996139e-08 -385.03977 0 42227 -385.03977 -385.03977 1.735454e-08 -4.1673206e-08 -5.1395364e-08 1.4513219e-07 -385.03977 0 Loop time of 0.586584 on 1 procs for 548 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 = -385.039752853 -385.039769203 -385.039769203 Force two-norm initial, final = 0.0475694 1.23871e-10 Force max component initial, final = 0.0402266 1.11906e-10 Final line search alpha, max atom move = 1 1.11906e-10 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51267 | 0.51267 | 0.51267 | 0.0 | 87.40 Neigh | 0.0043757 | 0.0043757 | 0.0043757 | 0.0 | 0.75 Comm | 0.0164 | 0.0164 | 0.0164 | 0.0 | 2.80 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.10 Other | | 0.05243 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42227 -385.0428 -385.0428 -26.651047 5.259917 -29.945321 -55.267737 -385.0428 0 42300 -385.04281 -385.04281 -0.4120054 -0.64614427 0.31726118 -0.90713312 -385.04281 0 42400 -385.04281 -385.04281 -0.0018761272 -0.011652037 -0.16899272 0.17501638 -385.04281 0 42500 -385.04281 -385.04281 0.031968225 0.20629887 -0.064227311 -0.04616689 -385.04281 0 42600 -385.04281 -385.04281 0.0028738142 0.013443463 -0.0071484999 0.0023264796 -385.04281 0 42700 -385.04281 -385.04281 -0.00025241226 -0.00019673724 -0.00028604901 -0.00027445052 -385.04281 0 42800 -385.04281 -385.04281 -3.1075733e-06 -0.00010893837 2.5666562e-05 7.3949092e-05 -385.04281 0 42863 -385.04281 -385.04281 -1.0685206e-06 4.8062469e-06 -1.0978452e-05 2.9666434e-06 -385.04281 0 Loop time of 0.662194 on 1 procs for 636 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 = -385.042796074 -385.042813378 -385.042813378 Force two-norm initial, final = 0.0502793 1.66087e-08 Force max component initial, final = 0.0426134 8.4646e-09 Final line search alpha, max atom move = 1 8.4646e-09 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57958 | 0.57958 | 0.57958 | 0.0 | 87.52 Neigh | 0.0054574 | 0.0054574 | 0.0054574 | 0.0 | 0.82 Comm | 0.018477 | 0.018477 | 0.018477 | 0.0 | 2.79 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.09 Other | | 0.05795 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42863 -385.04593 -385.04593 -27.513549 7.194048 -31.67663 -58.058065 -385.04593 0 42900 -385.04594 -385.04594 -0.67822024 -1.9076028 -2.5452334 2.4181755 -385.04594 0 43000 -385.04594 -385.04594 0.35606251 1.3099567 -0.14311084 -0.098658369 -385.04594 0 43100 -385.04594 -385.04594 -0.49487711 -0.37942495 -0.54485429 -0.56035211 -385.04594 0 43200 -385.04594 -385.04594 -0.072074986 -0.10298905 -0.09630047 -0.016935438 -385.04594 0 43212 -385.04594 -385.04594 0.072197108 0.15461739 0.040024306 0.021949627 -385.04594 0 Loop time of 0.355872 on 1 procs for 349 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 = -385.045925672 -385.045944105 -385.045944105 Force two-norm initial, final = 0.0530112 0.000130027 Force max component initial, final = 0.0447635 0.000119206 Final line search alpha, max atom move = 1 0.000119206 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31124 | 0.31124 | 0.31124 | 0.0 | 87.46 Neigh | 0.0034521 | 0.0034521 | 0.0034521 | 0.0 | 0.97 Comm | 0.0099125 | 0.0099125 | 0.0099125 | 0.0 | 2.79 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.02 Modify | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.09 Other | | 0.03086 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 43212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43212 -385.04913 -385.04913 -28.233585 9.4811031 -33.453094 -60.728765 -385.04913 0 43300 -385.04915 -385.04915 -2.0007256 -0.48695675 -3.5143172 -2.0009028 -385.04915 0 43400 -385.04915 -385.04915 0.075503621 -0.20813288 0.1865429 0.24810084 -385.04915 0 43500 -385.04915 -385.04915 0.058758784 -0.074284616 0.41216815 -0.16160719 -385.04915 0 43600 -385.04915 -385.04915 -0.00093189645 -5.4439957e-05 0.00038299985 -0.0031242493 -385.04915 0 43700 -385.04915 -385.04915 8.7689683e-07 4.1886262e-06 1.6828429e-06 -3.2407787e-06 -385.04915 0 43800 -385.04915 -385.04915 -1.9044129e-07 5.1161037e-08 -3.9869254e-07 -2.2379236e-07 -385.04915 0 43881 -385.04915 -385.04915 -1.6014491e-08 3.9568873e-09 -4.6532706e-09 -4.7347091e-08 -385.04915 0 Loop time of 0.679034 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 = -385.049133406 -385.049152822 -385.049152822 Force two-norm initial, final = 0.0557646 3.69914e-11 Force max component initial, final = 0.0468214 3.65046e-11 Final line search alpha, max atom move = 1 3.65046e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59411 | 0.59411 | 0.59411 | 0.0 | 87.49 Neigh | 0.0059993 | 0.0059993 | 0.0059993 | 0.0 | 0.88 Comm | 0.018973 | 0.018973 | 0.018973 | 0.0 | 2.79 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.10 Other | | 0.05918 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43881 -385.05241 -385.05241 -29.592587 11.266179 -35.344764 -64.699175 -385.05241 0 43900 -385.05243 -385.05243 8.2560713 -2.5504246 17.334665 9.9839731 -385.05243 0 44000 -385.05243 -385.05243 -0.058031151 0.052363569 -0.14700976 -0.079447263 -385.05243 0 44100 -385.05243 -385.05243 0.06894036 0.11425919 0.095822817 -0.0032609302 -385.05243 0 44200 -385.05243 -385.05243 0.0236152 0.018328481 0.072690435 -0.020173317 -385.05243 0 44300 -385.05243 -385.05243 0.058029323 0.0062055164 0.031626432 0.13625602 -385.05243 0 44400 -385.05243 -385.05243 0.00036113708 0.0011083025 -0.0017307509 0.0017058597 -385.05243 0 44500 -385.05243 -385.05243 0.00011329138 0.0001660485 2.6488703e-05 0.00014733694 -385.05243 0 44600 -385.05243 -385.05243 -9.286819e-07 0.00018285618 -8.4998165e-06 -0.00017714241 -385.05243 0 44700 -385.05243 -385.05243 7.5201763e-11 2.5129109e-08 -5.7776951e-08 3.2873447e-08 -385.05243 0 44762 -385.05243 -385.05243 4.8675266e-10 -4.1064483e-09 -1.3060588e-10 5.6973122e-09 -385.05243 0 Loop time of 0.921232 on 1 procs for 881 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 = -385.052408569 -385.05243045 -385.05243045 Force two-norm initial, final = 0.059378 8.90695e-12 Force max component initial, final = 0.0498811 4.39251e-12 Final line search alpha, max atom move = 1 4.39251e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80601 | 0.80601 | 0.80601 | 0.0 | 87.49 Neigh | 0.007127 | 0.007127 | 0.007127 | 0.0 | 0.77 Comm | 0.025742 | 0.025742 | 0.025742 | 0.0 | 2.79 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.09 Other | | 0.08132 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44762 -385.05574 -385.05574 -29.117399 14.288803 -36.362373 -65.278628 -385.05574 0 44800 -385.05576 -385.05576 6.4087213 11.3991 2.5382084 5.2888552 -385.05576 0 44900 -385.05577 -385.05577 0.13630088 0.32707932 -0.60430441 0.68612771 -385.05577 0 45000 -385.05577 -385.05577 0.11147607 0.20947656 0.046270876 0.078680761 -385.05577 0 45100 -385.05577 -385.05577 0.022964034 0.029700829 0.012701482 0.02648979 -385.05577 0 45200 -385.05577 -385.05577 -4.7347437e-06 -0.00020240034 3.4387514e-05 0.00015380859 -385.05577 0 45300 -385.05577 -385.05577 1.6257255e-08 -1.8958353e-07 -1.4570143e-06 1.6953696e-06 -385.05577 0 45393 -385.05577 -385.05577 1.6597719e-08 -2.9869195e-08 1.7841482e-07 -9.8752466e-08 -385.05577 0 Loop time of 0.7356 on 1 procs for 631 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 = -385.055744173 -385.055767072 -385.055767072 Force two-norm initial, final = 0.0605536 1.59631e-10 Force max component initial, final = 0.0503264 1.37546e-10 Final line search alpha, max atom move = 1 1.37546e-10 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63968 | 0.63968 | 0.63968 | 0.0 | 86.96 Neigh | 0.0071654 | 0.0071654 | 0.0071654 | 0.0 | 0.97 Comm | 0.020913 | 0.020913 | 0.020913 | 0.0 | 2.84 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.10 Other | | 0.067 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 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 : 45393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45393 -385.05913 -385.05913 -28.937761 16.630819 -37.405018 -66.039086 -385.05913 0 45400 -385.05914 -385.05914 -3.2012067 -0.93866138 -12.652567 3.9876078 -385.05914 0 45500 -385.05915 -385.05915 1.0868338 0.095706651 1.9940587 1.1707362 -385.05915 0 45600 -385.05915 -385.05915 0.44554584 0.61421009 0.71540103 0.0070264118 -385.05915 0 45700 -385.05915 -385.05915 0.36416611 0.012296248 0.57687784 0.50332424 -385.05915 0 45800 -385.05915 -385.05915 -0.037942366 -0.061236898 -0.042656141 -0.0099340586 -385.05915 0 45900 -385.05915 -385.05915 -4.873842e-05 -0.0018039276 -0.00050048288 0.0021581952 -385.05915 0 45977 -385.05915 -385.05915 -1.615007e-05 -1.0110507e-05 -2.0953811e-05 -1.7385891e-05 -385.05915 0 Loop time of 0.648548 on 1 procs for 584 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 = -385.059129409 -385.059152921 -385.059152921 Force two-norm initial, final = 0.0617753 2.24675e-08 Force max component initial, final = 0.0509111 1.61536e-08 Final line search alpha, max atom move = 1 1.61536e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56627 | 0.56627 | 0.56627 | 0.0 | 87.31 Neigh | 0.007081 | 0.007081 | 0.007081 | 0.0 | 1.09 Comm | 0.017854 | 0.017854 | 0.017854 | 0.0 | 2.75 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.09 Other | | 0.05663 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 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 : 45977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45977 -385.06255 -385.06255 -28.172329 19.162111 -37.988379 -65.690721 -385.06255 0 46000 -385.06257 -385.06257 -0.043639502 -9.3603954 6.2307827 2.9986942 -385.06257 0 46100 -385.06258 -385.06258 0.097480912 0.073704548 0.15403893 0.064699257 -385.06258 0 46200 -385.06258 -385.06258 0.1176501 0.021155908 0.21319135 0.11860303 -385.06258 0 46300 -385.06258 -385.06258 0.13612925 0.035854157 0.29300262 0.079530966 -385.06258 0 46400 -385.06258 -385.06258 0.04859769 0.057639177 0.022749905 0.065403988 -385.06258 0 46500 -385.06258 -385.06258 0.0021952176 0.0034019468 -0.0070162498 0.010199956 -385.06258 0 46600 -385.06258 -385.06258 2.3814505e-05 -2.9822502e-05 -6.0848444e-05 0.00016211446 -385.06258 0 46700 -385.06258 -385.06258 -3.9322928e-06 1.7502013e-05 -3.4131744e-05 4.8328523e-06 -385.06258 0 46766 -385.06258 -385.06258 6.0744511e-09 -1.5340169e-08 1.4956025e-08 1.8607498e-08 -385.06258 0 Loop time of 0.850686 on 1 procs for 789 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 = -385.062552099 -385.062575664 -385.062575664 Force two-norm initial, final = 0.0621445 2.69352e-11 Force max component initial, final = 0.050641 1.43448e-11 Final line search alpha, max atom move = 1 1.43448e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73948 | 0.73948 | 0.73948 | 0.0 | 86.93 Neigh | 0.012007 | 0.012007 | 0.012007 | 0.0 | 1.41 Comm | 0.024002 | 0.024002 | 0.024002 | 0.0 | 2.82 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.10 Other | | 0.07424 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 46766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46766 -385.066 -385.066 -26.579963 21.778235 -38.426883 -63.091242 -385.066 0 46800 -385.06602 -385.06602 -0.77277982 -1.5988919 -4.7864014 4.0669539 -385.06602 0 46900 -385.06602 -385.06602 0.15748243 -0.051071312 0.18026359 0.34325501 -385.06602 0 47000 -385.06602 -385.06602 0.042007778 -0.047248249 0.051674049 0.12159754 -385.06602 0 47100 -385.06602 -385.06602 0.043275943 0.0060215759 -0.063578928 0.18738518 -385.06602 0 47200 -385.06602 -385.06602 -0.00530645 -0.035226199 0.0081930887 0.01111376 -385.06602 0 47300 -385.06602 -385.06602 -0.00041674163 -0.00020138957 -0.00075015981 -0.00029867551 -385.06602 0 47400 -385.06602 -385.06602 -2.6504189e-05 5.1517513e-05 -0.00013681727 5.7871848e-06 -385.06602 0 47500 -385.06602 -385.06602 -5.499458e-08 2.0159888e-06 1.077561e-06 -3.2585335e-06 -385.06602 0 47561 -385.06602 -385.06602 -1.4728795e-08 -1.6608665e-08 -1.6509914e-08 -1.1067807e-08 -385.06602 0 Loop time of 0.809639 on 1 procs for 795 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 = -385.065999959 -385.066022765 -385.066022765 Force two-norm initial, final = 0.0610795 2.18403e-11 Force max component initial, final = 0.0486357 1.28024e-11 Final line search alpha, max atom move = 1 1.28024e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.711 | 0.711 | 0.711 | 0.0 | 87.82 Neigh | 0.0052023 | 0.0052023 | 0.0052023 | 0.0 | 0.64 Comm | 0.02252 | 0.02252 | 0.02252 | 0.0 | 2.78 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.10 Other | | 0.06995 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 47561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47561 -385.06946 -385.06946 -25.068721 24.253385 -38.454737 -61.004811 -385.06946 0 47600 -385.06948 -385.06948 1.1806067 -2.3744739 -4.8489187 10.765213 -385.06948 0 47700 -385.06948 -385.06948 -0.10605147 0.53601856 0.48981325 -1.3439862 -385.06948 0 47800 -385.06948 -385.06948 0.0094708155 0.035013081 -0.035281797 0.028681162 -385.06948 0 47900 -385.06948 -385.06948 0.0055956361 0.0064784898 0.0065648814 0.003743537 -385.06948 0 47954 -385.06948 -385.06948 1.0668229e-05 2.4430594e-05 -1.1359098e-05 1.8933192e-05 -385.06948 0 Loop time of 0.414847 on 1 procs for 393 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 = -385.069459481 -385.069481114 -385.069481114 Force two-norm initial, final = 0.0602457 5.6193e-07 Force max component initial, final = 0.0470259 1.35762e-07 Final line search alpha, max atom move = 1 1.35762e-07 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35546 | 0.35546 | 0.35546 | 0.0 | 85.68 Neigh | 0.011794 | 0.011794 | 0.011794 | 0.0 | 2.84 Comm | 0.011938 | 0.011938 | 0.011938 | 0.0 | 2.88 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.10 Other | | 0.03515 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47954 -385.07292 -385.07292 -23.555046 26.957667 -38.622217 -59.000589 -385.07292 0 48000 -385.07294 -385.07294 -1.8959175 -8.7804834 2.1092956 0.98343544 -385.07294 0 48100 -385.07294 -385.07294 0.32240027 0.25954889 0.88798934 -0.18033743 -385.07294 0 48200 -385.07294 -385.07294 -0.19380494 -0.4183193 -0.18757314 0.02447762 -385.07294 0 48300 -385.07294 -385.07294 0.0097575435 0.0079195431 0.020633283 0.00071980449 -385.07294 0 48400 -385.07294 -385.07294 2.7045531e-06 -0.00012558323 5.1561666e-05 8.2135221e-05 -385.07294 0 48500 -385.07294 -385.07294 2.2177448e-06 2.8424524e-06 7.0901136e-06 -3.2793315e-06 -385.07294 0 48600 -385.07294 -385.07294 2.4737921e-07 6.7389656e-07 4.8058766e-07 -4.1234658e-07 -385.07294 0 48700 -385.07294 -385.07294 -5.7696012e-09 -2.5633842e-08 1.067375e-08 -2.3487123e-09 -385.07294 0 48711 -385.07294 -385.07294 -9.0617071e-09 -9.1916322e-09 -7.2047681e-09 -1.0788721e-08 -385.07294 0 Loop time of 0.776603 on 1 procs for 757 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 = -385.072916112 -385.072936748 -385.072936748 Force two-norm initial, final = 0.0596901 1.4119e-11 Force max component initial, final = 0.0454796 8.31644e-12 Final line search alpha, max atom move = 1 8.31644e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68276 | 0.68276 | 0.68276 | 0.0 | 87.92 Neigh | 0.0042961 | 0.0042961 | 0.0042961 | 0.0 | 0.55 Comm | 0.021437 | 0.021437 | 0.021437 | 0.0 | 2.76 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.09 Other | | 0.06726 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 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 : 48711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48711 -385.07635 -385.07635 -22.466482 29.032551 -39.228167 -57.203831 -385.07635 0 48800 -385.07637 -385.07637 -1.3008341 -1.8787337 -1.6621625 -0.36160594 -385.07637 0 48900 -385.07637 -385.07637 -0.041196329 -0.023241336 0.062835924 -0.16318358 -385.07637 0 49000 -385.07637 -385.07637 0.095108567 0.13465681 0.13894279 0.011726095 -385.07637 0 49100 -385.07637 -385.07637 -2.8046101e-05 0.00076878311 -0.00045693011 -0.0003959913 -385.07637 0 49200 -385.07637 -385.07637 -5.443215e-05 -6.1036526e-05 -4.5873846e-05 -5.6386078e-05 -385.07637 0 49208 -385.07637 -385.07637 1.0427288e-05 4.1692635e-05 -1.9529315e-05 9.1185448e-06 -385.07637 0 Loop time of 0.550469 on 1 procs for 497 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 = -385.076354836 -385.076374595 -385.076374595 Force two-norm initial, final = 0.0593711 5.87943e-08 Force max component initial, final = 0.0440934 3.21349e-08 Final line search alpha, max atom move = 1 3.21349e-08 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46808 | 0.46808 | 0.46808 | 0.0 | 85.03 Neigh | 0.01883 | 0.01883 | 0.01883 | 0.0 | 3.42 Comm | 0.015753 | 0.015753 | 0.015753 | 0.0 | 2.86 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.09 Other | | 0.04719 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 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 : 49208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49208 -385.07976 -385.07976 -21.548827 31.281678 -40.029442 -55.898716 -385.07976 0 49300 -385.07978 -385.07978 -2.322004 -2.8762991 -1.5301643 -2.5595487 -385.07978 0 49400 -385.07978 -385.07978 0.5250708 0.67302921 0.48803837 0.41414481 -385.07978 0 49500 -385.07978 -385.07978 -0.13379965 -0.20223187 -0.0066534044 -0.19251368 -385.07978 0 49600 -385.07978 -385.07978 0.041809727 0.10655494 -0.04214485 0.061019091 -385.07978 0 49693 -385.07978 -385.07978 0.0003049851 0.00073516111 0.0017582771 -0.0015784828 -385.07978 0 Loop time of 0.512281 on 1 procs for 485 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 = -385.079759256 -385.079777937 -385.079777937 Force two-norm initial, final = 0.0595503 3.79675e-06 Force max component initial, final = 0.0430862 1.35527e-06 Final line search alpha, max atom move = 1 1.35527e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44985 | 0.44985 | 0.44985 | 0.0 | 87.81 Neigh | 0.003458 | 0.003458 | 0.003458 | 0.0 | 0.68 Comm | 0.014154 | 0.014154 | 0.014154 | 0.0 | 2.76 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.09 Other | | 0.04429 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 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 : 49693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49693 -385.08311 -385.08311 -21.746784 33.140475 -41.824308 -56.556517 -385.08311 0 49700 -385.08312 -385.08312 -15.053463 -12.041678 -28.503476 -4.6152343 -385.08312 0 49800 -385.08313 -385.08313 0.0070007011 0.073801711 0.023600692 -0.076400299 -385.08313 0 49900 -385.08313 -385.08313 0.0049517988 0.015938961 0.040814283 -0.041897848 -385.08313 0 50000 -385.08313 -385.08313 7.1496997e-05 0.00051177011 -0.00021563251 -8.1646607e-05 -385.08313 0 50100 -385.08313 -385.08313 -2.2585389e-07 1.3481183e-05 -1.3826014e-05 -3.3273093e-07 -385.08313 0 50181 -385.08313 -385.08313 1.4229039e-08 2.0772863e-08 1.1900823e-08 1.001343e-08 -385.08313 0 Loop time of 0.515662 on 1 procs for 488 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 = -385.083110735 -385.083129489 -385.083129489 Force two-norm initial, final = 0.0613024 2.14977e-11 Force max component initial, final = 0.043592 1.60099e-11 Final line search alpha, max atom move = 1 1.60099e-11 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45301 | 0.45301 | 0.45301 | 0.0 | 87.85 Neigh | 0.003041 | 0.003041 | 0.003041 | 0.0 | 0.59 Comm | 0.014021 | 0.014021 | 0.014021 | 0.0 | 2.72 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.09 Other | | 0.04503 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50181 -385.08639 -385.08639 -21.225357 34.867207 -42.669141 -55.874137 -385.08639 0 50200 -385.08641 -385.08641 -2.3040059 -2.1465167 -2.221325 -2.5441761 -385.08641 0 50300 -385.08641 -385.08641 0.032214914 0.024605057 0.15653272 -0.08449304 -385.08641 0 50400 -385.08641 -385.08641 0.008555669 0.010435652 0.0073399286 0.0078914262 -385.08641 0 50422 -385.08641 -385.08641 0.0046971094 0.020443079 -0.0067639749 0.00041222415 -385.08641 0 Loop time of 0.282727 on 1 procs for 241 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 = -385.08639016 -385.08640908 -385.08640908 Force two-norm initial, final = 0.0618144 1.73922e-05 Force max component initial, final = 0.043065 1.57553e-05 Final line search alpha, max atom move = 1 1.57553e-05 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24722 | 0.24722 | 0.24722 | 0.0 | 87.44 Neigh | 0.001708 | 0.001708 | 0.001708 | 0.0 | 0.60 Comm | 0.0078428 | 0.0078428 | 0.0078428 | 0.0 | 2.77 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.10 Other | | 0.0256 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50422 -385.08958 -385.08958 -18.896359 36.782841 -42.4564 -51.015517 -385.08958 0 50500 -385.0896 -385.0896 -1.4533654 -2.6142626 -0.3515441 -1.3942897 -385.0896 0 50600 -385.0896 -385.0896 0.016624942 -0.01418206 -0.046277106 0.11033399 -385.0896 0 50700 -385.0896 -385.0896 0.0094410085 0.0086972097 0.0011344545 0.018491361 -385.0896 0 50800 -385.0896 -385.0896 -7.8397635e-05 -5.533251e-05 -0.00023817723 5.831684e-05 -385.0896 0 50900 -385.0896 -385.0896 -7.2821095e-09 -1.1025524e-06 -4.3996544e-07 1.5206715e-06 -385.0896 0 50902 -385.0896 -385.0896 -1.0879314e-05 -8.1754571e-06 -1.350647e-05 -1.0956013e-05 -385.0896 0 Loop time of 0.5076 on 1 procs for 480 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 = -385.08958022 -385.089596349 -385.089596349 Force two-norm initial, final = 0.0596333 1.48335e-08 Force max component initial, final = 0.0393193 1.041e-08 Final line search alpha, max atom move = 1 1.041e-08 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44692 | 0.44692 | 0.44692 | 0.0 | 88.05 Neigh | 0.0025337 | 0.0025337 | 0.0025337 | 0.0 | 0.50 Comm | 0.01392 | 0.01392 | 0.01392 | 0.0 | 2.74 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.09 Other | | 0.04366 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 50902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50902 -385.09266 -385.09266 -18.626858 38.046412 -43.654048 -50.272937 -385.09266 0 51000 -385.09267 -385.09267 -0.63106267 -1.1376254 -0.63980943 -0.11575321 -385.09267 0 51100 -385.09267 -385.09267 -0.39247981 -0.33038111 -0.51073149 -0.33632682 -385.09267 0 51200 -385.09267 -385.09267 0.017500595 0.025257648 0.01628152 0.010962616 -385.09267 0 51300 -385.09267 -385.09267 0.0027874488 0.0035869204 0.004042041 0.00073338508 -385.09267 0 51400 -385.09267 -385.09267 0.004017268 0.0049327168 0.0025193934 0.0045996939 -385.09267 0 51500 -385.09267 -385.09267 0.0002658127 0.00029426611 0.0002818287 0.0002213433 -385.09267 0 51600 -385.09267 -385.09267 7.4105159e-05 7.1666177e-05 8.2558303e-05 6.8090997e-05 -385.09267 0 51700 -385.09267 -385.09267 6.362787e-09 1.3851296e-08 -5.1591253e-08 5.6828318e-08 -385.09267 0 51768 -385.09267 -385.09267 1.4209912e-08 7.1281949e-08 2.145796e-08 -5.0110172e-08 -385.09267 0 Loop time of 0.951856 on 1 procs for 866 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.09265764 -385.09267283 -385.09267283 Force two-norm initial, final = 0.0602444 6.9615e-11 Force max component initial, final = 0.0387461 5.49339e-11 Final line search alpha, max atom move = 1 5.49339e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8362 | 0.8362 | 0.8362 | 0.0 | 87.85 Neigh | 0.0066273 | 0.0066273 | 0.0066273 | 0.0 | 0.70 Comm | 0.025909 | 0.025909 | 0.025909 | 0.0 | 2.72 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.09 Other | | 0.08204 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22502 ave 22502 max 22502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22502 Ave neighs/atom = 193.983 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 : 51768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51768 -385.0956 -385.0956 -18.322068 39.056913 -44.588932 -49.434185 -385.0956 0 51800 -385.09561 -385.09561 -0.48963065 -0.83728088 1.7672554 -2.3988665 -385.09561 0 51900 -385.09562 -385.09562 0.040716302 -2.247629 1.3771567 0.99262124 -385.09562 0 52000 -385.09562 -385.09562 0.011038569 0.069031735 0.087385464 -0.12330149 -385.09562 0 52100 -385.09562 -385.09562 -0.13507899 -0.12474463 -0.14110544 -0.13938689 -385.09562 0 52200 -385.09562 -385.09562 -9.5757151e-05 -0.00078362586 -0.00029165914 0.00078801355 -385.09562 0 52300 -385.09562 -385.09562 0.00012101932 9.8059494e-05 0.00010777593 0.00015722255 -385.09562 0 52330 -385.09562 -385.09562 2.1552329e-05 2.6136617e-05 1.2294524e-05 2.6225845e-05 -385.09562 0 Loop time of 0.588325 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 = -385.095601178 -385.095616732 -385.095616732 Force two-norm initial, final = 0.0606004 3.09051e-08 Force max component initial, final = 0.0380989 2.02126e-08 Final line search alpha, max atom move = 1 2.02126e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51785 | 0.51785 | 0.51785 | 0.0 | 88.02 Neigh | 0.0039971 | 0.0039971 | 0.0039971 | 0.0 | 0.68 Comm | 0.01596 | 0.01596 | 0.01596 | 0.0 | 2.71 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.09 Other | | 0.04983 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22502 ave 22502 max 22502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22502 Ave neighs/atom = 193.983 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 : 52330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52330 -385.09839 -385.09839 -17.490977 39.926721 -45.423151 -46.976501 -385.09839 0 52400 -385.09841 -385.09841 -0.28389726 -3.0905455 1.3514063 0.88744745 -385.09841 0 52500 -385.09841 -385.09841 0.01278534 -0.052501067 0.060078638 0.03077845 -385.09841 0 52600 -385.09841 -385.09841 -0.019840574 -0.041554471 0.049480638 -0.067447889 -385.09841 0 52634 -385.09841 -385.09841 -0.017847988 -0.015040685 0.010351917 -0.048855197 -385.09841 0 Loop time of 0.326453 on 1 procs for 304 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 = -385.098392213 -385.098406008 -385.098406008 Force two-norm initial, final = 0.0600163 6.59381e-05 Force max component initial, final = 0.036204 3.76525e-05 Final line search alpha, max atom move = 1 3.76525e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28732 | 0.28732 | 0.28732 | 0.0 | 88.01 Neigh | 0.0017049 | 0.0017049 | 0.0017049 | 0.0 | 0.52 Comm | 0.0088136 | 0.0088136 | 0.0088136 | 0.0 | 2.70 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.09 Other | | 0.02825 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22502 ave 22502 max 22502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22502 Ave neighs/atom = 193.983 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 : 52634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52634 -385.101 -385.101 -15.215307 41.284891 -45.03486 -41.895952 -385.101 0 52700 -385.10102 -385.10102 0.9050948 3.0206489 0.0034844871 -0.308849 -385.10102 0 52800 -385.10102 -385.10102 0.026099996 -0.0095101204 -0.074297658 0.16210777 -385.10102 0 52900 -385.10102 -385.10102 -0.025470336 -0.053439551 -0.0036081987 -0.019363257 -385.10102 0 53000 -385.10102 -385.10102 -0.010130719 -0.0057794229 -0.015054672 -0.0095580617 -385.10102 0 53100 -385.10102 -385.10102 -3.2296788e-05 2.2005707e-05 -6.0477857e-05 -5.8418214e-05 -385.10102 0 53200 -385.10102 -385.10102 -1.4275991e-07 -1.0396398e-06 2.5645823e-07 3.5490187e-07 -385.10102 0 53300 -385.10102 -385.10102 -6.2816649e-08 -7.7848808e-08 -3.1179039e-08 -7.9422099e-08 -385.10102 0 53307 -385.10102 -385.10102 1.840785e-09 -3.8282786e-09 2.3010365e-09 7.0495972e-09 -385.10102 0 Loop time of 0.849963 on 1 procs for 673 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 = -385.101004711 -385.101016311 -385.101016311 Force two-norm initial, final = 0.0579244 1.07398e-11 Force max component initial, final = 0.034707 5.43299e-12 Final line search alpha, max atom move = 1 5.43299e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75805 | 0.75805 | 0.75805 | 0.0 | 89.19 Neigh | 0.0054209 | 0.0054209 | 0.0054209 | 0.0 | 0.64 Comm | 0.020481 | 0.020481 | 0.020481 | 0.0 | 2.41 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.08 Other | | 0.06517 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22502 ave 22502 max 22502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22502 Ave neighs/atom = 193.983 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 : 53307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53307 -385.10342 -385.10342 -12.223734 42.527913 -44.151008 -35.048107 -385.10342 0 53400 -385.10343 -385.10343 -0.27923533 -2.0906908 1.6136264 -0.36064164 -385.10343 0 53500 -385.10343 -385.10343 -0.022134583 0.00023268961 0.0098274458 -0.076463883 -385.10343 0 53600 -385.10343 -385.10343 0.0039756496 0.0051031563 0.0041743185 0.0026494739 -385.10343 0 53700 -385.10343 -385.10343 -1.9561587e-07 0.00073886121 0.00077341597 -0.001512864 -385.10343 0 53800 -385.10343 -385.10343 -6.5879295e-09 -3.5486839e-08 -3.8252073e-07 3.9824378e-07 -385.10343 0 53900 -385.10343 -385.10343 -1.679822e-09 1.3911636e-08 -1.1646581e-08 -7.3045205e-09 -385.10343 0 53959 -385.10343 -385.10343 -2.7600409e-09 -6.9202133e-09 5.4501115e-11 -1.4144106e-09 -385.10343 0 Loop time of 0.627806 on 1 procs for 652 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 = -385.10341926 -385.103428188 -385.103428188 Force two-norm initial, final = 0.0550442 7.70247e-12 Force max component initial, final = 0.0340253 5.33272e-12 Final line search alpha, max atom move = 1 5.33272e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55755 | 0.55755 | 0.55755 | 0.0 | 88.81 Neigh | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.14 Comm | 0.01684 | 0.01684 | 0.01684 | 0.0 | 2.68 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.10 Other | | 0.05183 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22502 ave 22502 max 22502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22502 Ave neighs/atom = 193.983 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 : 53959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53959 -385.10561 -385.10561 -11.914576 42.836945 -45.144378 -33.436296 -385.10561 0 54000 -385.10562 -385.10562 1.3343406 0.088794765 -0.14834715 4.0625743 -385.10562 0 54100 -385.10562 -385.10562 -0.18911234 -0.31139196 0.20020815 -0.45615319 -385.10562 0 54200 -385.10562 -385.10562 -0.0031117067 -0.021830083 -0.05528124 0.067776203 -385.10562 0 54300 -385.10562 -385.10562 0.0079076786 0.07188277 0.031272372 -0.079432106 -385.10562 0 54400 -385.10562 -385.10562 -0.018215074 -0.029607712 -0.018307172 -0.0067303367 -385.10562 0 54500 -385.10562 -385.10562 -0.0030426251 -0.0039965109 -0.0026393739 -0.0024919905 -385.10562 0 54600 -385.10562 -385.10562 -0.00084719932 0.0050272704 -0.0027728823 -0.0047959861 -385.10562 0 54700 -385.10562 -385.10562 0.00016001011 -0.00081637909 0.0014022966 -0.00010588723 -385.10562 0 54741 -385.10562 -385.10562 -4.6304655e-08 -4.9001501e-07 1.1413389e-08 3.3968766e-07 -385.10562 0 Loop time of 0.786828 on 1 procs for 782 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 = -385.105614042 -385.105622108 -385.105622108 Force two-norm initial, final = 0.0550296 1.16666e-09 Force max component initial, final = 0.0347904 3.77601e-10 Final line search alpha, max atom move = 1 3.77601e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69797 | 0.69797 | 0.69797 | 0.0 | 88.71 Neigh | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.11 Comm | 0.021285 | 0.021285 | 0.021285 | 0.0 | 2.71 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.09 Other | | 0.06583 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22502 ave 22502 max 22502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22502 Ave neighs/atom = 193.983 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 : 54741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54741 -385.10756 -385.10756 -13.711856 42.690684 -47.810357 -36.015896 -385.10756 0 54800 -385.10757 -385.10757 -0.16347889 1.0815633 -1.6927077 0.12070768 -385.10757 0 54900 -385.10757 -385.10757 -0.092582705 -0.089161733 -0.036879516 -0.15170687 -385.10757 0 55000 -385.10757 -385.10757 0.027206054 0.072291388 0.018075561 -0.0087487879 -385.10757 0 55100 -385.10757 -385.10757 -0.00046795286 -0.0056660635 0.004334823 -7.261803e-05 -385.10757 0 55200 -385.10757 -385.10757 -1.7731806e-06 6.5487585e-05 -0.00012392338 5.3116257e-05 -385.10757 0 55300 -385.10757 -385.10757 -9.6909468e-09 -4.5409876e-09 -1.3730896e-08 -1.0800956e-08 -385.10757 0 55378 -385.10757 -385.10757 4.8288276e-09 4.1641038e-09 5.0427025e-09 5.2796766e-09 -385.10757 0 Loop time of 0.69913 on 1 procs for 637 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 = -385.107562548 -385.107571947 -385.107571947 Force two-norm initial, final = 0.0573264 7.18747e-12 Force max component initial, final = 0.0368445 4.06876e-12 Final line search alpha, max atom move = 1 4.06876e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61635 | 0.61635 | 0.61635 | 0.0 | 88.16 Neigh | 0.001714 | 0.001714 | 0.001714 | 0.0 | 0.25 Comm | 0.01895 | 0.01895 | 0.01895 | 0.0 | 2.71 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.09 Other | | 0.06131 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22502 ave 22502 max 22502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22502 Ave neighs/atom = 193.983 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 : 55378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55378 -385.10925 -385.10925 -8.7739251 44.15491 -45.310425 -25.16626 -385.10925 0 55400 -385.10925 -385.10925 4.634424 4.8474355 5.4990527 3.5567837 -385.10925 0 55500 -385.10925 -385.10925 0.040917353 0.07513903 0.035678871 0.011934158 -385.10925 0 55600 -385.10925 -385.10925 -0.020314231 0.041964811 0.013204142 -0.11611165 -385.10925 0 55700 -385.10925 -385.10925 -0.0038576302 -0.015319562 -0.0021584492 0.0059051206 -385.10925 0 55800 -385.10925 -385.10925 0.0089620489 0.0042310113 0.018095543 0.0045595926 -385.10925 0 55900 -385.10925 -385.10925 -2.0189499e-05 -7.3308702e-05 2.3715793e-05 -1.0975589e-05 -385.10925 0 56000 -385.10925 -385.10925 -7.9438076e-09 -2.4952216e-07 3.6808768e-07 -1.4239694e-07 -385.10925 0 56077 -385.10925 -385.10925 -3.4848308e-08 -4.5035239e-08 -3.4763772e-08 -2.4745914e-08 -385.10925 0 Loop time of 0.717706 on 1 procs for 699 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 = -385.109247245 -385.109253139 -385.109253139 Force two-norm initial, final = 0.0528289 5.18213e-11 Force max component initial, final = 0.0349175 3.47029e-11 Final line search alpha, max atom move = 1 3.47029e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63573 | 0.63573 | 0.63573 | 0.0 | 88.58 Neigh | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.12 Comm | 0.019426 | 0.019426 | 0.019426 | 0.0 | 2.71 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.09 Other | | 0.06089 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22502 ave 22502 max 22502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22502 Ave neighs/atom = 193.983 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 : 56077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56077 -385.11065 -385.11065 -5.7751205 45.2381 -44.833087 -17.730375 -385.11065 0 56100 -385.11065 -385.11065 -6.1969792 -7.2383075 -4.1343877 -7.2182422 -385.11065 0 56200 -385.11065 -385.11065 -0.081315065 -0.12192627 -0.045973034 -0.076045885 -385.11065 0 56300 -385.11065 -385.11065 -0.23968127 -0.052263828 -0.61304248 -0.05373749 -385.11065 0 56400 -385.11065 -385.11065 -0.14957114 -0.35997697 -0.069761371 -0.018975072 -385.11065 0 56500 -385.11065 -385.11065 -0.019529311 0.03276848 -0.022928684 -0.06842773 -385.11065 0 56600 -385.11065 -385.11065 0.000323726 0.00082767375 0.0013538484 -0.0012103441 -385.11065 0 56700 -385.11065 -385.11065 -5.7752974e-05 -5.1460031e-05 -0.00013364061 1.1841715e-05 -385.11065 0 56800 -385.11065 -385.11065 -1.9886994e-08 -3.7790911e-06 9.7334873e-06 -6.0140572e-06 -385.11065 0 56867 -385.11065 -385.11065 -2.2536512e-08 -2.2578771e-08 -2.5740674e-08 -1.9290092e-08 -385.11065 0 Loop time of 0.840129 on 1 procs for 790 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 = -385.110647131 -385.110651316 -385.110651316 Force two-norm initial, final = 0.0511458 3.0465e-11 Force max component initial, final = 0.0348614 1.98372e-11 Final line search alpha, max atom move = 1 1.98372e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74381 | 0.74381 | 0.74381 | 0.0 | 88.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02257 | 0.02257 | 0.02257 | 0.0 | 2.69 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.09 Other | | 0.07281 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22502 ave 22502 max 22502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22502 Ave neighs/atom = 193.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56867 -385.11174 -385.11174 -7.0940845 45.044713 -47.225898 -19.101068 -385.11174 0 56900 -385.11174 -385.11174 -0.68037831 -1.6515038 -0.43189083 0.042259698 -385.11174 0 57000 -385.11175 -385.11175 -0.038260651 -0.17031702 0.12001674 -0.064481665 -385.11175 0 57100 -385.11175 -385.11175 -0.00081353938 -0.0040064118 0.015631465 -0.014065671 -385.11175 0 57200 -385.11175 -385.11175 0.010061797 0.0079892777 0.0127011 0.0094950144 -385.11175 0 57300 -385.11175 -385.11175 -1.2102905e-08 -5.7342719e-08 -1.6564685e-07 1.8668085e-07 -385.11175 0 57400 -385.11175 -385.11175 3.8049478e-08 7.2955877e-08 1.4728353e-08 2.6464204e-08 -385.11175 0 57411 -385.11175 -385.11175 -2.3015672e-09 3.3784801e-09 -2.0930458e-09 -8.1901358e-09 -385.11175 0 Loop time of 0.558041 on 1 procs for 544 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 = -385.111740687 -385.111745098 -385.111745098 Force two-norm initial, final = 0.0526245 8.92608e-12 Force max component initial, final = 0.036393 6.31147e-12 Final line search alpha, max atom move = 1 6.31147e-12 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49527 | 0.49527 | 0.49527 | 0.0 | 88.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014982 | 0.014982 | 0.014982 | 0.0 | 2.68 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.09 Other | | 0.04716 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22510 ave 22510 max 22510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22510 Ave neighs/atom = 194.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57411 -385.11251 -385.11251 -3.6454454 45.782696 -45.770261 -10.948771 -385.11251 0 57500 -385.11251 -385.11251 -0.11455622 -0.078635197 -0.22935938 -0.035674076 -385.11251 0 57600 -385.11251 -385.11251 0.19981378 0.35645239 0.27076368 -0.027774717 -385.11251 0 57700 -385.11251 -385.11251 0.024538684 0.05784153 -0.044722996 0.06049752 -385.11251 0 57800 -385.11251 -385.11251 0.016759336 0.03178407 0.0096530078 0.0088409292 -385.11251 0 57866 -385.11251 -385.11251 5.8928248e-05 -0.00012864232 0.00029318594 1.2241127e-05 -385.11251 0 Loop time of 0.495768 on 1 procs for 455 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 = -385.112505346 -385.112509072 -385.112509072 Force two-norm initial, final = 0.0507428 7.78575e-07 Force max component initial, final = 0.0352805 2.25944e-07 Final line search alpha, max atom move = 1 2.25944e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43798 | 0.43798 | 0.43798 | 0.0 | 88.34 Neigh | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.18 Comm | 0.013405 | 0.013405 | 0.013405 | 0.0 | 2.70 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.10 Other | | 0.04294 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22526 ave 22526 max 22526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22526 Ave neighs/atom = 194.19 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 : 57866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57866 -385.11293 -385.11293 -1.255937 45.768426 -45.392852 -4.1433847 -385.11293 0 57900 -385.11293 -385.11293 -0.19305045 -0.017075693 0.60775379 -1.1698295 -385.11293 0 58000 -385.11293 -385.11293 0.096679247 0.069096727 0.26790799 -0.046966975 -385.11293 0 58100 -385.11293 -385.11293 0.0059476389 0.011842511 0.00064117791 0.005359228 -385.11293 0 58200 -385.11293 -385.11293 0.0034193943 0.0046471626 0.0049727166 0.00063830386 -385.11293 0 58300 -385.11293 -385.11293 -0.00014030927 -9.0793429e-05 -0.00010372588 -0.0002264085 -385.11293 0 58400 -385.11293 -385.11293 7.3388787e-07 8.0102068e-07 8.3096172e-07 5.6968121e-07 -385.11293 0 58500 -385.11293 -385.11293 -1.1226884e-07 -1.1935922e-07 -1.0064033e-07 -1.1680698e-07 -385.11293 0 58528 -385.11293 -385.11293 3.7508069e-08 4.0536617e-08 3.4637612e-08 3.7349979e-08 -385.11293 0 Loop time of 0.759254 on 1 procs for 662 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 = -385.112929543 -385.112932227 -385.112932227 Force two-norm initial, final = 0.0498246 5.13416e-11 Force max component initial, final = 0.0352693 3.12357e-11 Final line search alpha, max atom move = 1 3.12357e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66974 | 0.66974 | 0.66974 | 0.0 | 88.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020739 | 0.020739 | 0.020739 | 0.0 | 2.73 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.10 Other | | 0.06789 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22526 ave 22526 max 22526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22526 Ave neighs/atom = 194.19 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 : 58528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58528 -385.11299 -385.11299 -0.66819058 45.356453 -45.769342 -1.5916825 -385.11299 0 58600 -385.11299 -385.11299 -0.14373083 -0.11056294 -0.13387595 -0.18675359 -385.11299 0 58700 -385.11299 -385.11299 -0.0064779046 -0.040446166 -0.0011732191 0.022185671 -385.11299 0 58800 -385.11299 -385.11299 -0.00030788666 -0.00018531496 -0.00030049055 -0.00043785448 -385.11299 0 58876 -385.11299 -385.11299 -7.2737392e-05 -0.00013728686 -7.9055153e-05 -1.870164e-06 -385.11299 0 Loop time of 0.354776 on 1 procs for 348 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 = -385.112990579 -385.112993184 -385.112993184 Force two-norm initial, final = 0.0497146 1.22548e-07 Force max component initial, final = 0.0352699 1.05787e-07 Final line search alpha, max atom move = 1 1.05787e-07 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.314 | 0.314 | 0.314 | 0.0 | 88.51 Neigh | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.24 Comm | 0.0096474 | 0.0096474 | 0.0096474 | 0.0 | 2.72 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.09 Other | | 0.0299 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22526 ave 22526 max 22526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22526 Ave neighs/atom = 194.19 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 : 58876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58876 -385.11281 -385.11281 0.90950392 -43.604468 43.778475 2.554505 -385.11281 0 58900 -385.11282 -385.11282 0.66459793 1.5058303 0.45101291 0.036950545 -385.11282 0 59000 -385.11282 -385.11282 -0.090703638 -0.04636137 -0.14631587 -0.079433676 -385.11282 0 59100 -385.11282 -385.11282 -0.048519417 -0.05741075 -0.045301865 -0.042845636 -385.11282 0 59200 -385.11282 -385.11282 -0.029825792 0.0079047828 -0.007956947 -0.089425213 -385.11282 0 59258 -385.11282 -385.11282 -0.0016375196 0.036363721 -0.029327658 -0.011948622 -385.11282 0 Loop time of 0.409479 on 1 procs for 382 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 = -385.112812502 -385.112815474 -385.112815474 Force two-norm initial, final = 0.0477668 3.85076e-05 Force max component initial, final = 0.0337357 2.80236e-05 Final line search alpha, max atom move = 1 2.80236e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36097 | 0.36097 | 0.36097 | 0.0 | 88.15 Neigh | 0.0013843 | 0.0013843 | 0.0013843 | 0.0 | 0.34 Comm | 0.01114 | 0.01114 | 0.01114 | 0.0 | 2.72 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.09 Other | | 0.03555 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22526 ave 22526 max 22526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22526 Ave neighs/atom = 194.19 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 : 59258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59258 -385.11228 -385.11228 2.1803189 -43.806338 43.431622 6.9156732 -385.11228 0 59300 -385.11228 -385.11228 -0.20631892 -0.19446646 -0.19607243 -0.22841786 -385.11228 0 59400 -385.11228 -385.11228 -0.029963303 0.050780822 -0.071077446 -0.069593287 -385.11228 0 59500 -385.11228 -385.11228 0.002260487 0.001818871 0.0037229649 0.0012396252 -385.11228 0 59600 -385.11228 -385.11228 1.9884268e-05 -7.4690255e-06 1.3982683e-05 5.3139147e-05 -385.11228 0 59686 -385.11228 -385.11228 -1.9856107e-08 -1.107053e-07 -4.9299784e-08 1.0043676e-07 -385.11228 0 Loop time of 0.446634 on 1 procs for 428 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 = -385.112277984 -385.112280409 -385.112280409 Force two-norm initial, final = 0.0478897 1.22058e-10 Force max component initial, final = 0.0337573 8.5315e-11 Final line search alpha, max atom move = 1 8.5315e-11 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39587 | 0.39587 | 0.39587 | 0.0 | 88.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011899 | 0.011899 | 0.011899 | 0.0 | 2.66 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.10 Other | | 0.03836 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22526 ave 22526 max 22526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22526 Ave neighs/atom = 194.19 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 : 59686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59686 -385.11141 -385.11141 3.2359578 -43.386711 42.88111 10.213474 -385.11141 0 59700 -385.11141 -385.11141 0.41093236 -1.4714567 -0.96776048 3.6720142 -385.11141 0 59800 -385.11141 -385.11141 -0.0045881196 -7.4932841e-05 -0.051937808 0.038248382 -385.11141 0 59900 -385.11141 -385.11141 0.0021382777 0.019543815 -0.031004351 0.017875369 -385.11141 0 60000 -385.11141 -385.11141 0.0028810958 0.0011041663 0.004114881 0.0034242402 -385.11141 0 60100 -385.11141 -385.11141 -0.00013552587 -0.000125129 -0.00014684425 -0.00013460436 -385.11141 0 60200 -385.11141 -385.11141 -1.0815361e-09 3.9146139e-08 -4.6193641e-08 3.8028935e-09 -385.11141 0 60260 -385.11141 -385.11141 -8.4122707e-09 -9.5440456e-09 -8.7645455e-09 -6.9282211e-09 -385.11141 0 Loop time of 0.613223 on 1 procs for 574 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.111405173 -385.111408094 -385.111408094 Force two-norm initial, final = 0.0477859 1.3779e-11 Force max component initial, final = 0.033434 7.35515e-12 Final line search alpha, max atom move = 1 7.35515e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54106 | 0.54106 | 0.54106 | 0.0 | 88.23 Neigh | 0.0018864 | 0.0018864 | 0.0018864 | 0.0 | 0.31 Comm | 0.016594 | 0.016594 | 0.016594 | 0.0 | 2.71 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.09 Other | | 0.053 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22526 ave 22526 max 22526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22526 Ave neighs/atom = 194.19 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 : 60260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60260 -385.11021 -385.11021 6.5030923 -43.259125 44.432945 18.335456 -385.11021 0 60300 -385.11021 -385.11021 -1.9252177 -1.8342428 -2.9646901 -0.9767202 -385.11021 0 60400 -385.11021 -385.11021 -0.081551632 -0.13346756 -0.059069644 -0.052117689 -385.11021 0 60500 -385.11021 -385.11021 0.050149151 0.0056854948 0.015326972 0.12943499 -385.11021 0 60600 -385.11021 -385.11021 0.01123687 0.02850785 -0.028289044 0.033491803 -385.11021 0 60700 -385.11021 -385.11021 -8.3597962e-05 -0.0014231983 0.00064735275 0.00052505168 -385.11021 0 60800 -385.11021 -385.11021 -1.8404666e-08 -2.7502627e-09 -1.7820562e-08 -3.4643174e-08 -385.11021 0 60900 -385.11021 -385.11021 -4.6868027e-10 -2.1078724e-10 1.5986178e-09 -2.7938714e-09 -385.11021 0 60911 -385.11021 -385.11021 3.9491563e-09 7.2388634e-09 -2.0251233e-09 6.6337287e-09 -385.11021 0 Loop time of 0.678261 on 1 procs for 651 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 = -385.110210311 -385.110214949 -385.110214949 Force two-norm initial, final = 0.0501369 7.91206e-12 Force max component initial, final = 0.0342404 5.5787e-12 Final line search alpha, max atom move = 1 5.5787e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60159 | 0.60159 | 0.60159 | 0.0 | 88.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018078 | 0.018078 | 0.018078 | 0.0 | 2.67 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.10 Other | | 0.05779 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22526 ave 22526 max 22526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22526 Ave neighs/atom = 194.19 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 : 60911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60911 -385.10871 -385.10871 5.8122397 -43.975092 43.307803 18.104008 -385.10871 0 61000 -385.10871 -385.10871 -0.12521987 -0.1443078 -0.62397859 0.39262679 -385.10871 0 61100 -385.10871 -385.10871 -0.16975904 -0.11093165 -0.27412628 -0.12421921 -385.10871 0 61200 -385.10871 -385.10871 -0.0069283399 -0.0084489153 -0.0077667814 -0.0045693231 -385.10871 0 61300 -385.10871 -385.10871 -0.0014334783 -0.0017579197 -0.00085114839 -0.001691367 -385.10871 0 61400 -385.10871 -385.10871 -1.9060767e-06 -2.5215644e-06 -2.1979229e-06 -9.9874282e-07 -385.10871 0 61500 -385.10871 -385.10871 -4.5926201e-09 5.5975552e-09 -2.0709009e-08 1.3335938e-09 -385.10871 0 61505 -385.10871 -385.10871 1.4743506e-08 1.1600135e-08 1.4680384e-08 1.7949998e-08 -385.10871 0 Loop time of 0.759989 on 1 procs for 594 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 = -385.108710447 -385.108714707 -385.108714707 Force two-norm initial, final = 0.049821 2.14368e-11 Force max component initial, final = 0.0338878 1.38324e-11 Final line search alpha, max atom move = 1 1.38324e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6659 | 0.6659 | 0.6659 | 0.0 | 87.62 Neigh | 0.0013409 | 0.0013409 | 0.0013409 | 0.0 | 0.18 Comm | 0.017943 | 0.017943 | 0.017943 | 0.0 | 2.36 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.08 Other | | 0.0741 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22518 ave 22518 max 22518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22518 Ave neighs/atom = 194.121 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 : 61505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61505 -385.10693 -385.10693 5.4092817 -44.501697 42.24342 18.486122 -385.10693 0 61600 -385.10693 -385.10693 -0.13581246 0.23507694 -0.015240012 -0.62727431 -385.10693 0 61700 -385.10693 -385.10693 -0.010385154 0.021719527 0.048116061 -0.10099105 -385.10693 0 61800 -385.10693 -385.10693 -0.044805004 -0.012353079 -0.03281601 -0.089245923 -385.10693 0 61900 -385.10693 -385.10693 -0.00052651891 -0.00026223659 -0.00056418324 -0.0007531369 -385.10693 0 62000 -385.10693 -385.10693 -6.3827629e-06 5.1418458e-06 2.9917071e-06 -2.7281841e-05 -385.10693 0 62012 -385.10693 -385.10693 -3.4747004e-08 -4.2927182e-08 2.3424333e-07 -2.9555716e-07 -385.10693 0 Loop time of 0.518194 on 1 procs for 507 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 = -385.106928715 -385.1069332 -385.1069332 Force two-norm initial, final = 0.0496709 1.91428e-09 Force max component initial, final = 0.0342939 3.96328e-10 Final line search alpha, max atom move = 1 3.96328e-10 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46034 | 0.46034 | 0.46034 | 0.0 | 88.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013898 | 0.013898 | 0.013898 | 0.0 | 2.68 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.09 Other | | 0.0434 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22510 ave 22510 max 22510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22510 Ave neighs/atom = 194.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62012 -385.10488 -385.10488 9.0278033 -44.052135 43.930757 27.204788 -385.10488 0 62100 -385.10489 -385.10489 -0.067486337 0.60287662 -0.045970167 -0.75936546 -385.10489 0 62200 -385.10489 -385.10489 0.025067862 -0.0021163018 -0.036899944 0.11421983 -385.10489 0 62300 -385.10489 -385.10489 0.0030176956 0.0059139673 -0.00072645084 0.0038655703 -385.10489 0 62400 -385.10489 -385.10489 4.2476382e-05 -0.0033844712 0.0033798153 0.00013208505 -385.10489 0 Loop time of 0.392149 on 1 procs for 388 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 = -385.104882235 -385.104888995 -385.104888995 Force two-norm initial, final = 0.0528688 3.71537e-06 Force max component initial, final = 0.0339477 2.60834e-06 Final line search alpha, max atom move = 1 2.60834e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34724 | 0.34724 | 0.34724 | 0.0 | 88.55 Neigh | 0.001338 | 0.001338 | 0.001338 | 0.0 | 0.34 Comm | 0.010524 | 0.010524 | 0.010524 | 0.0 | 2.68 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.09 Other | | 0.03263 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22510 ave 22510 max 22510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22510 Ave neighs/atom = 194.052 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 : 62400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62400 -385.10259 -385.10259 10.272183 -43.611592 43.866633 30.561508 -385.10259 0 62500 -385.1026 -385.1026 0.0016817256 0.03967639 -0.59902029 0.56438907 -385.1026 0 62600 -385.1026 -385.1026 -0.079229232 -0.44172859 -0.049870509 0.25391141 -385.1026 0 62700 -385.1026 -385.1026 -0.087835436 -0.14349857 -0.090621331 -0.029386407 -385.1026 0 62800 -385.1026 -385.1026 -0.009275633 -0.023036063 0.017879505 -0.02267034 -385.1026 0 62900 -385.1026 -385.1026 -0.00065328966 -0.0022295982 -5.3382449e-05 0.00032311162 -385.1026 0 63000 -385.1026 -385.1026 3.4116403e-05 -2.4318755e-05 -4.2733609e-05 0.00016940157 -385.1026 0 63100 -385.1026 -385.1026 4.8650459e-06 4.8830994e-06 5.5618604e-06 4.1501781e-06 -385.1026 0 63200 -385.1026 -385.1026 1.1235749e-08 1.6318014e-08 9.6517162e-09 7.7375181e-09 -385.1026 0 63212 -385.1026 -385.1026 -1.4933212e-09 -2.6446725e-09 -6.0912266e-09 4.2559355e-09 -385.1026 0 Loop time of 0.8443 on 1 procs for 812 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 = -385.102586643 -385.102595167 -385.102595167 Force two-norm initial, final = 0.0538291 7.43967e-12 Force max component initial, final = 0.033805 4.69392e-12 Final line search alpha, max atom move = 1 4.69392e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74823 | 0.74823 | 0.74823 | 0.0 | 88.62 Neigh | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.10 Comm | 0.022524 | 0.022524 | 0.022524 | 0.0 | 2.67 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.09 Other | | 0.07174 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22510 ave 22510 max 22510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22510 Ave neighs/atom = 194.052 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 : 63212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63212 -385.10007 -385.10007 8.5392203 -43.728021 41.586386 27.759295 -385.10007 0 63300 -385.10008 -385.10008 0.3513611 0.091159695 0.26977388 0.69314971 -385.10008 0 63400 -385.10008 -385.10008 0.03475025 -0.020846025 -0.016759034 0.14185581 -385.10008 0 63500 -385.10008 -385.10008 0.036270489 -0.0022167261 0.046061472 0.06496672 -385.10008 0 63600 -385.10008 -385.10008 0.0046795832 0.006280049 0.0025046322 0.0052540686 -385.10008 0 63645 -385.10008 -385.10008 -0.022190772 -0.0251127 -0.018769221 -0.022690393 -385.10008 0 Loop time of 0.42696 on 1 procs for 433 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 = -385.100068366 -385.1000756 -385.1000756 Force two-norm initial, final = 0.0517609 3.00115e-05 Force max component initial, final = 0.0336986 1.93542e-05 Final line search alpha, max atom move = 1 1.93542e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37838 | 0.37838 | 0.37838 | 0.0 | 88.62 Neigh | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.26 Comm | 0.011321 | 0.011321 | 0.011321 | 0.0 | 2.65 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.10 Other | | 0.03567 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22510 ave 22510 max 22510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22510 Ave neighs/atom = 194.052 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 : 63645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63645 -385.09734 -385.09734 9.8042758 -43.443987 41.412562 31.444252 -385.09734 0 63700 -385.09735 -385.09735 -0.39443538 1.8186647 -2.5423408 -0.45963006 -385.09735 0 63800 -385.09735 -385.09735 0.02803745 -0.010519239 0.05569617 0.03893542 -385.09735 0 63900 -385.09735 -385.09735 -0.00019867026 4.1419444e-05 -0.00052635994 -0.00011107028 -385.09735 0 63953 -385.09735 -385.09735 3.3885598e-05 9.3629275e-07 2.172116e-05 7.8999342e-05 -385.09735 0 Loop time of 0.308316 on 1 procs for 308 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 = -385.097344144 -385.097352612 -385.097352612 Force two-norm initial, final = 0.0529185 9.01543e-08 Force max component initial, final = 0.0334801 6.08801e-08 Final line search alpha, max atom move = 1 6.08801e-08 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2734 | 0.2734 | 0.2734 | 0.0 | 88.67 Neigh | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.28 Comm | 0.0082741 | 0.0082741 | 0.0082741 | 0.0 | 2.68 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.09 Other | | 0.02544 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22510 ave 22510 max 22510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22510 Ave neighs/atom = 194.052 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 : 63953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63953 -385.09443 -385.09443 12.64946 -42.507731 42.637289 37.818821 -385.09443 0 64000 -385.09444 -385.09444 -0.40689131 -1.0355605 -0.55848288 0.37336947 -385.09444 0 64100 -385.09444 -385.09444 -0.18976979 -0.29009984 -0.28033372 0.001124172 -385.09444 0 64200 -385.09444 -385.09444 -0.054358841 -0.04135948 -0.02340335 -0.098313695 -385.09444 0 64300 -385.09444 -385.09444 -0.070955581 -0.10709812 -0.020940986 -0.08482764 -385.09444 0 64400 -385.09444 -385.09444 -0.00019886528 -0.00017067511 -0.00026804651 -0.00015787422 -385.09444 0 64410 -385.09444 -385.09444 -8.8812981e-05 -8.9797054e-06 -4.9897078e-05 -0.00020756216 -385.09444 0 Loop time of 0.459111 on 1 procs for 457 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 = -385.094432063 -385.094443142 -385.094443142 Force two-norm initial, final = 0.0557671 2.03457e-07 Force max component initial, final = 0.0328588 1.59957e-07 Final line search alpha, max atom move = 1 1.59957e-07 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40589 | 0.40589 | 0.40589 | 0.0 | 88.41 Neigh | 0.0022371 | 0.0022371 | 0.0022371 | 0.0 | 0.49 Comm | 0.012391 | 0.012391 | 0.012391 | 0.0 | 2.70 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.09 Other | | 0.03806 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22510 ave 22510 max 22510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22510 Ave neighs/atom = 194.052 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 : 64410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64410 -385.09135 -385.09135 14.035164 -41.252679 42.520877 40.837295 -385.09135 0 64500 -385.09136 -385.09136 -0.26818962 -0.18951141 -0.37127662 -0.24378083 -385.09136 0 64600 -385.09136 -385.09136 0.22226023 -0.013082174 0.44319541 0.23666745 -385.09136 0 64700 -385.09136 -385.09136 -0.078917348 -0.1204713 -0.028597492 -0.087683256 -385.09136 0 64800 -385.09136 -385.09136 -0.001750366 0.0011872926 -0.0026971162 -0.0037412744 -385.09136 0 64900 -385.09136 -385.09136 6.3946344e-06 1.6262063e-05 3.2045405e-05 -2.9123565e-05 -385.09136 0 65000 -385.09136 -385.09136 4.0401502e-09 -1.0259466e-08 2.1275076e-08 1.1048404e-09 -385.09136 0 65041 -385.09136 -385.09136 7.2836927e-09 6.2148108e-09 3.6892012e-09 1.1947066e-08 -385.09136 0 Loop time of 0.640787 on 1 procs for 631 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 = -385.091352036 -385.091364654 -385.091364654 Force two-norm initial, final = 0.0565796 2.23232e-11 Force max component initial, final = 0.0327695 9.20711e-12 Final line search alpha, max atom move = 1 9.20711e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56681 | 0.56681 | 0.56681 | 0.0 | 88.46 Neigh | 0.0026062 | 0.0026062 | 0.0026062 | 0.0 | 0.41 Comm | 0.017113 | 0.017113 | 0.017113 | 0.0 | 2.67 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.09 Other | | 0.05355 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22510 ave 22510 max 22510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22510 Ave neighs/atom = 194.052 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 : 65041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65041 -385.08812 -385.08812 13.527001 -40.565314 40.786719 40.359598 -385.08812 0 65100 -385.08814 -385.08814 -1.489103 -1.7739212 -1.6935843 -0.99980341 -385.08814 0 65200 -385.08814 -385.08814 -0.18581129 -0.14845856 0.11012071 -0.51909604 -385.08814 0 65300 -385.08814 -385.08814 -0.21914793 -0.16792983 -0.096063037 -0.39345092 -385.08814 0 65400 -385.08814 -385.08814 0.044060906 0.10805583 -0.12884768 0.15297457 -385.08814 0 65445 -385.08814 -385.08814 0.0078119641 0.014353508 0.033230303 -0.024147919 -385.08814 0 Loop time of 0.427633 on 1 procs for 404 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 = -385.088124803 -385.088137857 -385.088137857 Force two-norm initial, final = 0.0552759 3.44786e-05 Force max component initial, final = 0.0314335 2.56093e-05 Final line search alpha, max atom move = 1 2.56093e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37577 | 0.37577 | 0.37577 | 0.0 | 87.87 Neigh | 0.0036039 | 0.0036039 | 0.0036039 | 0.0 | 0.84 Comm | 0.011584 | 0.011584 | 0.011584 | 0.0 | 2.71 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.10 Other | | 0.03618 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22510 ave 22510 max 22510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22510 Ave neighs/atom = 194.052 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 : 65445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65445 -385.08477 -385.08477 13.382701 -39.555619 39.603862 40.099859 -385.08477 0 65500 -385.08478 -385.08478 -0.24916822 0.14218178 -0.41093367 -0.47875278 -385.08478 0 65600 -385.08478 -385.08478 0.24792254 0.35802273 0.45772976 -0.071984866 -385.08478 0 65685 -385.08478 -385.08478 0.053860953 0.081734827 0.023681069 0.056166963 -385.08478 0 Loop time of 0.250342 on 1 procs for 240 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 = -385.084769738 -385.084781995 -385.084781995 Force two-norm initial, final = 0.0541704 7.89421e-05 Force max component initial, final = 0.0309047 6.29967e-05 Final line search alpha, max atom move = 1 6.29967e-05 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22044 | 0.22044 | 0.22044 | 0.0 | 88.05 Neigh | 0.00172 | 0.00172 | 0.00172 | 0.0 | 0.69 Comm | 0.0067487 | 0.0067487 | 0.0067487 | 0.0 | 2.70 Output | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.02 Modify | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.10 Other | | 0.02115 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22510 ave 22510 max 22510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22510 Ave neighs/atom = 194.052 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 : 65685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65685 -385.0813 -385.0813 15.021451 -38.368509 39.64073 43.792132 -385.0813 0 65700 -385.08131 -385.08131 -5.5447345 -5.4873267 6.5035694 -17.650446 -385.08131 0 65800 -385.08132 -385.08132 -0.50418384 -0.37808678 -0.75800838 -0.37645635 -385.08132 0 65900 -385.08132 -385.08132 -0.024306812 -0.0011370426 0.026632771 -0.098416164 -385.08132 0 66000 -385.08132 -385.08132 -0.0038088234 -0.0017622123 -0.0030227353 -0.0066415227 -385.08132 0 66100 -385.08132 -385.08132 -6.5006368e-05 -9.4765128e-05 -2.1984332e-05 -7.8269643e-05 -385.08132 0 66200 -385.08132 -385.08132 -2.5151147e-07 -7.5363315e-07 -2.8470641e-09 1.9458151e-09 -385.08132 0 66240 -385.08132 -385.08132 -4.4924894e-08 -4.995328e-08 -1.4767264e-08 -7.0054139e-08 -385.08132 0 Loop time of 0.599491 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 = -385.081301629 -385.081315608 -385.081315608 Force two-norm initial, final = 0.0555768 8.39633e-11 Force max component initial, final = 0.0337508 5.39902e-11 Final line search alpha, max atom move = 1 5.39902e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52875 | 0.52875 | 0.52875 | 0.0 | 88.20 Neigh | 0.0017688 | 0.0017688 | 0.0017688 | 0.0 | 0.30 Comm | 0.016274 | 0.016274 | 0.016274 | 0.0 | 2.71 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.10 Other | | 0.05199 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66240 -385.07774 -385.07774 16.081781 -36.847353 39.261865 45.830831 -385.07774 0 66300 -385.07775 -385.07775 3.0040098 1.5246031 5.2986701 2.1887563 -385.07775 0 66400 -385.07775 -385.07775 0.084762126 0.041966546 0.21145959 0.00086024353 -385.07775 0 66500 -385.07775 -385.07775 0.033693769 0.065762444 0.038381245 -0.0030623809 -385.07775 0 66600 -385.07775 -385.07775 -6.2186966e-05 -0.00096965435 0.0012814169 -0.00049832348 -385.07775 0 66685 -385.07775 -385.07775 2.2655592e-06 7.3208595e-06 6.2677834e-06 -6.7919654e-06 -385.07775 0 Loop time of 0.514987 on 1 procs for 445 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 = -385.077738702 -385.077754388 -385.077754388 Force two-norm initial, final = 0.0559194 1.93136e-08 Force max component initial, final = 0.0353226 5.6427e-09 Final line search alpha, max atom move = 1 5.6427e-09 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45092 | 0.45092 | 0.45092 | 0.0 | 87.56 Neigh | 0.0032747 | 0.0032747 | 0.0032747 | 0.0 | 0.64 Comm | 0.014183 | 0.014183 | 0.014183 | 0.0 | 2.75 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.09 Other | | 0.04605 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66685 -385.0741 -385.0741 15.762578 -35.231886 37.808671 44.710949 -385.0741 0 66700 -385.07411 -385.07411 -0.72711676 -6.8582649 1.8967175 2.7801972 -385.07411 0 66800 -385.07411 -385.07411 0.15839246 0.18942202 0.14358484 0.14217051 -385.07411 0 66900 -385.07411 -385.07411 0.057263021 0.10095041 0.040421699 0.030416956 -385.07411 0 67000 -385.07411 -385.07411 0.0015969361 0.0015911692 0.0026818101 0.00051782898 -385.07411 0 67100 -385.07411 -385.07411 0.00022459885 0.00021928249 0.00021645295 0.00023806112 -385.07411 0 67200 -385.07411 -385.07411 2.4320884e-09 -3.0827417e-08 -1.7367719e-08 5.5491401e-08 -385.07411 0 67257 -385.07411 -385.07411 2.0048108e-09 6.7220199e-09 -7.273834e-09 6.5662465e-09 -385.07411 0 Loop time of 0.612983 on 1 procs for 572 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 = -385.074099992 -385.074114927 -385.074114927 Force two-norm initial, final = 0.0540634 9.21389e-12 Force max component initial, final = 0.0344601 5.60608e-12 Final line search alpha, max atom move = 1 5.60608e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54102 | 0.54102 | 0.54102 | 0.0 | 88.26 Neigh | 0.001353 | 0.001353 | 0.001353 | 0.0 | 0.22 Comm | 0.016655 | 0.016655 | 0.016655 | 0.0 | 2.72 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.09 Other | | 0.05327 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 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 : 67257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67257 -385.0704 -385.0704 16.944386 -33.077335 37.45006 46.460432 -385.0704 0 67300 -385.07041 -385.07041 0.062973123 0.75883528 0.045552908 -0.61546882 -385.07041 0 67400 -385.07041 -385.07041 -0.060958168 -0.094397062 -0.01543813 -0.073039313 -385.07041 0 67500 -385.07041 -385.07041 -0.048699722 -0.0043830386 -0.049432521 -0.092283605 -385.07041 0 67600 -385.07041 -385.07041 -0.016555763 -0.036227759 0.0069783921 -0.020417923 -385.07041 0 67700 -385.07041 -385.07041 0.00013221021 0.00080522277 0.00032367593 -0.00073226808 -385.07041 0 67763 -385.07041 -385.07041 -3.9066157e-08 6.1843317e-07 -6.8923332e-07 -4.639833e-08 -385.07041 0 Loop time of 0.53026 on 1 procs for 506 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 = -385.070399021 -385.070414436 -385.070414436 Force two-norm initial, final = 0.0540732 3.86461e-09 Force max component initial, final = 0.0358091 8.26679e-10 Final line search alpha, max atom move = 1 8.26679e-10 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46757 | 0.46757 | 0.46757 | 0.0 | 88.18 Neigh | 0.0022588 | 0.0022588 | 0.0022588 | 0.0 | 0.43 Comm | 0.014579 | 0.014579 | 0.014579 | 0.0 | 2.75 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.10 Other | | 0.04524 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 67763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67763 -385.06665 -385.06665 18.297578 -31.146037 37.198025 48.840747 -385.06665 0 67800 -385.06667 -385.06667 5.056943 11.466912 -3.5750802 7.2789968 -385.06667 0 67900 -385.06667 -385.06667 0.0072416648 0.05974645 0.0078563748 -0.04587783 -385.06667 0 68000 -385.06667 -385.06667 -0.014637897 0.031228012 -0.039095268 -0.036046435 -385.06667 0 68100 -385.06667 -385.06667 -7.06567e-05 -0.00027986539 0.00070289329 -0.000634998 -385.06667 0 68200 -385.06667 -385.06667 2.1261142e-08 -7.6058601e-07 -1.3759211e-06 2.2002906e-06 -385.06667 0 68247 -385.06667 -385.06667 -2.6106223e-08 -9.72142e-09 -1.8842835e-08 -4.9754413e-08 -385.06667 0 Loop time of 0.505977 on 1 procs for 484 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 = -385.06665089 -385.066667367 -385.066667367 Force two-norm initial, final = 0.0546986 4.39331e-11 Force max component initial, final = 0.0376445 3.83482e-11 Final line search alpha, max atom move = 1 3.83482e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44512 | 0.44512 | 0.44512 | 0.0 | 87.97 Neigh | 0.0033195 | 0.0033195 | 0.0033195 | 0.0 | 0.66 Comm | 0.013767 | 0.013767 | 0.013767 | 0.0 | 2.72 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.09 Other | | 0.04321 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68247 -385.06287 -385.06287 19.312589 -28.901528 36.583966 50.25533 -385.06287 0 68300 -385.06289 -385.06289 1.179585 0.51650901 0.38006853 2.6421775 -385.06289 0 68400 -385.06289 -385.06289 -0.050383613 -0.085515589 -0.079157611 0.013522362 -385.06289 0 68500 -385.06289 -385.06289 -0.17283859 -0.19174435 -0.11585482 -0.21091661 -385.06289 0 68600 -385.06289 -385.06289 0.002736112 0.048377868 -0.093977315 0.053807783 -385.06289 0 68700 -385.06289 -385.06289 -5.9786524e-05 -0.00077467148 0.00047935093 0.00011596098 -385.06289 0 68800 -385.06289 -385.06289 -1.8609787e-06 -2.8598123e-06 -7.2945995e-07 -1.9936638e-06 -385.06289 0 68873 -385.06289 -385.06289 -1.0734357e-08 1.539868e-08 -2.2441068e-08 -2.5160684e-08 -385.06289 0 Loop time of 0.686129 on 1 procs for 626 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 = -385.062870208 -385.062887728 -385.062887728 Force two-norm initial, final = 0.0545621 2.95051e-11 Force max component initial, final = 0.0387355 1.9393e-11 Final line search alpha, max atom move = 1 1.9393e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60246 | 0.60246 | 0.60246 | 0.0 | 87.81 Neigh | 0.003042 | 0.003042 | 0.003042 | 0.0 | 0.44 Comm | 0.019023 | 0.019023 | 0.019023 | 0.0 | 2.77 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.10 Other | | 0.06084 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 68873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68873 -385.05907 -385.05907 19.400762 -26.784442 35.560369 49.42636 -385.05907 0 68900 -385.05909 -385.05909 0.32672753 -0.30488113 0.52467189 0.76039182 -385.05909 0 69000 -385.05909 -385.05909 0.02913801 0.06657082 0.12076943 -0.09992622 -385.05909 0 69100 -385.05909 -385.05909 0.023433728 0.021145145 0.035936804 0.013219234 -385.05909 0 69200 -385.05909 -385.05909 0.00035088295 -0.0046689149 0.010942694 -0.0052211303 -385.05909 0 69300 -385.05909 -385.05909 1.029156e-05 -4.7559912e-05 -3.3874047e-05 0.00011230864 -385.05909 0 69400 -385.05909 -385.05909 -9.5939553e-09 -1.6223884e-08 1.4115851e-08 -2.6673833e-08 -385.05909 0 69484 -385.05909 -385.05909 3.2589765e-08 5.820889e-08 -4.0406181e-08 7.9966586e-08 -385.05909 0 Loop time of 0.669252 on 1 procs for 611 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 = -385.05907141 -385.05908888 -385.05908888 Force two-norm initial, final = 0.0530063 8.31806e-11 Force max component initial, final = 0.0380974 6.16367e-11 Final line search alpha, max atom move = 1 6.16367e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58796 | 0.58796 | 0.58796 | 0.0 | 87.85 Neigh | 0.0025969 | 0.0025969 | 0.0025969 | 0.0 | 0.39 Comm | 0.01842 | 0.01842 | 0.01842 | 0.0 | 2.75 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.10 Other | | 0.05949 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 69484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69484 -385.05527 -385.05527 20.294584 -24.05576 34.853757 50.085754 -385.05527 0 69500 -385.05528 -385.05528 -0.14824517 4.4710809 -1.6146838 -3.3011325 -385.05528 0 69600 -385.05528 -385.05528 1.2278917 1.3841143 0.84096062 1.4586002 -385.05528 0 69700 -385.05528 -385.05528 -0.014806867 -0.015804368 -0.0083112716 -0.020304963 -385.05528 0 69800 -385.05528 -385.05528 0.0020990178 0.002195085 0.014347711 -0.010245743 -385.05528 0 69900 -385.05528 -385.05528 -0.00042161263 -0.00058572628 -0.00032452947 -0.00035458213 -385.05528 0 70000 -385.05528 -385.05528 2.4181546e-07 1.8319291e-06 6.4249708e-07 -1.7489798e-06 -385.05528 0 70089 -385.05528 -385.05528 -3.6065819e-11 2.8700272e-09 2.217326e-09 -5.1955507e-09 -385.05528 0 Loop time of 0.66365 on 1 procs for 605 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 = -385.055266601 -385.055283624 -385.055283624 Force two-norm initial, final = 0.0523284 5.03658e-12 Force max component initial, final = 0.0386065 4.00472e-12 Final line search alpha, max atom move = 1 4.00472e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58357 | 0.58357 | 0.58357 | 0.0 | 87.93 Neigh | 0.0017688 | 0.0017688 | 0.0017688 | 0.0 | 0.27 Comm | 0.018227 | 0.018227 | 0.018227 | 0.0 | 2.75 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.10 Other | | 0.0592 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 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 : 70089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70089 -385.05147 -385.05147 21.219168 -21.479224 34.180354 50.956374 -385.05147 0 70100 -385.05148 -385.05148 -1.2885394 -3.3081225 -1.2656072 0.70811139 -385.05148 0 70200 -385.05148 -385.05148 -1.321772 -2.5354875 -3.2845391 1.8547106 -385.05148 0 70300 -385.05148 -385.05148 0.0015501389 0.05991347 0.0083013707 -0.063564424 -385.05148 0 70400 -385.05148 -385.05148 0.010869874 -0.013403315 -0.0083174261 0.054330364 -385.05148 0 70500 -385.05148 -385.05148 1.3558622e-05 0.00014903364 -0.00016040375 5.2045975e-05 -385.05148 0 70600 -385.05148 -385.05148 1.529052e-09 -9.4497919e-10 5.3235921e-09 2.085431e-10 -385.05148 0 70667 -385.05148 -385.05148 -1.023933e-09 -1.5797351e-09 -1.6191818e-09 1.2711794e-10 -385.05148 0 Loop time of 0.605863 on 1 procs for 578 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 = -385.051466743 -385.051483846 -385.051483846 Force two-norm initial, final = 0.0519481 2.20878e-12 Force max component initial, final = 0.0392784 1.2481e-12 Final line search alpha, max atom move = 1 1.2481e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5335 | 0.5335 | 0.5335 | 0.0 | 88.06 Neigh | 0.0021887 | 0.0021887 | 0.0021887 | 0.0 | 0.36 Comm | 0.016622 | 0.016622 | 0.016622 | 0.0 | 2.74 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.10 Other | | 0.05284 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 70667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70667 -385.04768 -385.04768 21.655358 -18.834686 33.165496 50.635263 -385.04768 0 70700 -385.0477 -385.0477 -0.53076887 0.084134743 0.28438825 -1.9608296 -385.0477 0 70800 -385.0477 -385.0477 -0.12057118 -0.10918841 -0.58240876 0.32988364 -385.0477 0 70900 -385.0477 -385.0477 -0.056635272 0.032382784 -0.073894021 -0.12839458 -385.0477 0 71000 -385.0477 -385.0477 -0.0048961825 -0.031020479 0.0074631478 0.0088687839 -385.0477 0 71100 -385.0477 -385.0477 -0.0040083802 -0.004000801 -0.0045526256 -0.0034717138 -385.0477 0 71200 -385.0477 -385.0477 9.1922177e-06 1.0920034e-05 9.6272471e-06 7.0293724e-06 -385.0477 0 71300 -385.0477 -385.0477 -1.8876842e-07 -1.336746e-07 -1.3540341e-07 -2.9722725e-07 -385.0477 0 71346 -385.0477 -385.0477 5.4011173e-10 6.2176745e-09 1.5240052e-09 -6.1213446e-09 -385.0477 0 Loop time of 0.691718 on 1 procs for 679 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 = -385.047683655 -385.04770084 -385.04770084 Force two-norm initial, final = 0.0507091 9.31726e-12 Force max component initial, final = 0.0390317 4.79308e-12 Final line search alpha, max atom move = 1 4.79308e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60961 | 0.60961 | 0.60961 | 0.0 | 88.13 Neigh | 0.0042491 | 0.0042491 | 0.0042491 | 0.0 | 0.61 Comm | 0.018707 | 0.018707 | 0.018707 | 0.0 | 2.70 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.09 Other | | 0.0584 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71346 -385.04393 -385.04393 21.387268 -16.398185 31.574388 48.985601 -385.04393 0 71400 -385.04394 -385.04394 -0.58743772 -2.1618409 -1.0914708 1.4909985 -385.04394 0 71500 -385.04395 -385.04395 -0.52730188 0.13503126 -0.56669556 -1.1502414 -385.04395 0 71600 -385.04395 -385.04395 -0.0052815129 -0.0003828712 -0.042025317 0.026563649 -385.04395 0 71700 -385.04395 -385.04395 2.0502028e-05 -0.00017121699 0.00030918519 -7.6462121e-05 -385.04395 0 71800 -385.04395 -385.04395 -2.1209739e-05 -9.8571343e-05 1.8552321e-05 1.6389804e-05 -385.04395 0 71900 -385.04395 -385.04395 4.869875e-10 3.4549575e-08 2.4648136e-08 -5.7736749e-08 -385.04395 0 71903 -385.04395 -385.04395 -1.2847885e-08 -8.1970356e-08 5.3297945e-08 -9.8712446e-09 -385.04395 0 Loop time of 0.572682 on 1 procs for 557 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.043929431 -385.043945617 -385.043945617 Force two-norm initial, final = 0.0484433 7.65192e-11 Force max component initial, final = 0.0377609 6.31905e-11 Final line search alpha, max atom move = 1 6.31905e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50054 | 0.50054 | 0.50054 | 0.0 | 87.40 Neigh | 0.0064595 | 0.0064595 | 0.0064595 | 0.0 | 1.13 Comm | 0.015933 | 0.015933 | 0.015933 | 0.0 | 2.78 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.09 Other | | 0.04911 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 71903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71903 -385.04021 -385.04021 21.150287 -13.868615 30.240676 47.078799 -385.04021 0 72000 -385.04023 -385.04023 1.827076 3.1145674 0.23174413 2.1349163 -385.04023 0 72100 -385.04023 -385.04023 -0.0050877979 0.0022200683 -0.0018812866 -0.015602175 -385.04023 0 72200 -385.04023 -385.04023 -0.0026812379 -0.0018085601 -0.0020601108 -0.0041750429 -385.04023 0 72300 -385.04023 -385.04023 -6.8342465e-06 6.1819331e-05 1.4701893e-05 -9.7023964e-05 -385.04023 0 72400 -385.04023 -385.04023 -4.1166599e-09 -1.500458e-10 -9.304579e-09 -2.895355e-09 -385.04023 0 72442 -385.04023 -385.04023 1.1504356e-08 1.7367665e-08 8.9041178e-10 1.625499e-08 -385.04023 0 Loop time of 0.561879 on 1 procs for 539 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 = -385.040213601 -385.040228583 -385.040228583 Force two-norm initial, final = 0.0461701 1.89726e-11 Force max component initial, final = 0.0362918 1.33889e-11 Final line search alpha, max atom move = 1 1.33889e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49313 | 0.49313 | 0.49313 | 0.0 | 87.76 Neigh | 0.003679 | 0.003679 | 0.003679 | 0.0 | 0.65 Comm | 0.015612 | 0.015612 | 0.015612 | 0.0 | 2.78 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.09 Other | | 0.04884 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 72442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72442 -385.03655 -385.03655 21.218791 -11.340499 29.023536 45.973335 -385.03655 0 72500 -385.03656 -385.03656 0.91520766 4.9160594 0.90582168 -3.0762581 -385.03656 0 72600 -385.03656 -385.03656 -0.060033199 -0.018785725 -0.14716616 -0.014147706 -385.03656 0 72700 -385.03656 -385.03656 -0.024967793 -0.011207426 -0.019394405 -0.044301547 -385.03656 0 72800 -385.03656 -385.03656 -0.00060424004 -0.00055808983 -0.0025248118 0.0012701815 -385.03656 0 72900 -385.03656 -385.03656 1.9495074e-05 9.978905e-05 -2.1139631e-05 -2.0164197e-05 -385.03656 0 73000 -385.03656 -385.03656 -3.9343768e-07 4.0172854e-06 4.3679399e-06 -9.5655383e-06 -385.03656 0 73100 -385.03656 -385.03656 -1.0752349e-09 -4.0768105e-09 -3.7020944e-09 4.5532003e-09 -385.03656 0 73101 -385.03656 -385.03656 -1.2888079e-09 3.1458317e-09 -2.3723197e-09 -4.6399358e-09 -385.03656 0 Loop time of 0.681214 on 1 procs for 659 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 = -385.036546095 -385.036560255 -385.036560255 Force two-norm initial, final = 0.0445402 6.01345e-12 Force max component initial, final = 0.0354404 3.57685e-12 Final line search alpha, max atom move = 1 3.57685e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59888 | 0.59888 | 0.59888 | 0.0 | 87.91 Neigh | 0.0034285 | 0.0034285 | 0.0034285 | 0.0 | 0.50 Comm | 0.018771 | 0.018771 | 0.018771 | 0.0 | 2.76 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.10 Other | | 0.05935 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 73101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73101 -385.03294 -385.03294 21.896066 -8.7486901 28.123454 46.313433 -385.03294 0 73200 -385.03295 -385.03295 -0.25172645 -0.93760284 0.79917585 -0.61675237 -385.03295 0 73300 -385.03295 -385.03295 0.14027215 0.22607202 -0.047844294 0.24258873 -385.03295 0 73400 -385.03295 -385.03295 0.0046295644 -0.0075032237 0.04431849 -0.022926573 -385.03295 0 73500 -385.03295 -385.03295 0.0023160604 0.016294346 0.0052538029 -0.014599968 -385.03295 0 73600 -385.03295 -385.03295 0.0001178636 0.00050295449 -0.0004059247 0.00025656101 -385.03295 0 73632 -385.03295 -385.03295 5.6958075e-06 -9.2973455e-06 -6.9584492e-06 3.3343217e-05 -385.03295 0 Loop time of 0.560936 on 1 procs for 531 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 = -385.032935989 -385.032950036 -385.032950036 Force two-norm initial, final = 0.0440412 2.76217e-08 Force max component initial, final = 0.0357033 2.57043e-08 Final line search alpha, max atom move = 1 2.57043e-08 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49281 | 0.49281 | 0.49281 | 0.0 | 87.85 Neigh | 0.0025423 | 0.0025423 | 0.0025423 | 0.0 | 0.45 Comm | 0.015469 | 0.015469 | 0.015469 | 0.0 | 2.76 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.09 Other | | 0.04951 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 73632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73632 -385.02939 -385.02939 22.179773 -6.4177308 27.291851 45.665198 -385.02939 0 73700 -385.02941 -385.02941 0.85329313 0.85473218 1.0513744 0.65377278 -385.02941 0 73800 -385.02941 -385.02941 0.088820856 0.13089271 0.022899922 0.11266994 -385.02941 0 73900 -385.02941 -385.02941 0.011221079 0.01606017 0.043063585 -0.025460517 -385.02941 0 74000 -385.02941 -385.02941 0.009089546 0.010418182 0.0081428129 0.0087076431 -385.02941 0 74100 -385.02941 -385.02941 8.0339139e-05 0.0001427933 8.7111971e-05 1.1112143e-05 -385.02941 0 74200 -385.02941 -385.02941 1.1852209e-07 2.4168105e-07 -1.2115256e-08 1.2600049e-07 -385.02941 0 74300 -385.02941 -385.02941 1.2518071e-09 1.8867042e-10 1.5326208e-09 2.0341301e-09 -385.02941 0 74315 -385.02941 -385.02941 -2.4140985e-09 1.5562704e-09 -1.6447184e-09 -7.1538475e-09 -385.02941 0 Loop time of 0.719942 on 1 procs for 683 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 = -385.029393903 -385.029407448 -385.029407448 Force two-norm initial, final = 0.0430297 9.1556e-12 Force max component initial, final = 0.0352043 5.51503e-12 Final line search alpha, max atom move = 1 5.51503e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63498 | 0.63498 | 0.63498 | 0.0 | 88.20 Neigh | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.12 Comm | 0.019743 | 0.019743 | 0.019743 | 0.0 | 2.74 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.09 Other | | 0.06356 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 74315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74315 -385.02593 -385.02593 22.340074 -4.5157063 26.26732 45.268607 -385.02593 0 74400 -385.02594 -385.02594 0.87317991 0.70231298 0.14769201 1.7695347 -385.02594 0 74500 -385.02594 -385.02594 0.11392532 0.055406149 0.12895018 0.15741963 -385.02594 0 74600 -385.02594 -385.02594 0.090690036 0.2321219 -0.045706869 0.085655075 -385.02594 0 74700 -385.02594 -385.02594 0.074065881 0.088793154 0.064637536 0.068766953 -385.02594 0 74800 -385.02594 -385.02594 0.00071312439 0.0010065983 0.00048770849 0.00064506633 -385.02594 0 74900 -385.02594 -385.02594 9.6206247e-05 7.0387498e-05 0.00011173405 0.00010649719 -385.02594 0 75000 -385.02594 -385.02594 -2.2484218e-10 -2.6741573e-07 -4.5684144e-07 7.2358264e-07 -385.02594 0 75095 -385.02594 -385.02594 2.1584271e-08 2.1171724e-08 -8.3610596e-08 1.2719168e-07 -385.02594 0 Loop time of 0.836574 on 1 procs for 780 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 = -385.025928325 -385.025941516 -385.025941516 Force two-norm initial, final = 0.0421843 1.21639e-10 Force max component initial, final = 0.0348994 9.80566e-11 Final line search alpha, max atom move = 1 9.80566e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7353 | 0.7353 | 0.7353 | 0.0 | 87.89 Neigh | 0.0043607 | 0.0043607 | 0.0043607 | 0.0 | 0.52 Comm | 0.023022 | 0.023022 | 0.023022 | 0.0 | 2.75 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.10 Other | | 0.07296 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 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 : 75095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75095 -385.02255 -385.02255 21.918022 -2.5467735 25.067445 43.233396 -385.02255 0 75100 -385.02256 -385.02256 -18.146441 -17.536761 -20.937454 -15.965109 -385.02256 0 75200 -385.02256 -385.02256 0.83398028 1.3315493 0.73123056 0.439161 -385.02256 0 75300 -385.02256 -385.02256 0.096972341 0.4377314 -0.30661104 0.15979666 -385.02256 0 75400 -385.02256 -385.02256 0.080674995 0.3490632 -0.11543865 0.0084004343 -385.02256 0 75475 -385.02256 -385.02256 0.0079414123 -0.0095151855 0.029881446 0.0034579763 -385.02256 0 Loop time of 0.392908 on 1 procs for 380 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 = -385.02254872 -385.022561032 -385.022561032 Force two-norm initial, final = 0.0402378 4.66203e-05 Force max component initial, final = 0.0333311 2.30377e-05 Final line search alpha, max atom move = 1 2.30377e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34598 | 0.34598 | 0.34598 | 0.0 | 88.06 Neigh | 0.0013421 | 0.0013421 | 0.0013421 | 0.0 | 0.34 Comm | 0.01071 | 0.01071 | 0.01071 | 0.0 | 2.73 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.09 Other | | 0.03443 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 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 : 75475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75475 -385.01926 -385.01926 21.860165 -0.79559312 24.006056 42.370032 -385.01926 0 75500 -385.01927 -385.01927 -0.61450513 -1.3631281 -0.29230249 -0.18808481 -385.01927 0 75600 -385.01928 -385.01928 -0.39565423 0.072918401 -0.067968086 -1.191913 -385.01928 0 75700 -385.01928 -385.01928 -0.095222011 0.080102834 -0.064605061 -0.3011638 -385.01928 0 75800 -385.01928 -385.01928 -0.12874601 -0.19001201 -0.17214392 -0.024082107 -385.01928 0 75900 -385.01928 -385.01928 -5.2768188e-05 -0.0010660036 0.00039787054 0.00050982846 -385.01928 0 76000 -385.01928 -385.01928 -1.1760867e-06 8.3355396e-06 -8.0341544e-06 -3.8296452e-06 -385.01928 0 76100 -385.01928 -385.01928 -3.1584007e-08 -9.7297271e-08 -8.8234581e-08 9.0779832e-08 -385.01928 0 76155 -385.01928 -385.01928 -1.9900971e-08 3.7883244e-08 -3.3962155e-08 -6.3624003e-08 -385.01928 0 Loop time of 0.727719 on 1 procs for 680 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 = -385.019263766 -385.019275411 -385.019275411 Force two-norm initial, final = 0.0391579 6.31687e-11 Force max component initial, final = 0.0326662 4.90523e-11 Final line search alpha, max atom move = 1 4.90523e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64159 | 0.64159 | 0.64159 | 0.0 | 88.16 Neigh | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.12 Comm | 0.020011 | 0.020011 | 0.020011 | 0.0 | 2.75 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.10 Other | | 0.0644 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 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 : 76155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76155 -385.01608 -385.01608 21.548182 0.82537116 22.71749 41.101684 -385.01608 0 76200 -385.01609 -385.01609 -0.38681062 -2.1470569 0.61374792 0.37287709 -385.01609 0 76300 -385.01609 -385.01609 0.59373859 0.69647262 0.59758638 0.48715678 -385.01609 0 76400 -385.01609 -385.01609 -0.023146684 -0.012502162 -0.032290936 -0.024646954 -385.01609 0 76500 -385.01609 -385.01609 -0.00030589153 -8.3361458e-05 -0.00044716816 -0.00038714497 -385.01609 0 76600 -385.01609 -385.01609 5.8656844e-08 -3.7281529e-08 1.3508228e-07 7.8169782e-08 -385.01609 0 76615 -385.01609 -385.01609 2.6997702e-09 1.4452634e-09 4.3437571e-09 2.3102902e-09 -385.01609 0 Loop time of 0.492196 on 1 procs for 460 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 = -385.016082818 -385.016093773 -385.016093773 Force two-norm initial, final = 0.0377779 8.06322e-12 Force max component initial, final = 0.0316891 3.34906e-12 Final line search alpha, max atom move = 1 3.34906e-12 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43299 | 0.43299 | 0.43299 | 0.0 | 87.97 Neigh | 0.001693 | 0.001693 | 0.001693 | 0.0 | 0.34 Comm | 0.013644 | 0.013644 | 0.013644 | 0.0 | 2.77 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.10 Other | | 0.0433 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 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 : 76615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76615 -385.01301 -385.01301 20.909412 1.7770924 21.592699 39.358444 -385.01301 0 76700 -385.01302 -385.01302 1.6627901 2.1446752 0.96490111 1.8787939 -385.01302 0 76800 -385.01302 -385.01302 -0.14814445 -0.1501684 -0.11580407 -0.17846089 -385.01302 0 76900 -385.01302 -385.01302 -0.013993612 -0.050614757 -0.022245549 0.030879469 -385.01302 0 77000 -385.01302 -385.01302 0.0065508644 0.0076470734 0.0092655587 0.0027399612 -385.01302 0 77100 -385.01302 -385.01302 5.8287751e-06 9.0426764e-06 2.2928929e-05 -1.448528e-05 -385.01302 0 77200 -385.01302 -385.01302 9.8870707e-08 -3.8196373e-08 1.1744148e-07 2.1736701e-07 -385.01302 0 77286 -385.01302 -385.01302 1.9382744e-08 2.8093385e-08 2.7685907e-08 2.368939e-09 -385.01302 0 Loop time of 0.702463 on 1 procs for 671 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 = -385.013014799 -385.013024871 -385.013024871 Force two-norm initial, final = 0.0361542 3.21848e-11 Force max component initial, final = 0.0303457 2.16609e-11 Final line search alpha, max atom move = 1 2.16609e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6187 | 0.6187 | 0.6187 | 0.0 | 88.08 Neigh | 0.0028253 | 0.0028253 | 0.0028253 | 0.0 | 0.40 Comm | 0.01927 | 0.01927 | 0.01927 | 0.0 | 2.74 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.10 Other | | 0.06085 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 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 : 77286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77286 -385.01007 -385.01007 20.395156 2.8651537 20.500056 37.820258 -385.01007 0 77300 -385.01008 -385.01008 -11.720563 -14.558522 -14.433224 -6.1699433 -385.01008 0 77400 -385.01008 -385.01008 0.10229482 0.177247 0.13516062 -0.0055231553 -385.01008 0 77500 -385.01008 -385.01008 0.099572582 0.22842943 0.042087378 0.028200935 -385.01008 0 77600 -385.01008 -385.01008 0.16538208 0.38953209 0.044564021 0.062050143 -385.01008 0 77700 -385.01008 -385.01008 -0.0010276606 -0.0079872074 0.018569232 -0.013665006 -385.01008 0 77800 -385.01008 -385.01008 -7.5394845e-05 -0.00015125059 -0.0004105833 0.00033564935 -385.01008 0 77900 -385.01008 -385.01008 -2.2995552e-05 -8.7275183e-05 0.00030299292 -0.0002847044 -385.01008 0 78000 -385.01008 -385.01008 -8.3878002e-08 4.3087403e-06 4.0435628e-06 -8.6039371e-06 -385.01008 0 78065 -385.01008 -385.01008 -2.3870315e-10 -1.3587796e-10 -4.1679726e-09 3.5877411e-09 -385.01008 0 Loop time of 1.02745 on 1 procs for 779 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.010068826 -385.010078104 -385.010078104 Force two-norm initial, final = 0.0347023 1.15669e-11 Force max component initial, final = 0.0291604 3.21368e-12 Final line search alpha, max atom move = 1 3.21368e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90957 | 0.90957 | 0.90957 | 0.0 | 88.53 Neigh | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.09 Comm | 0.030564 | 0.030564 | 0.030564 | 0.0 | 2.97 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.08 Other | | 0.08539 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 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 : 78065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78065 -385.00725 -385.00725 20.018964 3.6680856 19.560032 36.828775 -385.00725 0 78100 -385.00726 -385.00726 -0.56855028 -0.77771324 -2.9529253 2.0249877 -385.00726 0 78200 -385.00726 -385.00726 0.13158147 0.24436125 0.07580144 0.074581728 -385.00726 0 78300 -385.00726 -385.00726 0.074944194 0.037243841 0.096858656 0.090730084 -385.00726 0 78383 -385.00726 -385.00726 -0.031965956 -0.033563251 -0.018965833 -0.043368784 -385.00726 0 Loop time of 0.492016 on 1 procs for 318 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 = -385.007253956 -385.007262607 -385.007262607 Force two-norm initial, final = 0.0336638 6.30073e-05 Force max component initial, final = 0.0283966 3.34392e-05 Final line search alpha, max atom move = 1 3.34392e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42595 | 0.42595 | 0.42595 | 0.0 | 86.57 Neigh | 0.0016837 | 0.0016837 | 0.0016837 | 0.0 | 0.34 Comm | 0.031487 | 0.031487 | 0.031487 | 0.0 | 6.40 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.07 Other | | 0.03249 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 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 : 78383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78383 -385.00458 -385.00458 18.39158 3.8555878 17.835449 33.483702 -385.00458 0 78400 -385.00459 -385.00459 1.3422561 1.3473444 1.2340925 1.4453313 -385.00459 0 78500 -385.00459 -385.00459 -0.81214238 -0.29315853 -0.96361388 -1.1796547 -385.00459 0 78600 -385.00459 -385.00459 -0.0092804839 -0.086788686 0.014088874 0.04485836 -385.00459 0 78700 -385.00459 -385.00459 0.012360095 0.014381149 -0.025963589 0.048662725 -385.00459 0 78800 -385.00459 -385.00459 -0.00026437182 -0.00029989765 -0.001118455 0.00062523723 -385.00459 0 78900 -385.00459 -385.00459 -2.3539951e-05 -9.5383858e-06 -2.1256451e-05 -3.9825017e-05 -385.00459 0 79000 -385.00459 -385.00459 9.4564155e-07 9.0668734e-07 9.508933e-07 9.7934402e-07 -385.00459 0 79054 -385.00459 -385.00459 -1.3354581e-08 -4.0279094e-09 1.4210529e-08 -5.0246362e-08 -385.00459 0 Loop time of 0.78079 on 1 procs for 671 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 = -385.004580476 -385.00458795 -385.00458795 Force two-norm initial, final = 0.0307352 4.64287e-11 Force max component initial, final = 0.0258179 3.87429e-11 Final line search alpha, max atom move = 1 3.87429e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68615 | 0.68615 | 0.68615 | 0.0 | 87.88 Neigh | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.11 Comm | 0.021498 | 0.021498 | 0.021498 | 0.0 | 2.75 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.10 Other | | 0.07135 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 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 : 79054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79054 -385.00206 -385.00206 17.838358 4.2799201 16.800877 32.434278 -385.00206 0 79100 -385.00206 -385.00206 0.49230947 0.55646168 0.3397927 0.58067403 -385.00206 0 79200 -385.00206 -385.00206 0.0099432847 -0.18485018 0.1606865 0.053993538 -385.00206 0 79300 -385.00206 -385.00206 0.0049265959 0.087090603 -0.016525645 -0.055785171 -385.00206 0 79400 -385.00206 -385.00206 0.0079704862 0.032711459 -0.050767472 0.041967471 -385.00206 0 79500 -385.00206 -385.00206 -0.00097818435 -0.00041824759 -0.00041244024 -0.0021038652 -385.00206 0 79600 -385.00206 -385.00206 2.3366875e-06 -1.3689667e-06 9.4972581e-07 7.4293033e-06 -385.00206 0 79635 -385.00206 -385.00206 -3.3033301e-08 -8.3650996e-07 -1.468792e-08 7.5209798e-07 -385.00206 0 Loop time of 1.16102 on 1 procs for 581 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 = -385.002056897 -385.002063679 -385.002063679 Force two-norm initial, final = 0.0296028 9.27121e-10 Force max component initial, final = 0.0250092 6.45024e-10 Final line search alpha, max atom move = 1 6.45024e-10 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98966 | 0.98966 | 0.98966 | 0.0 | 85.24 Neigh | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.08 Comm | 0.029107 | 0.029107 | 0.029107 | 0.0 | 2.51 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.05 Other | | 0.1406 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 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 : 79635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79635 -384.99969 -384.99969 16.467586 4.4067882 15.378111 29.617859 -384.99969 0 79700 -384.9997 -384.9997 -1.1448687 1.3045809 -2.3564514 -2.3827357 -384.9997 0 79800 -384.9997 -384.9997 -0.038988439 -0.07826512 -0.04416693 0.0054667321 -384.9997 0 79900 -384.9997 -384.9997 -0.059931391 -0.043441527 -0.064102429 -0.072250216 -384.9997 0 80000 -384.9997 -384.9997 -0.009063678 -0.0073087153 -0.0097217457 -0.010160573 -384.9997 0 80100 -384.9997 -384.9997 0.0045772266 0.0037464757 0.0053487334 0.0046364708 -384.9997 0 80200 -384.9997 -384.9997 6.066696e-05 8.6968757e-05 5.8355321e-05 3.6676803e-05 -384.9997 0 80287 -384.9997 -384.9997 -3.9235108e-07 -6.5266432e-07 -3.9217255e-07 -1.3221638e-07 -384.9997 0 Loop time of 0.739646 on 1 procs for 652 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 = -384.999693406 -384.999699203 -384.999699203 Force two-norm initial, final = 0.0271284 6.98452e-10 Force max component initial, final = 0.022838 5.03271e-10 Final line search alpha, max atom move = 1 5.03271e-10 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65102 | 0.65102 | 0.65102 | 0.0 | 88.02 Neigh | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.11 Comm | 0.020008 | 0.020008 | 0.020008 | 0.0 | 2.71 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.09 Other | | 0.06695 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 80287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80287 -384.9975 -384.9975 15.517695 4.3650775 14.319012 27.868996 -384.9975 0 80300 -384.9975 -384.9975 1.3457684 2.7918463 -3.359766 4.6052249 -384.9975 0 80400 -384.9975 -384.9975 -0.01531353 0.0513292 -0.024705347 -0.072564443 -384.9975 0 80500 -384.9975 -384.9975 -0.0085934666 -0.067693647 0.014075976 0.02783727 -384.9975 0 80600 -384.9975 -384.9975 -0.0023285266 0.0035385702 0.0018307857 -0.012354936 -384.9975 0 80700 -384.9975 -384.9975 2.485905e-07 -6.5495451e-05 6.6320373e-05 -7.9150546e-08 -384.9975 0 80800 -384.9975 -384.9975 -1.1098828e-08 -1.1280007e-07 -2.6743362e-07 3.4693721e-07 -384.9975 0 80846 -384.9975 -384.9975 -1.0101522e-10 1.8967151e-08 6.2782702e-09 -2.5548467e-08 -384.9975 0 Loop time of 0.652874 on 1 procs for 559 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 = -384.997499193 -384.997504277 -384.997504277 Force two-norm initial, final = 0.0254787 3.01305e-11 Force max component initial, final = 0.0214899 1.97005e-11 Final line search alpha, max atom move = 1 1.97005e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5772 | 0.5772 | 0.5772 | 0.0 | 88.41 Neigh | 0.0018601 | 0.0018601 | 0.0018601 | 0.0 | 0.28 Comm | 0.018068 | 0.018068 | 0.018068 | 0.0 | 2.77 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.09 Other | | 0.05505 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 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 : 80846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80846 -384.99548 -384.99548 13.820718 3.873919 12.849869 24.738368 -384.99548 0 80900 -384.99549 -384.99549 -0.47364757 -0.88247973 -0.12742907 -0.41103392 -384.99549 0 80961 -384.99549 -384.99549 0.10873824 0.083707129 0.22311872 0.019388867 -384.99549 0 Loop time of 0.124764 on 1 procs for 115 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 = -384.995483862 -384.995488009 -384.995488009 Force two-norm initial, final = 0.0227098 0.00019341 Force max component initial, final = 0.0190761 0.000172053 Final line search alpha, max atom move = 1 0.000172053 Iterations, force evaluations = 115 230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10882 | 0.10882 | 0.10882 | 0.0 | 87.22 Neigh | 0.0012438 | 0.0012438 | 0.0012438 | 0.0 | 1.00 Comm | 0.0034649 | 0.0034649 | 0.0034649 | 0.0 | 2.78 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.09 Other | | 0.01111 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 80961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80961 -384.99366 -384.99366 12.595091 3.5727269 11.68244 22.530107 -384.99366 0 81000 -384.99366 -384.99366 0.33473401 -0.25515079 1.074344 0.18500878 -384.99366 0 81100 -384.99366 -384.99366 -0.24380459 -0.29061198 0.10217137 -0.54297317 -384.99366 0 81200 -384.99366 -384.99366 -0.024994512 -0.054835881 -0.01821729 -0.0019303655 -384.99366 0 81300 -384.99366 -384.99366 -0.0010703952 -0.0010825715 -0.00047072361 -0.0016578905 -384.99366 0 81400 -384.99366 -384.99366 2.8107056e-07 -1.2171803e-06 -3.003203e-07 2.3607123e-06 -384.99366 0 81500 -384.99366 -384.99366 -3.4228248e-08 -8.3167045e-08 -1.5505206e-08 -4.0124913e-09 -384.99366 0 81508 -384.99366 -384.99366 8.2779823e-09 8.6278461e-09 3.3440356e-09 1.2862065e-08 -384.99366 0 Loop time of 0.754148 on 1 procs for 547 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 = -384.993656095 -384.993659578 -384.993659578 Force two-norm initial, final = 0.0206798 1.51666e-11 Force max component initial, final = 0.0173736 9.9183e-12 Final line search alpha, max atom move = 1 9.9183e-12 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66652 | 0.66652 | 0.66652 | 0.0 | 88.38 Neigh | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.12 Comm | 0.032373 | 0.032373 | 0.032373 | 0.0 | 4.29 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.08 Other | | 0.05367 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 81508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81508 -384.99203 -384.99203 10.798892 2.9579552 9.8623957 19.576326 -384.99203 0 81600 -384.99203 -384.99203 -0.034058983 0.046727394 -0.095845532 -0.053058811 -384.99203 0 81615 -384.99203 -384.99203 -0.10145399 -0.10364759 -0.096566471 -0.1041479 -384.99203 0 Loop time of 0.137641 on 1 procs for 107 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 = -384.992025187 -384.992027864 -384.992027864 Force two-norm initial, final = 0.0178833 0.000154849 Force max component initial, final = 0.015096 8.03124e-05 Final line search alpha, max atom move = 1 8.03124e-05 Iterations, force evaluations = 107 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10932 | 0.10932 | 0.10932 | 0.0 | 79.43 Neigh | 0.001349 | 0.001349 | 0.001349 | 0.0 | 0.98 Comm | 0.015889 | 0.015889 | 0.015889 | 0.0 | 11.54 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.09 Other | | 0.01094 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 81615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81615 -384.9906 -384.9906 9.5730025 2.7099488 8.6799266 17.329132 -384.9906 0 81700 -384.9906 -384.9906 0.44325582 0.98547955 0.13654999 0.20773791 -384.9906 0 81800 -384.9906 -384.9906 -0.0052356446 0.013338227 -0.038053735 0.0090085736 -384.9906 0 81900 -384.9906 -384.9906 0.010935983 0.0051109066 0.0096875652 0.018009477 -384.9906 0 82000 -384.9906 -384.9906 -0.006008093 -0.0039159194 -0.008874852 -0.0052335077 -384.9906 0 82062 -384.9906 -384.9906 8.6672977e-07 2.2243877e-05 1.0600148e-05 -3.0243835e-05 -384.9906 0 Loop time of 0.611252 on 1 procs for 447 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 = -384.990598727 -384.990600869 -384.990600869 Force two-norm initial, final = 0.0158197 3.0787e-08 Force max component initial, final = 0.0133633 2.33224e-08 Final line search alpha, max atom move = 1 2.33224e-08 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55361 | 0.55361 | 0.55361 | 0.0 | 90.57 Neigh | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.17 Comm | 0.013428 | 0.013428 | 0.013428 | 0.0 | 2.20 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.08 Other | | 0.04259 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 82062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82062 -384.98938 -384.98938 8.0427359 2.1672198 7.4245263 14.536461 -384.98938 0 82100 -384.98939 -384.98939 0.2878537 -0.75348178 0.60587242 1.0111705 -384.98939 0 82200 -384.98939 -384.98939 0.0067939427 -0.020614704 -0.014435048 0.05543158 -384.98939 0 82300 -384.98939 -384.98939 -0.00086187756 0.010881717 -0.0053021234 -0.0081652267 -384.98939 0 82352 -384.98939 -384.98939 0.0067224847 0.021896447 0.0089567419 -0.010685735 -384.98939 0 Loop time of 0.447768 on 1 procs for 290 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 = -384.989384372 -384.989385964 -384.989385964 Force two-norm initial, final = 0.013357 2.08926e-05 Force max component initial, final = 0.0112099 1.68857e-05 Final line search alpha, max atom move = 1 1.68857e-05 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40716 | 0.40716 | 0.40716 | 0.0 | 90.93 Neigh | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.19 Comm | 0.0091603 | 0.0091603 | 0.0091603 | 0.0 | 2.05 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.07 Other | | 0.03019 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 82352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82352 -384.98839 -384.98839 6.6555039 1.8991931 6.0891353 11.978183 -384.98839 0 82400 -384.98839 -384.98839 0.18929159 -0.19080473 0.28345227 0.47522723 -384.98839 0 82500 -384.98839 -384.98839 -0.21650871 -0.10359753 -0.068132318 -0.4777963 -384.98839 0 82600 -384.98839 -384.98839 -0.034103676 -0.071422226 -0.15759727 0.12670847 -384.98839 0 82700 -384.98839 -384.98839 0.0054078874 0.029593088 0.0100922 -0.023461626 -384.98839 0 82800 -384.98839 -384.98839 0.00010095533 -0.00019160508 5.2686726e-05 0.00044178436 -384.98839 0 82900 -384.98839 -384.98839 -3.0451687e-07 3.1113266e-07 5.0052753e-06 -6.2299586e-06 -384.98839 0 82918 -384.98839 -384.98839 1.2532805e-08 -4.5873659e-09 7.0918091e-08 -2.8732312e-08 -384.98839 0 Loop time of 1.12786 on 1 procs for 566 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 = -384.988388181 -384.988389351 -384.988389351 Force two-norm initial, final = 0.0110463 2.1421e-10 Force max component initial, final = 0.00923711 5.46897e-11 Final line search alpha, max atom move = 1 5.46897e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98825 | 0.98825 | 0.98825 | 0.0 | 87.62 Neigh | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.08 Comm | 0.023314 | 0.023314 | 0.023314 | 0.0 | 2.07 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.05 Other | | 0.1147 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82918 -384.98762 -384.98762 4.8513704 1.2594722 4.4214815 8.8731575 -384.98762 0 83000 -384.98762 -384.98762 0.15773764 0.24537651 0.21475649 0.013079922 -384.98762 0 83100 -384.98762 -384.98762 0.2155051 0.2229114 0.080692077 0.34291182 -384.98762 0 83200 -384.98762 -384.98762 0.10480807 0.20554824 0.062638288 0.046237687 -384.98762 0 83300 -384.98762 -384.98762 -0.016012099 -0.00055382552 0.017683466 -0.065165939 -384.98762 0 83400 -384.98762 -384.98762 -0.0098659686 -0.0098590184 -0.0080370638 -0.011701824 -384.98762 0 83500 -384.98762 -384.98762 -0.00091456863 -0.00059235023 -0.001388707 -0.00076264865 -384.98762 0 83600 -384.98762 -384.98762 -0.0002593268 -0.00025814637 -0.00025367217 -0.00026616187 -384.98762 0 83700 -384.98762 -384.98762 9.5910527e-09 9.4053029e-09 1.5284797e-08 4.0830576e-09 -384.98762 0 83731 -384.98762 -384.98762 -2.1607429e-08 -2.5030759e-08 -2.8763039e-08 -1.1028491e-08 -384.98762 0 Loop time of 1.0589 on 1 procs for 813 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.987616439 -384.987617208 -384.987617208 Force two-norm initial, final = 0.00823276 3.34635e-11 Force max component initial, final = 0.00684268 2.21812e-11 Final line search alpha, max atom move = 1 2.21812e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94887 | 0.94887 | 0.94887 | 0.0 | 89.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025407 | 0.025407 | 0.025407 | 0.0 | 2.40 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.08 Other | | 0.08358 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 83731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83731 -384.98707 -384.98707 3.3872306 0.71316889 3.0784219 6.3701009 -384.98707 0 83800 -384.98707 -384.98707 0.0046048372 -0.01201843 0.12532187 -0.099488928 -384.98707 0 83900 -384.98707 -384.98707 -0.071860694 -0.089832117 -0.0018328475 -0.12391712 -384.98707 0 84000 -384.98707 -384.98707 -0.04547439 -0.013756775 -0.063863612 -0.058802784 -384.98707 0 84100 -384.98707 -384.98707 0.060874444 0.086406959 0.011250437 0.084965936 -384.98707 0 84200 -384.98707 -384.98707 -0.011289713 -0.01351818 -0.0044637688 -0.015887189 -384.98707 0 84300 -384.98707 -384.98707 -0.0011474843 -0.0018068259 -0.00085306172 -0.00078256523 -384.98707 0 84400 -384.98707 -384.98707 -1.2389133e-05 -9.7010189e-05 4.9012538e-05 1.0830253e-05 -384.98707 0 84500 -384.98707 -384.98707 1.1721072e-08 -3.0689123e-08 -9.4684049e-09 7.5320742e-08 -384.98707 0 84585 -384.98707 -384.98707 -1.2802472e-08 -1.8180661e-08 -8.0139587e-09 -1.2212795e-08 -384.98707 0 Loop time of 1.07518 on 1 procs for 854 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 = -384.987072927 -384.987073421 -384.987073421 Force two-norm initial, final = 0.00595382 1.81527e-11 Force max component initial, final = 0.00491244 1.40204e-11 Final line search alpha, max atom move = 1 1.40204e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95661 | 0.95661 | 0.95661 | 0.0 | 88.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027522 | 0.027522 | 0.027522 | 0.0 | 2.56 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.09 Other | | 0.08989 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 84585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84585 -384.98676 -384.98676 1.9500001 0.44420829 1.8353441 3.570448 -384.98676 0 84600 -384.98676 -384.98676 -0.11339584 -0.15519747 -0.07454913 -0.11044093 -384.98676 0 84700 -384.98676 -384.98676 0.16215825 0.056067259 0.20802457 0.22238293 -384.98676 0 84800 -384.98676 -384.98676 0.17144994 0.20241637 0.18300172 0.12893172 -384.98676 0 84900 -384.98676 -384.98676 0.053903544 -0.00082110367 0.073289016 0.08924272 -384.98676 0 85000 -384.98676 -384.98676 -0.00716693 -0.013166116 -0.0037534152 -0.004581259 -384.98676 0 85100 -384.98676 -384.98676 -9.8208623e-06 -2.0573012e-06 -3.0931567e-05 3.5262817e-06 -384.98676 0 85200 -384.98676 -384.98676 3.4376432e-10 1.762498e-08 -7.8430822e-09 -8.7506052e-09 -384.98676 0 85244 -384.98676 -384.98676 -2.422389e-10 -6.4146338e-10 1.092335e-11 -9.6176683e-11 -384.98676 0 Loop time of 0.99185 on 1 procs for 659 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 = -384.986761283 -384.986761598 -384.986761598 Force two-norm initial, final = 0.00363587 1.28807e-12 Force max component initial, final = 0.00275344 4.94681e-13 Final line search alpha, max atom move = 1 4.94681e-13 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83194 | 0.83194 | 0.83194 | 0.0 | 83.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053473 | 0.053473 | 0.053473 | 0.0 | 5.39 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.07 Other | | 0.1056 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 85244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85244 -384.98668 -384.98668 0.65759846 0.20934593 0.58793101 1.1755184 -384.98668 0 85300 -384.98668 -384.98668 -0.11292784 0.39437673 -0.4435291 -0.28963115 -384.98668 0 85400 -384.98668 -384.98668 0.011467023 0.02120143 0.068657419 -0.05545778 -384.98668 0 85500 -384.98668 -384.98668 0.0004196439 0.00034618455 0.00042061688 0.00049213028 -384.98668 0 85600 -384.98668 -384.98668 6.0667698e-06 6.1490411e-06 6.1252908e-06 5.9259774e-06 -384.98668 0 85687 -384.98668 -384.98668 -1.2567726e-08 3.6340873e-09 -2.3682272e-08 -1.7654992e-08 -384.98668 0 Loop time of 0.585185 on 1 procs for 443 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 = -384.986682608 -384.986682876 -384.986682876 Force two-norm initial, final = 0.00198671 2.48629e-11 Force max component initial, final = 0.000906531 1.82632e-11 Final line search alpha, max atom move = 1 1.82632e-11 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51821 | 0.51821 | 0.51821 | 0.0 | 88.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01515 | 0.01515 | 0.01515 | 0.0 | 2.59 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.09 Other | | 0.05119 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 85687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85687 -384.98684 -384.98684 -0.89537199 -0.14159499 -0.88037574 -1.6641453 -384.98684 0 85700 -384.98684 -384.98684 -0.82417785 -3.1594894 0.65467316 0.03228272 -384.98684 0 85800 -384.98684 -384.98684 -0.12837066 -0.29771316 -0.22608026 0.13868143 -384.98684 0 85900 -384.98684 -384.98684 0.02320492 0.021127356 0.025530803 0.0229566 -384.98684 0 86000 -384.98684 -384.98684 -0.0021210878 0.0023654595 -0.0019064096 -0.0068223132 -384.98684 0 86100 -384.98684 -384.98684 2.9703939e-06 4.466981e-06 2.3389895e-06 2.1052112e-06 -384.98684 0 86199 -384.98684 -384.98684 1.3437462e-09 2.3564251e-09 2.4675256e-09 -7.9271198e-10 -384.98684 0 Loop time of 1.03091 on 1 procs for 512 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 = -384.986837912 -384.986838197 -384.986838197 Force two-norm initial, final = 0.00227732 4.18908e-12 Force max component initial, final = 0.00128335 1.90289e-12 Final line search alpha, max atom move = 1 1.90289e-12 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9017 | 0.9017 | 0.9017 | 0.0 | 87.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032412 | 0.032412 | 0.032412 | 0.0 | 3.14 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.06 Other | | 0.09602 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 86199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86199 -384.98723 -384.98723 -2.6972478 -0.84957335 -2.5238158 -4.7183543 -384.98723 0 86200 -384.98723 -384.98723 1.3615555 2.416503 1.3412619 0.32690156 -384.98723 0 86300 -384.98723 -384.98723 0.012783165 0.0035121031 0.024033504 0.010803888 -384.98723 0 86400 -384.98723 -384.98723 0.011097591 0.0085397507 0.026769503 -0.0020164814 -384.98723 0 86500 -384.98723 -384.98723 -0.00013582855 -0.00035881186 4.0614598e-05 -8.9288382e-05 -384.98723 0 86600 -384.98723 -384.98723 3.5984066e-06 -6.9459097e-08 2.3181812e-06 8.5464977e-06 -384.98723 0 86700 -384.98723 -384.98723 -2.8128077e-09 -3.261494e-09 -5.9354267e-10 -4.5833865e-09 -384.98723 0 86772 -384.98723 -384.98723 6.3919941e-10 7.88662e-10 3.9996669e-09 -2.8707307e-09 -384.98723 0 Loop time of 0.711869 on 1 procs for 573 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 = -384.987226214 -384.987226617 -384.987226617 Force two-norm initial, final = 0.00466414 4.18093e-12 Force max component initial, final = 0.00363868 3.08444e-12 Final line search alpha, max atom move = 1 3.08444e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6096 | 0.6096 | 0.6096 | 0.0 | 85.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016309 | 0.016309 | 0.016309 | 0.0 | 2.29 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.01 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.08 Other | | 0.08529 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 86772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86772 -384.98785 -384.98785 -4.0563508 -1.2258881 -3.7169881 -7.2261762 -384.98785 0 86800 -384.98785 -384.98785 -1.0835449 -0.97273636 -1.774601 -0.50329747 -384.98785 0 86900 -384.98785 -384.98785 -0.025428815 -0.049979788 -0.034011911 0.0077052546 -384.98785 0 87000 -384.98785 -384.98785 -0.017656722 -0.020827806 -0.027841637 -0.0043007221 -384.98785 0 87100 -384.98785 -384.98785 -0.00031431822 0.00047787191 -0.00046926144 -0.00095156514 -384.98785 0 87194 -384.98785 -384.98785 1.2479567e-09 1.1755287e-08 -1.3201672e-08 5.1902545e-09 -384.98785 0 Loop time of 0.60714 on 1 procs for 422 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 = -384.987845056 -384.987845628 -384.987845628 Force two-norm initial, final = 0.00680562 7.40364e-11 Force max component initial, final = 0.00557263 1.78836e-11 Final line search alpha, max atom move = 1 1.78836e-11 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54342 | 0.54342 | 0.54342 | 0.0 | 89.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012052 | 0.012052 | 0.012052 | 0.0 | 1.99 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.07 Other | | 0.05116 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 87194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87194 -384.98869 -384.98869 -5.3376371 -1.3819075 -4.9556366 -9.6753673 -384.98869 0 87200 -384.98869 -384.98869 1.4320029 0.59476567 1.7975347 1.9037084 -384.98869 0 87300 -384.98869 -384.98869 -0.48087181 -0.6333734 -0.35138359 -0.45785845 -384.98869 0 87400 -384.98869 -384.98869 0.010416524 0.030704199 0.055665484 -0.055120112 -384.98869 0 87500 -384.98869 -384.98869 -0.013449793 -0.060900711 0.0059697866 0.014581546 -384.98869 0 87600 -384.98869 -384.98869 -2.9963578e-05 -0.0001315059 -0.00010282639 0.00014444156 -384.98869 0 87641 -384.98869 -384.98869 1.9097182e-05 1.9445316e-05 2.9776932e-05 8.0692981e-06 -384.98869 0 Loop time of 0.480647 on 1 procs for 447 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 = -384.988691038 -384.98869187 -384.98869187 Force two-norm initial, final = 0.00896653 1.52906e-07 Force max component initial, final = 0.00746135 3.82345e-08 Final line search alpha, max atom move = 1 3.82345e-08 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42465 | 0.42465 | 0.42465 | 0.0 | 88.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013149 | 0.013149 | 0.013149 | 0.0 | 2.74 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.10 Other | | 0.04228 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 87641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87641 -384.98976 -384.98976 -6.7292362 -1.7553618 -6.2481226 -12.184224 -384.98976 0 87700 -384.98976 -384.98976 0.73120709 0.76715396 0.88531893 0.54114837 -384.98976 0 87800 -384.98976 -384.98976 -0.00054213251 -0.013872737 0.008837072 0.0034092673 -384.98976 0 87900 -384.98976 -384.98976 -0.0035133299 -0.0038631829 -0.0044939839 -0.0021828229 -384.98976 0 88000 -384.98976 -384.98976 -0.00065727715 -0.0008510255 -0.00023262717 -0.00088817878 -384.98976 0 88100 -384.98976 -384.98976 -5.7787857e-06 -5.7867405e-06 -6.3764255e-06 -5.1731912e-06 -384.98976 0 88131 -384.98976 -384.98976 1.588833e-10 -4.2333126e-09 -1.3741356e-08 1.8451319e-08 -384.98976 0 Loop time of 0.499169 on 1 procs for 490 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 = -384.989758867 -384.989760098 -384.989760098 Force two-norm initial, final = 0.0112471 2.37382e-11 Force max component initial, final = 0.00939606 1.4229e-11 Final line search alpha, max atom move = 1 1.4229e-11 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44136 | 0.44136 | 0.44136 | 0.0 | 88.42 Neigh | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.17 Comm | 0.013578 | 0.013578 | 0.013578 | 0.0 | 2.72 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.09 Other | | 0.04283 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 88131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88131 -384.99104 -384.99104 -8.4240378 -2.4915238 -7.8136586 -14.966931 -384.99104 0 88200 -384.99104 -384.99104 -0.41104195 0.3766622 -0.31542267 -1.2943654 -384.99104 0 88300 -384.99104 -384.99104 -0.27922925 -0.19938255 -0.40925182 -0.22905339 -384.99104 0 88400 -384.99104 -384.99104 -0.091105562 -0.22548597 -0.010894132 -0.036936582 -384.99104 0 88500 -384.99104 -384.99104 0.0076134405 -0.03275197 -0.017785266 0.073377557 -384.99104 0 88600 -384.99104 -384.99104 -0.0015170418 0.00072009494 -0.0010786075 -0.0041926129 -384.99104 0 88700 -384.99104 -384.99104 4.4412397e-05 4.9109038e-05 5.88109e-05 2.5317253e-05 -384.99104 0 88800 -384.99104 -384.99104 -8.1451872e-07 1.5941547e-09 -4.4201648e-06 1.9750145e-06 -384.99104 0 88809 -384.99104 -384.99104 1.7877115e-06 -3.2935454e-07 -2.5284953e-07 5.9453387e-06 -384.99104 0 Loop time of 1.31065 on 1 procs for 678 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 = -384.991043253 -384.991044974 -384.991044974 Force two-norm initial, final = 0.0138376 4.624e-09 Force max component initial, final = 0.0115419 4.58481e-09 Final line search alpha, max atom move = 1 4.58481e-09 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1961 | 1.1961 | 1.1961 | 0.0 | 91.26 Neigh | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.07 Comm | 0.022828 | 0.022828 | 0.022828 | 0.0 | 1.74 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.06 Other | | 0.08991 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 88809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88809 -384.99254 -384.99254 -10.020889 -3.0596858 -9.2429851 -17.759995 -384.99254 0 88900 -384.99254 -384.99254 0.33877087 0.35337347 0.40417186 0.25876727 -384.99254 0 89000 -384.99254 -384.99254 -0.01288804 0.1697578 -0.047258922 -0.161163 -384.99254 0 89100 -384.99254 -384.99254 0.026399268 -0.0093283699 0.027553013 0.06097316 -384.99254 0 89200 -384.99254 -384.99254 -0.0020532426 -0.0018070524 -0.0019686715 -0.0023840038 -384.99254 0 89300 -384.99254 -384.99254 2.7947483e-05 4.2933827e-05 -7.9943255e-06 4.8902946e-05 -384.99254 0 89400 -384.99254 -384.99254 -1.3870743e-07 4.0141424e-07 -1.1532166e-06 3.3568007e-07 -384.99254 0 89444 -384.99254 -384.99254 2.8242592e-08 4.4606088e-08 2.8835596e-08 1.1286091e-08 -384.99254 0 Loop time of 0.805033 on 1 procs for 635 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 = -384.992536915 -384.992539189 -384.992539189 Force two-norm initial, final = 0.0163733 4.33101e-11 Force max component initial, final = 0.0136957 3.43978e-11 Final line search alpha, max atom move = 1 3.43978e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69499 | 0.69499 | 0.69499 | 0.0 | 86.33 Neigh | 0.001282 | 0.001282 | 0.001282 | 0.0 | 0.16 Comm | 0.021897 | 0.021897 | 0.021897 | 0.0 | 2.72 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.10 Other | | 0.08593 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 89444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89444 -384.99423 -384.99423 -11.346786 -3.2660622 -10.480931 -20.293365 -384.99423 0 89500 -384.99424 -384.99424 -0.040095386 -0.13228744 -0.33705894 0.34906022 -384.99424 0 89600 -384.99424 -384.99424 -0.10719892 -0.065939816 -0.12755034 -0.12810662 -384.99424 0 89700 -384.99424 -384.99424 0.001388777 0.0011341126 -0.021786474 0.024818692 -384.99424 0 89800 -384.99424 -384.99424 -8.8618897e-05 0.002030134 0.00048699719 -0.0027829879 -384.99424 0 89900 -384.99424 -384.99424 -1.3835277e-07 -2.8788136e-06 7.5429632e-07 1.7094589e-06 -384.99424 0 89969 -384.99424 -384.99424 -1.466495e-07 -2.3421668e-07 -1.8041519e-07 -2.5316626e-08 -384.99424 0 Loop time of 0.686471 on 1 procs for 525 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 = -384.994232341 -384.994235214 -384.994235214 Force two-norm initial, final = 0.0186196 2.30154e-10 Force max component initial, final = 0.0156491 1.80613e-10 Final line search alpha, max atom move = 1 1.80613e-10 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59137 | 0.59137 | 0.59137 | 0.0 | 86.15 Neigh | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.15 Comm | 0.018839 | 0.018839 | 0.018839 | 0.0 | 2.74 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.09 Other | | 0.07445 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 89969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89969 -384.99612 -384.99612 -12.495546 -3.6144169 -11.556862 -22.315359 -384.99612 0 90000 -384.99612 -384.99612 -0.65123634 -2.6280477 1.5026485 -0.82830985 -384.99612 0 90100 -384.99612 -384.99612 0.018519845 0.017990927 0.042476752 -0.0049081429 -384.99612 0 90200 -384.99612 -384.99612 0.0047890982 0.0061407514 0.0035896137 0.0046369293 -384.99612 0 90300 -384.99612 -384.99612 0.00031435772 0.0011477836 -0.0022830644 0.002078354 -384.99612 0 90400 -384.99612 -384.99612 8.5770137e-08 -4.8675525e-07 9.013802e-07 -1.5731453e-07 -384.99612 0 90500 -384.99612 -384.99612 1.2432162e-09 1.013585e-09 1.2957691e-11 2.7031061e-09 -384.99612 0 90520 -384.99612 -384.99612 -6.4100528e-10 1.7898451e-09 2.1234955e-09 -5.8363565e-09 -384.99612 0 Loop time of 0.710963 on 1 procs for 551 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 = -384.996120884 -384.996124387 -384.996124387 Force two-norm initial, final = 0.0204984 5.84811e-12 Force max component initial, final = 0.0172082 4.50062e-12 Final line search alpha, max atom move = 1 4.50062e-12 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62416 | 0.62416 | 0.62416 | 0.0 | 87.79 Neigh | 0.001317 | 0.001317 | 0.001317 | 0.0 | 0.19 Comm | 0.019416 | 0.019416 | 0.019416 | 0.0 | 2.73 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.09 Other | | 0.06523 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 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 : 90520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90520 -384.99819 -384.99819 -13.869865 -3.975526 -12.993597 -24.640471 -384.99819 0 90600 -384.9982 -384.9982 -0.40066286 -0.60639106 -0.17048711 -0.42511041 -384.9982 0 90700 -384.9982 -384.9982 0.054386741 0.068741237 0.083961597 0.010457388 -384.9982 0 90800 -384.9982 -384.9982 -0.019795362 0.012436031 -0.028495763 -0.043326353 -384.9982 0 90900 -384.9982 -384.9982 0.00036976873 7.379471e-05 0.00018827259 0.00084723888 -384.9982 0 91000 -384.9982 -384.9982 -2.7935961e-05 -1.2478597e-05 -2.2423474e-05 -4.8905811e-05 -384.9982 0 91076 -384.9982 -384.9982 6.3633985e-11 -7.8316551e-09 -4.1215346e-09 1.2144092e-08 -384.9982 0 Loop time of 0.71916 on 1 procs for 556 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 = -384.998194014 -384.998198291 -384.998198291 Force two-norm initial, final = 0.0227091 2.89629e-11 Force max component initial, final = 0.0190009 9.36461e-12 Final line search alpha, max atom move = 1 9.36461e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62702 | 0.62702 | 0.62702 | 0.0 | 87.19 Neigh | 0.0027425 | 0.0027425 | 0.0027425 | 0.0 | 0.38 Comm | 0.02031 | 0.02031 | 0.02031 | 0.0 | 2.82 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.09 Other | | 0.0683 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91076 -385.00044 -385.00044 -15.476126 -4.4898673 -14.488309 -27.450203 -385.00044 0 91100 -385.00045 -385.00045 1.6485622 2.7991777 -3.8955132 6.042022 -385.00045 0 91200 -385.00045 -385.00045 0.043480228 0.029489085 0.011243612 0.089707986 -385.00045 0 91300 -385.00045 -385.00045 -0.0030733438 -0.0051720204 0.0038880675 -0.0079360784 -385.00045 0 91400 -385.00045 -385.00045 -0.0030125499 -0.00033885524 -0.0026123031 -0.0060864913 -385.00045 0 91500 -385.00045 -385.00045 -1.5901968e-05 0.00013179719 -0.00030609967 0.00012659658 -385.00045 0 91600 -385.00045 -385.00045 -6.9778414e-09 -4.9169058e-09 -5.6076368e-09 -1.0408982e-08 -385.00045 0 91636 -385.00045 -385.00045 3.5022565e-09 2.8656742e-09 4.2711885e-09 3.3699069e-09 -385.00045 0 Loop time of 0.82222 on 1 procs for 560 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.000442245 -385.000447395 -385.000447395 Force two-norm initial, final = 0.0252709 5.25755e-12 Force max component initial, final = 0.0211672 3.29352e-12 Final line search alpha, max atom move = 1 3.29352e-12 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71147 | 0.71147 | 0.71147 | 0.0 | 86.53 Neigh | 0.0035388 | 0.0035388 | 0.0035388 | 0.0 | 0.43 Comm | 0.027345 | 0.027345 | 0.027345 | 0.0 | 3.33 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.08 Other | | 0.07906 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 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 : 91636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91636 -385.00286 -385.00286 -16.505107 -4.2780792 -15.733434 -29.503809 -385.00286 0 91700 -385.00286 -385.00286 -1.8388526 -1.4151373 -0.068718603 -4.0327018 -385.00286 0 91800 -385.00286 -385.00286 -0.024018727 0.025888641 0.25993434 -0.35787916 -385.00286 0 91900 -385.00286 -385.00286 0.020825214 0.02706592 -0.0045820295 0.03999175 -385.00286 0 92000 -385.00286 -385.00286 9.409045e-05 0.0010143001 -0.0028496214 0.0021175926 -385.00286 0 92100 -385.00286 -385.00286 -2.155885e-06 -2.0436018e-06 -2.0431476e-06 -2.3809054e-06 -385.00286 0 92179 -385.00286 -385.00286 -1.445509e-08 -1.6897358e-08 -1.4711452e-08 -1.1756461e-08 -385.00286 0 Loop time of 0.741097 on 1 procs for 543 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 = -385.002856284 -385.002862208 -385.002862208 Force two-norm initial, final = 0.0271599 2.46916e-11 Force max component initial, final = 0.0227504 1.30293e-11 Final line search alpha, max atom move = 1 1.30293e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65247 | 0.65247 | 0.65247 | 0.0 | 88.04 Neigh | 0.002928 | 0.002928 | 0.002928 | 0.0 | 0.40 Comm | 0.019513 | 0.019513 | 0.019513 | 0.0 | 2.63 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.09 Other | | 0.06543 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 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 : 92179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92179 -385.00543 -385.00543 -17.672196 -4.2723343 -16.872659 -31.871594 -385.00543 0 92200 -385.00543 -385.00543 0.62493626 1.1291482 -0.27909682 1.0247574 -385.00543 0 92300 -385.00543 -385.00543 0.3701593 0.31442609 0.49767675 0.29837504 -385.00543 0 92400 -385.00543 -385.00543 -0.011979174 0.0075641614 0.014702597 -0.058204279 -385.00543 0 92500 -385.00543 -385.00543 -0.009175713 -0.055380023 0.016779193 0.011073691 -385.00543 0 92559 -385.00543 -385.00543 0.0087295307 -0.0037297482 0.013725754 0.016192586 -385.00543 0 Loop time of 0.460481 on 1 procs for 380 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 = -385.005426301 -385.005433119 -385.005433119 Force two-norm initial, final = 0.0292403 2.7038e-05 Force max component initial, final = 0.0245758 1.24859e-05 Final line search alpha, max atom move = 1 1.24859e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40117 | 0.40117 | 0.40117 | 0.0 | 87.12 Neigh | 0.0032971 | 0.0032971 | 0.0032971 | 0.0 | 0.72 Comm | 0.012987 | 0.012987 | 0.012987 | 0.0 | 2.82 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.10 Other | | 0.04249 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 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 : 92559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92559 -385.00814 -385.00814 -18.427557 -3.8006159 -17.983449 -33.498605 -385.00814 0 92600 -385.00815 -385.00815 -3.7363269 -3.3005186 -1.9456407 -5.9628214 -385.00815 0 92700 -385.00815 -385.00815 0.19778714 0.15076398 -0.17167207 0.61426952 -385.00815 0 92800 -385.00815 -385.00815 -0.01911802 -0.0081447625 0.015613938 -0.064823236 -385.00815 0 92900 -385.00815 -385.00815 -0.021358448 -0.03704447 -0.051767959 0.024737085 -385.00815 0 93000 -385.00815 -385.00815 5.6865165e-05 0.00010413853 9.9550235e-05 -3.3093274e-05 -385.00815 0 93100 -385.00815 -385.00815 1.7328088e-05 2.49689e-05 9.2118362e-06 1.7803528e-05 -385.00815 0 93183 -385.00815 -385.00815 -1.2326075e-07 -1.2037622e-07 -1.1742408e-07 -1.3198196e-07 -385.00815 0 Loop time of 0.921842 on 1 procs for 624 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 = -385.008142864 -385.008150494 -385.008150494 Force two-norm initial, final = 0.0307829 1.81494e-10 Force max component initial, final = 0.0258299 1.01768e-10 Final line search alpha, max atom move = 1 1.01768e-10 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80208 | 0.80208 | 0.80208 | 0.0 | 87.01 Neigh | 0.00349 | 0.00349 | 0.00349 | 0.0 | 0.38 Comm | 0.030697 | 0.030697 | 0.030697 | 0.0 | 3.33 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.08 Other | | 0.08468 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 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 : 93183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93183 -385.011 -385.011 -19.371391 -3.4174446 -19.355606 -35.341123 -385.011 0 93200 -385.011 -385.011 -6.5307291 -16.098044 -2.9812644 -0.51287887 -385.011 0 93300 -385.01101 -385.01101 0.021100075 0.27344725 -0.11979915 -0.090347877 -385.01101 0 93400 -385.01101 -385.01101 -0.0030474146 -0.0021406355 -0.00090423404 -0.0060973743 -385.01101 0 93500 -385.01101 -385.01101 -0.001788275 -0.0023931804 0.0030636505 -0.0060352951 -385.01101 0 93600 -385.01101 -385.01101 -5.2575841e-07 -3.1443366e-07 -7.9824051e-07 -4.6460105e-07 -385.01101 0 93700 -385.01101 -385.01101 8.3903746e-09 5.0247845e-08 -5.5963739e-09 -1.9480347e-08 -385.01101 0 93755 -385.01101 -385.01101 1.2542212e-09 1.524834e-09 1.2688319e-09 9.689978e-10 -385.01101 0 Loop time of 0.784853 on 1 procs for 572 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 = -385.010996666 -385.011005101 -385.011005101 Force two-norm initial, final = 0.0325755 2.00368e-12 Force max component initial, final = 0.02725 1.17571e-12 Final line search alpha, max atom move = 1 1.17571e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69163 | 0.69163 | 0.69163 | 0.0 | 88.12 Neigh | 0.0039535 | 0.0039535 | 0.0039535 | 0.0 | 0.50 Comm | 0.020347 | 0.020347 | 0.020347 | 0.0 | 2.59 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.09 Other | | 0.06812 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 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 : 93755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93755 -385.01398 -385.01398 -20.596201 -2.7609905 -20.89983 -38.127783 -385.01398 0 93800 -385.01399 -385.01399 1.1732202 0.90259197 0.48837717 2.1286913 -385.01399 0 93900 -385.01399 -385.01399 -0.027502822 0.023948146 -0.072860756 -0.033595856 -385.01399 0 94000 -385.01399 -385.01399 -0.03500702 -0.044152039 -0.028335245 -0.032533777 -385.01399 0 94048 -385.01399 -385.01399 -0.076834728 -0.088941253 -0.044567047 -0.096995883 -385.01399 0 Loop time of 0.416246 on 1 procs for 293 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.013977776 -385.013987335 -385.013987335 Force two-norm initial, final = 0.0350457 0.000111963 Force max component initial, final = 0.0293981 7.47879e-05 Final line search alpha, max atom move = 1 7.47879e-05 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3631 | 0.3631 | 0.3631 | 0.0 | 87.23 Neigh | 0.0066545 | 0.0066545 | 0.0066545 | 0.0 | 1.60 Comm | 0.010894 | 0.010894 | 0.010894 | 0.0 | 2.62 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.09 Other | | 0.03511 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 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 : 94048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94048 -385.01708 -385.01708 -20.813159 -1.5708648 -21.857008 -39.011604 -385.01708 0 94100 -385.01709 -385.01709 0.66082627 0.97432381 0.83689636 0.17125865 -385.01709 0 94200 -385.01709 -385.01709 -0.27073011 -0.079934351 -0.16996548 -0.56229051 -385.01709 0 94300 -385.01709 -385.01709 -0.17668582 -0.22703752 -0.23373664 -0.069283291 -385.01709 0 94400 -385.01709 -385.01709 0.0039225599 -0.0011973524 -0.010035405 0.023000437 -385.01709 0 94500 -385.01709 -385.01709 0.00013396651 1.1502925e-05 -0.00017589233 0.00056628895 -385.01709 0 94600 -385.01709 -385.01709 1.2842999e-05 1.9575964e-05 1.2186525e-05 6.7665064e-06 -385.01709 0 94700 -385.01709 -385.01709 2.0038361e-07 -5.2927564e-07 1.9366343e-06 -8.0620787e-07 -385.01709 0 94800 -385.01709 -385.01709 3.0064847e-08 3.3661829e-08 2.8939053e-08 2.759366e-08 -385.01709 0 94839 -385.01709 -385.01709 3.9588066e-08 5.1651159e-08 5.9774107e-09 6.1135629e-08 -385.01709 0 Loop time of 1.44366 on 1 procs for 791 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 = -385.017077501 -385.017087694 -385.017087694 Force two-norm initial, final = 0.0360247 6.21297e-11 Force max component initial, final = 0.0300789 4.71371e-11 Final line search alpha, max atom move = 1 4.71371e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2296 | 1.2296 | 1.2296 | 0.0 | 85.18 Neigh | 0.0066869 | 0.0066869 | 0.0066869 | 0.0 | 0.46 Comm | 0.05845 | 0.05845 | 0.05845 | 0.0 | 4.05 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.06 Other | | 0.1478 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 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 : 94839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94839 -385.02029 -385.02029 -21.315184 -0.222517 -22.880662 -40.842373 -385.02029 0 94900 -385.0203 -385.0203 0.43674226 1.4657386 -0.77178735 0.61627553 -385.0203 0 95000 -385.0203 -385.0203 -0.02546395 -0.022876851 -0.024365257 -0.029149742 -385.0203 0 95100 -385.0203 -385.0203 -0.0060624088 -0.0094249437 -0.0081197486 -0.00064253399 -385.0203 0 95200 -385.0203 -385.0203 1.8614347e-06 -1.349598e-06 6.0584018e-06 8.7550025e-07 -385.0203 0 95237 -385.0203 -385.0203 -1.729365e-05 -4.6380272e-05 -4.5035125e-05 3.9534446e-05 -385.0203 0 Loop time of 0.629898 on 1 procs for 398 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 = -385.020286355 -385.020297369 -385.020297369 Force two-norm initial, final = 0.0376744 5.97241e-08 Force max component initial, final = 0.0314898 3.57584e-08 Final line search alpha, max atom move = 1 3.57584e-08 Iterations, force evaluations = 398 795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54928 | 0.54928 | 0.54928 | 0.0 | 87.20 Neigh | 0.0039399 | 0.0039399 | 0.0039399 | 0.0 | 0.63 Comm | 0.014027 | 0.014027 | 0.014027 | 0.0 | 2.23 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.08 Other | | 0.06208 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 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 : 95237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95237 -385.0236 -385.0236 -21.711261 1.3086793 -24.175892 -42.266572 -385.0236 0 95300 -385.02361 -385.02361 -0.97235387 -1.2599688 -2.0130658 0.35597301 -385.02361 0 95400 -385.02361 -385.02361 0.4831531 0.77675964 -0.016708567 0.68940821 -385.02361 0 95500 -385.02361 -385.02361 -0.14486269 -0.16147721 -0.07785154 -0.19525932 -385.02361 0 95600 -385.02361 -385.02361 -0.0055522439 -0.010815094 -0.0054904267 -0.000351211 -385.02361 0 95700 -385.02361 -385.02361 0.00017791051 0.003169518 0.00061008533 -0.0032458718 -385.02361 0 95800 -385.02361 -385.02361 -7.6827924e-05 -7.2602214e-05 -0.00010983537 -4.8046193e-05 -385.02361 0 95900 -385.02361 -385.02361 1.1772413e-05 1.4772559e-05 8.8372107e-06 1.1707468e-05 -385.02361 0 96000 -385.02361 -385.02361 -1.9826755e-08 1.3177474e-07 1.2516412e-07 -3.1641912e-07 -385.02361 0 96047 -385.02361 -385.02361 -3.0227725e-09 3.5659074e-10 5.6899175e-08 -6.6324083e-08 -385.02361 0 Loop time of 1.03542 on 1 procs for 810 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 = -385.023595242 -385.023607095 -385.023607095 Force two-norm initial, final = 0.0391848 6.81452e-11 Force max component initial, final = 0.0325871 5.11354e-11 Final line search alpha, max atom move = 1 5.11354e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90544 | 0.90544 | 0.90544 | 0.0 | 87.45 Neigh | 0.0047574 | 0.0047574 | 0.0047574 | 0.0 | 0.46 Comm | 0.028472 | 0.028472 | 0.028472 | 0.0 | 2.75 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.09 Other | | 0.09558 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 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 : 96047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96047 -385.027 -385.027 -21.783824 3.0620596 -25.232949 -43.180582 -385.027 0 96100 -385.02701 -385.02701 0.32748717 -0.87854605 0.41491566 1.4460919 -385.02701 0 96200 -385.02701 -385.02701 0.055075407 0.17783951 -0.137358 0.12474471 -385.02701 0 96300 -385.02701 -385.02701 0.085878785 0.14179903 0.13690421 -0.021066878 -385.02701 0 96400 -385.02701 -385.02701 0.0055452784 -0.083758488 0.046147035 0.054247289 -385.02701 0 96500 -385.02701 -385.02701 6.9779247e-05 0.00013855632 -5.1276512e-06 7.5909072e-05 -385.02701 0 96600 -385.02701 -385.02701 1.0970758e-05 1.3291951e-05 7.4844738e-06 1.2135849e-05 -385.02701 0 96621 -385.02701 -385.02701 -3.9206023e-06 -4.0990914e-06 -4.27187e-06 -3.3908455e-06 -385.02701 0 Loop time of 0.766659 on 1 procs for 574 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.026995801 -385.027008263 -385.027008263 Force two-norm initial, final = 0.0402997 5.31131e-09 Force max component initial, final = 0.033291 3.29344e-09 Final line search alpha, max atom move = 1 3.29344e-09 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67477 | 0.67477 | 0.67477 | 0.0 | 88.01 Neigh | 0.003818 | 0.003818 | 0.003818 | 0.0 | 0.50 Comm | 0.020421 | 0.020421 | 0.020421 | 0.0 | 2.66 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.09 Other | | 0.06683 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96621 -385.03048 -385.03048 -22.074012 4.7537377 -26.441471 -44.534302 -385.03048 0 96700 -385.03049 -385.03049 -0.17483893 -0.45046995 -0.23587456 0.16182771 -385.03049 0 96800 -385.03049 -385.03049 0.00070756765 0.028223818 -0.032553844 0.0064527288 -385.03049 0 96900 -385.03049 -385.03049 0.00043238291 -0.0083196471 0.011637236 -0.00202044 -385.03049 0 97000 -385.03049 -385.03049 0.0011278931 0.00057488209 0.0054998449 -0.0026910475 -385.03049 0 97100 -385.03049 -385.03049 -1.2211674e-06 -1.5137819e-06 -1.4008917e-06 -7.4882857e-07 -385.03049 0 97124 -385.03049 -385.03049 2.8913344e-07 3.2148933e-07 2.3802138e-07 3.0788962e-07 -385.03049 0 Loop time of 0.720753 on 1 procs for 503 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 = -385.030478398 -385.030491566 -385.030491566 Force two-norm initial, final = 0.0417928 6.31645e-10 Force max component initial, final = 0.0343339 2.47845e-10 Final line search alpha, max atom move = 1 2.47845e-10 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62872 | 0.62872 | 0.62872 | 0.0 | 87.23 Neigh | 0.0039685 | 0.0039685 | 0.0039685 | 0.0 | 0.55 Comm | 0.019667 | 0.019667 | 0.019667 | 0.0 | 2.73 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.08 Other | | 0.06774 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 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 : 97124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97124 -385.03403 -385.03403 -21.673166 7.2253472 -27.249515 -44.995331 -385.03403 0 97200 -385.03405 -385.03405 0.51089819 0.40962894 0.70648378 0.41658185 -385.03405 0 97300 -385.03405 -385.03405 0.0076232829 -0.025383397 -0.089951085 0.13820433 -385.03405 0 97400 -385.03405 -385.03405 -0.0039516642 0.019936876 -0.0060160597 -0.025775809 -385.03405 0 97453 -385.03405 -385.03405 -0.00025311103 -0.003445652 -0.011527004 0.014213322 -385.03405 0 Loop time of 0.339857 on 1 procs for 329 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 = -385.034034237 -385.034047802 -385.034047802 Force two-norm initial, final = 0.042632 1.9562e-05 Force max component initial, final = 0.0346886 1.09577e-05 Final line search alpha, max atom move = 1 1.09577e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29877 | 0.29877 | 0.29877 | 0.0 | 87.91 Neigh | 0.0025535 | 0.0025535 | 0.0025535 | 0.0 | 0.75 Comm | 0.0092905 | 0.0092905 | 0.0092905 | 0.0 | 2.73 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.10 Other | | 0.02884 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 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 : 97453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97453 -385.03765 -385.03765 -21.431739 9.7374101 -28.257503 -45.775123 -385.03765 0 97500 -385.03767 -385.03767 0.10070305 0.67453625 1.5652591 -1.9376862 -385.03767 0 97600 -385.03767 -385.03767 -0.29640501 -1.0087791 0.28375225 -0.16418814 -385.03767 0 97700 -385.03767 -385.03767 -0.16145815 -0.029879681 -0.24033104 -0.21416373 -385.03767 0 97800 -385.03767 -385.03767 -0.061218843 -0.1220945 -0.046181242 -0.015380783 -385.03767 0 97900 -385.03767 -385.03767 0.00017300092 0.00019570944 0.00026436476 5.8928553e-05 -385.03767 0 98000 -385.03767 -385.03767 5.2995249e-06 5.1903066e-06 6.0169782e-06 4.6912898e-06 -385.03767 0 98006 -385.03767 -385.03767 4.0105675e-05 2.3666115e-05 4.2987788e-05 5.3663122e-05 -385.03767 0 Loop time of 0.587763 on 1 procs for 553 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 = -385.037654182 -385.037668048 -385.037668048 Force two-norm initial, final = 0.0438736 5.62548e-08 Force max component initial, final = 0.035289 4.13703e-08 Final line search alpha, max atom move = 1 4.13703e-08 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51669 | 0.51669 | 0.51669 | 0.0 | 87.91 Neigh | 0.0026422 | 0.0026422 | 0.0026422 | 0.0 | 0.45 Comm | 0.016309 | 0.016309 | 0.016309 | 0.0 | 2.77 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.09 Other | | 0.05147 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 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 : 98006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98006 -385.04133 -385.04133 -22.012638 11.950832 -29.886509 -48.102237 -385.04133 0 98100 -385.04134 -385.04134 -4.06102 -3.4083264 -4.4804743 -4.2942592 -385.04134 0 98200 -385.04134 -385.04134 0.0076849281 0.062542346 0.031082721 -0.070570283 -385.04134 0 98300 -385.04134 -385.04134 0.00085867978 -0.00065457362 0.00031101401 0.002919599 -385.04134 0 98400 -385.04134 -385.04134 9.0176011e-06 6.7668442e-06 1.081639e-05 9.4695691e-06 -385.04134 0 98462 -385.04134 -385.04134 -6.9213176e-08 -6.8628974e-08 -7.3435843e-08 -6.5574709e-08 -385.04134 0 Loop time of 0.843679 on 1 procs for 456 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 = -385.041328372 -385.041343217 -385.041343217 Force two-norm initial, final = 0.0464224 1.32508e-10 Force max component initial, final = 0.0370822 5.66115e-11 Final line search alpha, max atom move = 1 5.66115e-11 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71484 | 0.71484 | 0.71484 | 0.0 | 84.73 Neigh | 0.0055041 | 0.0055041 | 0.0055041 | 0.0 | 0.65 Comm | 0.029605 | 0.029605 | 0.029605 | 0.0 | 3.51 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.06 Other | | 0.09313 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 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 : 98462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98462 -385.04505 -385.04505 -22.125331 14.363739 -31.389193 -49.35054 -385.04505 0 98500 -385.04506 -385.04506 -4.0486142 -6.9195057 -4.0405918 -1.1857452 -385.04506 0 98600 -385.04506 -385.04506 -0.044181774 0.0081380242 0.0098056191 -0.15048896 -385.04506 0 98700 -385.04506 -385.04506 -0.016978953 -0.0032854043 -0.042760579 -0.0048908775 -385.04506 0 98800 -385.04506 -385.04506 0.014841658 0.013739595 0.022170853 0.008614526 -385.04506 0 98900 -385.04506 -385.04506 1.1023721e-06 2.8121532e-05 -3.6882382e-05 1.2067967e-05 -385.04506 0 99000 -385.04506 -385.04506 3.1456902e-08 5.332446e-08 6.7005041e-08 -2.5958794e-08 -385.04506 0 99005 -385.04506 -385.04506 -8.6205632e-09 4.6562484e-09 8.107739e-09 -3.8625677e-08 -385.04506 0 Loop time of 0.784562 on 1 procs for 543 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 = -385.045047335 -385.045063277 -385.045063277 Force two-norm initial, final = 0.0483061 7.31612e-11 Force max component initial, final = 0.0380437 2.97763e-11 Final line search alpha, max atom move = 1 2.97763e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68761 | 0.68761 | 0.68761 | 0.0 | 87.64 Neigh | 0.0093749 | 0.0093749 | 0.0093749 | 0.0 | 1.19 Comm | 0.020351 | 0.020351 | 0.020351 | 0.0 | 2.59 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.09 Other | | 0.0664 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 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 : 99005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99005 -385.0488 -385.0488 -22.248108 16.645275 -32.519242 -50.870358 -385.0488 0 99100 -385.04882 -385.04882 -0.43772711 0.7123079 0.64207592 -2.6675652 -385.04882 0 99182 -385.04882 -385.04882 0.035986449 0.048961732 0.044697753 0.014299862 -385.04882 0 Loop time of 0.230703 on 1 procs for 177 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 = -385.048801008 -385.048818038 -385.048818038 Force two-norm initial, final = 0.0501538 6.20153e-05 Force max component initial, final = 0.0392144 3.77412e-05 Final line search alpha, max atom move = 1 3.77412e-05 Iterations, force evaluations = 177 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19242 | 0.19242 | 0.19242 | 0.0 | 83.40 Neigh | 0.010855 | 0.010855 | 0.010855 | 0.0 | 4.71 Comm | 0.0068002 | 0.0068002 | 0.0068002 | 0.0 | 2.95 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.09 Other | | 0.02041 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 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 : 99182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99182 -385.05258 -385.05258 -21.150071 19.759934 -33.097903 -50.112242 -385.05258 0 99200 -385.05259 -385.05259 -3.1525978 -5.7170801 0.74201572 -4.482729 -385.05259 0 99300 -385.0526 -385.0526 -0.82825229 -2.4510729 -0.31457205 0.28088806 -385.0526 0 99400 -385.0526 -385.0526 0.054914256 0.081960482 0.035964106 0.046818178 -385.0526 0 99500 -385.0526 -385.0526 0.025554559 0.030449526 0.029556911 0.016657241 -385.0526 0 99600 -385.0526 -385.0526 -0.00097897693 0.0010383897 0.0021200328 -0.0060953533 -385.0526 0 99700 -385.0526 -385.0526 7.8789627e-05 -0.001067729 -6.2216645e-05 0.0013663145 -385.0526 0 99800 -385.0526 -385.0526 1.3303187e-05 1.1064586e-05 6.0733178e-05 -3.1888203e-05 -385.0526 0 99845 -385.0526 -385.0526 7.7883024e-06 8.3923278e-06 7.3535876e-06 7.6189919e-06 -385.0526 0 Loop time of 1.28349 on 1 procs for 663 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 = -385.052579816 -385.052596476 -385.052596476 Force two-norm initial, final = 0.0505645 1.22961e-08 Force max component initial, final = 0.0386292 6.46891e-09 Final line search alpha, max atom move = 1 6.46891e-09 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1294 | 1.1294 | 1.1294 | 0.0 | 87.99 Neigh | 0.0077732 | 0.0077732 | 0.0077732 | 0.0 | 0.61 Comm | 0.035577 | 0.035577 | 0.035577 | 0.0 | 2.77 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.06 Other | | 0.1098 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 99845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99845 -385.05637 -385.05637 -21.171405 21.999767 -34.32312 -51.190861 -385.05637 0 99900 -385.05639 -385.05639 1.3880999 1.075103 2.0768004 1.0123964 -385.05639 0 99992 -385.05639 -385.05639 -0.005299438 0.01509955 -0.02014772 -0.010850145 -385.05639 0 Loop time of 0.328012 on 1 procs for 147 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 = -385.056371413 -385.056388496 -385.056388496 Force two-norm initial, final = 0.0522783 3.5165e-05 Force max component initial, final = 0.0394598 1.55306e-05 Final line search alpha, max atom move = 1 1.55306e-05 Iterations, force evaluations = 147 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2717 | 0.2717 | 0.2717 | 0.0 | 82.83 Neigh | 0.021683 | 0.021683 | 0.021683 | 0.0 | 6.61 Comm | 0.020016 | 0.020016 | 0.020016 | 0.0 | 6.10 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.01 Modify | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.05 Other | | 0.01444 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 99992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99992 -385.06016 -385.06016 -20.333299 24.659986 -35.091123 -50.568759 -385.06016 0 100000 -385.06018 -385.06018 -6.9641624 -10.433583 -2.8348949 -7.624009 -385.06018 0 100100 -385.06018 -385.06018 0.56746122 0.89309553 0.016653184 0.79263495 -385.06018 0 100200 -385.06018 -385.06018 0.015792251 -0.012371791 6.1340358e-05 0.059687204 -385.06018 0 100248 -385.06018 -385.06018 0.021378185 0.0052850957 0.023595698 0.035253761 -385.06018 0 Loop time of 0.330176 on 1 procs for 256 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 = -385.060164464 -385.060182161 -385.060182161 Force two-norm initial, final = 0.05292 3.54375e-05 Force max component initial, final = 0.0389794 2.71746e-05 Final line search alpha, max atom move = 1 2.71746e-05 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26801 | 0.26801 | 0.26801 | 0.0 | 81.17 Neigh | 0.01263 | 0.01263 | 0.01263 | 0.0 | 3.83 Comm | 0.0082922 | 0.0082922 | 0.0082922 | 0.0 | 2.51 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.08 Other | | 0.04093 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 100248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100248 -385.06395 -385.06395 -19.008757 27.062378 -35.50511 -48.58354 -385.06395 0 100300 -385.06396 -385.06396 -0.90624004 -1.2444996 -1.2046934 -0.26952712 -385.06396 0 100400 -385.06397 -385.06397 -0.029179254 -0.097654407 -0.042393807 0.052510452 -385.06397 0 100500 -385.06397 -385.06397 0.0002982068 -0.0010973286 -8.0092114e-05 0.0020720411 -385.06397 0 100600 -385.06397 -385.06397 0.00020811737 -0.0037624952 0.00089526229 0.0034915851 -385.06397 0 100614 -385.06397 -385.06397 -0.00043962409 -3.4913303e-05 -0.00097152898 -0.00031242998 -385.06397 0 Loop time of 0.401791 on 1 procs for 366 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 = -385.063948394 -385.063965346 -385.063965346 Force two-norm initial, final = 0.0525664 1.1639e-06 Force max component initial, final = 0.0374483 7.4886e-07 Final line search alpha, max atom move = 1 7.4886e-07 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34747 | 0.34747 | 0.34747 | 0.0 | 86.48 Neigh | 0.0076342 | 0.0076342 | 0.0076342 | 0.0 | 1.90 Comm | 0.011041 | 0.011041 | 0.011041 | 0.0 | 2.75 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.09 Other | | 0.03522 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 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 : 100614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100614 -385.06771 -385.06771 -17.829443 29.512095 -35.740485 -47.259938 -385.06771 0 100700 -385.06772 -385.06772 0.19606021 0.57382058 0.042535147 -0.028175107 -385.06772 0 100800 -385.06773 -385.06773 0.12539166 0.20357803 0.22678189 -0.054184932 -385.06773 0 100900 -385.06773 -385.06773 -0.052060591 -0.035456984 -0.046772978 -0.07395181 -385.06773 0 101000 -385.06773 -385.06773 0.0076310764 0.0092985466 0.0069257223 0.0066689602 -385.06773 0 101100 -385.06773 -385.06773 -6.7684597e-05 0.00017859398 0.00023114755 -0.00061279532 -385.06773 0 101200 -385.06773 -385.06773 0.00022053944 0.000225057 0.00018794026 0.00024862104 -385.06773 0 101300 -385.06773 -385.06773 -1.0879962e-06 -6.0647208e-06 -1.9033357e-06 4.7040678e-06 -385.06773 0 101380 -385.06773 -385.06773 1.6995926e-07 1.4206254e-07 1.5867564e-07 2.0913961e-07 -385.06773 0 Loop time of 0.83815 on 1 procs for 766 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 = -385.067708998 -385.067725251 -385.067725251 Force two-norm initial, final = 0.0526035 2.3887e-10 Force max component initial, final = 0.0364273 1.61204e-10 Final line search alpha, max atom move = 1 1.61204e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74261 | 0.74261 | 0.74261 | 0.0 | 88.60 Neigh | 0.0029552 | 0.0029552 | 0.0029552 | 0.0 | 0.35 Comm | 0.021852 | 0.021852 | 0.021852 | 0.0 | 2.61 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.09 Other | | 0.06986 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 101380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101380 -385.07143 -385.07143 -16.40796 31.825137 -36.085905 -44.963111 -385.07143 0 101400 -385.07145 -385.07145 12.770862 18.880758 5.3818294 14.049999 -385.07145 0 101500 -385.07145 -385.07145 -0.74789192 -0.77951556 -1.4296318 -0.034528433 -385.07145 0 101600 -385.07145 -385.07145 0.013804596 0.012705091 0.0063300252 0.022378671 -385.07145 0 101700 -385.07145 -385.07145 0.00068501339 -0.00019734314 0.00041862781 0.0018337555 -385.07145 0 101800 -385.07145 -385.07145 -0.00082497915 -0.00083410066 -0.00064360435 -0.00099723245 -385.07145 0 101900 -385.07145 -385.07145 -3.1402398e-05 -4.5869429e-05 -1.3207263e-05 -3.5130502e-05 -385.07145 0 102000 -385.07145 -385.07145 -2.2529292e-08 -1.7991244e-07 9.2537494e-08 1.9787071e-08 -385.07145 0 102052 -385.07145 -385.07145 -6.9740378e-09 -6.603122e-09 -4.3160948e-09 -1.0002897e-08 -385.07145 0 Loop time of 0.791009 on 1 procs for 672 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 = -385.071433188 -385.071448546 -385.071448546 Force two-norm initial, final = 0.0522027 1.0935e-11 Force max component initial, final = 0.0346562 7.71004e-12 Final line search alpha, max atom move = 1 7.71004e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69619 | 0.69619 | 0.69619 | 0.0 | 88.01 Neigh | 0.002579 | 0.002579 | 0.002579 | 0.0 | 0.33 Comm | 0.018536 | 0.018536 | 0.018536 | 0.0 | 2.34 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.09 Other | | 0.07281 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 102052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102052 -385.07511 -385.07511 -16.100174 33.807706 -37.11873 -44.989498 -385.07511 0 102100 -385.07512 -385.07512 -4.7393946 -3.6275493 -0.52467291 -10.065962 -385.07512 0 102200 -385.07512 -385.07512 0.14438152 0.16825045 0.23280024 0.032093875 -385.07512 0 102300 -385.07512 -385.07512 0.030166424 0.070065484 0.015446235 0.0049875536 -385.07512 0 102400 -385.07512 -385.07512 0.0023890828 0.0064196483 -0.00015142891 0.00089902902 -385.07512 0 102500 -385.07512 -385.07512 1.0024745e-06 1.930968e-05 2.0483483e-05 -3.6785739e-05 -385.07512 0 102600 -385.07512 -385.07512 1.4188739e-08 1.7813978e-08 9.4070418e-09 1.5345197e-08 -385.07512 0 102616 -385.07512 -385.07512 7.9875412e-09 1.5791162e-08 -4.8219855e-09 1.2993447e-08 -385.07512 0 Loop time of 1.27887 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 = -385.075106543 -385.075121284 -385.075121284 Force two-norm initial, final = 0.0533792 1.64489e-11 Force max component initial, final = 0.0346759 1.21703e-11 Final line search alpha, max atom move = 1 1.21703e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1235 | 1.1235 | 1.1235 | 0.0 | 87.85 Neigh | 0.0047817 | 0.0047817 | 0.0047817 | 0.0 | 0.37 Comm | 0.017827 | 0.017827 | 0.017827 | 0.0 | 1.39 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.05 Other | | 0.1319 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22446 ave 22446 max 22446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22446 Ave neighs/atom = 193.5 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 : 102616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102616 -385.07871 -385.07871 -16.439618 35.614292 -38.80247 -46.130676 -385.07871 0 102700 -385.07873 -385.07873 -3.3445712 -4.4098501 -0.94209504 -4.6817684 -385.07873 0 102800 -385.07873 -385.07873 0.013801225 0.015301343 0.012068594 0.014033738 -385.07873 0 Loop time of 0.301116 on 1 procs for 184 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 = -385.078711932 -385.078727787 -385.078727787 Force two-norm initial, final = 0.055411 2.23062e-05 Force max component initial, final = 0.0355548 1.17926e-05 Final line search alpha, max atom move = 1 1.17926e-05 Iterations, force evaluations = 184 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27411 | 0.27411 | 0.27411 | 0.0 | 91.03 Neigh | 0.0030298 | 0.0030298 | 0.0030298 | 0.0 | 1.01 Comm | 0.0057011 | 0.0057011 | 0.0057011 | 0.0 | 1.89 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.07 Other | | 0.01804 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 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 : 102800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102800 -385.08224 -385.08224 -14.673677 37.513461 -38.579895 -42.954596 -385.08224 0 102900 -385.08225 -385.08225 -2.142302 -2.9057989 -1.2051437 -2.3159635 -385.08225 0 103000 -385.08225 -385.08225 -0.0029351111 -0.017285173 0.0024144989 0.0060653411 -385.08225 0 103100 -385.08225 -385.08225 -4.8796906e-05 -5.6029244e-05 9.5779547e-06 -9.9939429e-05 -385.08225 0 103200 -385.08225 -385.08225 2.8872609e-07 -2.1712858e-07 4.4248251e-09 1.078882e-06 -385.08225 0 103237 -385.08225 -385.08225 5.9690767e-08 5.9132504e-08 6.7281396e-08 5.26584e-08 -385.08225 0 Loop time of 0.466809 on 1 procs for 437 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 = -385.082236632 -385.082251195 -385.082251195 Force two-norm initial, final = 0.0543504 8.26535e-11 Force max component initial, final = 0.0331062 5.18564e-11 Final line search alpha, max atom move = 1 5.18564e-11 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40917 | 0.40917 | 0.40917 | 0.0 | 87.65 Neigh | 0.0039282 | 0.0039282 | 0.0039282 | 0.0 | 0.84 Comm | 0.012851 | 0.012851 | 0.012851 | 0.0 | 2.75 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.10 Other | | 0.04032 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 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 : 103237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103237 -385.08566 -385.08566 -13.389764 39.009616 -38.956315 -40.222593 -385.08566 0 103300 -385.08568 -385.08568 -0.5314395 -0.87878063 0.73409504 -1.4496329 -385.08568 0 103400 -385.08568 -385.08568 -0.18068494 -0.12963531 -0.20780522 -0.2046143 -385.08568 0 103500 -385.08568 -385.08568 -0.0038696896 -0.003689035 -0.0061851728 -0.0017348609 -385.08568 0 103600 -385.08568 -385.08568 -0.00089714289 -0.0036978122 -0.0034470276 0.0044534111 -385.08568 0 103700 -385.08568 -385.08568 -5.4871961e-06 -5.9275328e-06 -4.6709478e-06 -5.8631076e-06 -385.08568 0 103800 -385.08568 -385.08568 5.3864918e-09 3.247416e-08 3.4016056e-08 -5.033074e-08 -385.08568 0 103900 -385.08568 -385.08568 -1.2772528e-08 -1.0845861e-08 -1.0682448e-08 -1.6789275e-08 -385.08568 0 103904 -385.08568 -385.08568 -2.9085071e-09 -2.5014993e-09 -1.0383139e-09 -5.1857082e-09 -385.08568 0 Loop time of 0.728435 on 1 procs for 667 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 = -385.085663469 -385.085676117 -385.085676117 Force two-norm initial, final = 0.0537259 4.82984e-12 Force max component initial, final = 0.031 3.99674e-12 Final line search alpha, max atom move = 1 3.99674e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64154 | 0.64154 | 0.64154 | 0.0 | 88.07 Neigh | 0.0017407 | 0.0017407 | 0.0017407 | 0.0 | 0.24 Comm | 0.020626 | 0.020626 | 0.020626 | 0.0 | 2.83 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.10 Other | | 0.06369 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 103904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103904 -385.08897 -385.08897 -13.91483 39.980385 -40.335002 -41.389871 -385.08897 0 104000 -385.08899 -385.08899 -0.22974359 -0.4371143 -0.35165826 0.099541767 -385.08899 0 104100 -385.08899 -385.08899 0.17460798 0.37979837 0.29182172 -0.14779614 -385.08899 0 104200 -385.08899 -385.08899 0.0049801142 -0.024941332 -0.077495251 0.11737693 -385.08899 0 104300 -385.08899 -385.08899 -0.015814446 0.014323852 0.020646518 -0.082413706 -385.08899 0 104400 -385.08899 -385.08899 0.00070037949 0.0017464454 0.0011558201 -0.000801127 -385.08899 0 104500 -385.08899 -385.08899 -8.4690388e-05 1.3831534e-05 -1.7571912e-05 -0.00025033079 -385.08899 0 104600 -385.08899 -385.08899 -0.00012457691 -5.7782955e-05 -4.8169764e-05 -0.00026777802 -385.08899 0 104610 -385.08899 -385.08899 1.8279659e-08 -4.6556193e-08 1.3137865e-07 -2.9983475e-08 -385.08899 0 Loop time of 1.28863 on 1 procs for 706 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 = -385.088972987 -385.08898603 -385.08898603 Force two-norm initial, final = 0.05533 7.03811e-09 Force max component initial, final = 0.0318991 1.72379e-09 Final line search alpha, max atom move = 0.5 8.61894e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1935 | 1.1935 | 1.1935 | 0.0 | 92.62 Neigh | 0.00387 | 0.00387 | 0.00387 | 0.0 | 0.30 Comm | 0.021661 | 0.021661 | 0.021661 | 0.0 | 1.68 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.06 Other | | 0.06873 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 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 : 104610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104610 -385.09215 -385.09215 -13.633393 40.833964 -41.270676 -40.463468 -385.09215 0 104700 -385.09216 -385.09216 0.301919 1.0904793 -0.16897847 -0.015743861 -385.09216 0 104800 -385.09216 -385.09216 -0.0077580738 0.24038723 -0.13647657 -0.12718488 -385.09216 0 104900 -385.09216 -385.09216 0.0003798349 0.0088734806 -0.018796512 0.011062536 -385.09216 0 105000 -385.09216 -385.09216 4.498834e-08 1.5082396e-06 1.3170151e-06 -2.6902896e-06 -385.09216 0 105100 -385.09216 -385.09216 -8.5774334e-08 5.1111571e-08 -1.1127652e-07 -1.9715806e-07 -385.09216 0 105137 -385.09216 -385.09216 1.3177609e-08 2.5629081e-08 1.7236732e-08 -3.3329858e-09 -385.09216 0 Loop time of 0.581425 on 1 procs for 527 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 = -385.092148345 -385.092161167 -385.092161167 Force two-norm initial, final = 0.0556617 2.41173e-11 Force max component initial, final = 0.0318068 1.97506e-11 Final line search alpha, max atom move = 1 1.97506e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51269 | 0.51269 | 0.51269 | 0.0 | 88.18 Neigh | 0.0051258 | 0.0051258 | 0.0051258 | 0.0 | 0.88 Comm | 0.015295 | 0.015295 | 0.015295 | 0.0 | 2.63 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.09 Other | | 0.04768 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22494 ave 22494 max 22494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22494 Ave neighs/atom = 193.914 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 : 105137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105137 -385.09517 -385.09517 -13.221893 41.467137 -41.924858 -39.207957 -385.09517 0 105200 -385.09518 -385.09518 -1.0381147 -2.933479 -0.33921451 0.15834932 -385.09518 0 105300 -385.09518 -385.09518 -0.051531689 0.26202889 -0.46673449 0.05011053 -385.09518 0 105400 -385.09518 -385.09518 -0.004020863 0.035948738 -0.046670204 -0.0013411236 -385.09518 0 105500 -385.09518 -385.09518 0.0016242371 0.0036925315 0.0037336311 -0.0025534515 -385.09518 0 105555 -385.09518 -385.09518 -2.6456464e-06 -0.0025198792 0.0020301442 0.00048179811 -385.09518 0 Loop time of 0.434304 on 1 procs for 418 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 = -385.095170189 -385.095182388 -385.095182388 Force two-norm initial, final = 0.0556111 2.77544e-06 Force max component initial, final = 0.0323104 1.94187e-06 Final line search alpha, max atom move = 1 1.94187e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38218 | 0.38218 | 0.38218 | 0.0 | 88.00 Neigh | 0.0029624 | 0.0029624 | 0.0029624 | 0.0 | 0.68 Comm | 0.011841 | 0.011841 | 0.011841 | 0.0 | 2.73 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.10 Other | | 0.03682 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22494 ave 22494 max 22494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22494 Ave neighs/atom = 193.914 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 : 105555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105555 -385.09802 -385.09802 -11.085532 42.253421 -41.292699 -34.217317 -385.09802 0 105600 -385.09803 -385.09803 -1.1232831 -0.92932812 -1.3153188 -1.1252024 -385.09803 0 105700 -385.09803 -385.09803 -0.065053324 -0.073062526 -0.091413642 -0.030683804 -385.09803 0 105800 -385.09803 -385.09803 -0.06791884 -0.18032523 0.010293333 -0.033724618 -385.09803 0 105900 -385.09803 -385.09803 -0.0081443812 -0.010120428 -0.00015739474 -0.014155321 -385.09803 0 106000 -385.09803 -385.09803 -1.0870699e-05 -7.2930647e-06 -1.4010871e-05 -1.1308162e-05 -385.09803 0 106100 -385.09803 -385.09803 -3.5846071e-09 -2.8835981e-08 3.1890297e-08 -1.3808137e-08 -385.09803 0 106148 -385.09803 -385.09803 -2.6584335e-09 -1.5583963e-08 2.5973177e-09 5.0113444e-09 -385.09803 0 Loop time of 1.11674 on 1 procs for 593 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 = -385.098019696 -385.098029592 -385.098029592 Force two-norm initial, final = 0.0534363 1.93794e-11 Force max component initial, final = 0.0325631 1.20091e-11 Final line search alpha, max atom move = 1 1.20091e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95376 | 0.95376 | 0.95376 | 0.0 | 85.41 Neigh | 0.001744 | 0.001744 | 0.001744 | 0.0 | 0.16 Comm | 0.070535 | 0.070535 | 0.070535 | 0.0 | 6.32 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.06 Other | | 0.08989 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4527 ave 4527 max 4527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22494 ave 22494 max 22494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22494 Ave neighs/atom = 193.914 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 : 106148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106148 -385.10068 -385.10068 -9.4708496 42.705502 -40.905702 -30.212348 -385.10068 0 106200 -385.10069 -385.10069 -0.2399587 -0.45105426 -0.43695699 0.16813516 -385.10069 0 106300 -385.10069 -385.10069 -0.091016508 -0.059288132 -0.03414189 -0.1796195 -385.10069 0 106400 -385.10069 -385.10069 0.065487217 0.01712672 0.12000199 0.059332943 -385.10069 0 106500 -385.10069 -385.10069 -0.028704001 -0.053977994 -0.031120853 -0.0010131576 -385.10069 0 106600 -385.10069 -385.10069 -0.00050791818 -0.00045223813 -0.00052120746 -0.00055030896 -385.10069 0 106700 -385.10069 -385.10069 -3.7593527e-06 -5.5692877e-06 -3.2602279e-06 -2.4485424e-06 -385.10069 0 106800 -385.10069 -385.10069 1.392506e-08 2.0404902e-08 2.5100385e-08 -3.730109e-09 -385.10069 0 106825 -385.10069 -385.10069 -8.8102912e-11 2.0207602e-09 1.0134037e-09 -3.2984726e-09 -385.10069 0 Loop time of 1.05358 on 1 procs for 677 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 = -385.100678609 -385.100686706 -385.100686706 Force two-norm initial, final = 0.0518341 5.52974e-12 Force max component initial, final = 0.0329111 2.542e-12 Final line search alpha, max atom move = 1 2.542e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87013 | 0.87013 | 0.87013 | 0.0 | 82.59 Neigh | 0.0027046 | 0.0027046 | 0.0027046 | 0.0 | 0.26 Comm | 0.040125 | 0.040125 | 0.040125 | 0.0 | 3.81 Output | 0.015888 | 0.015888 | 0.015888 | 0.0 | 1.51 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.08 Other | | 0.1239 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4527 ave 4527 max 4527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22494 ave 22494 max 22494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22494 Ave neighs/atom = 193.914 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 : 106825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106825 -385.10313 -385.10313 -9.988118 42.887283 -42.444555 -30.407081 -385.10313 0 106900 -385.10313 -385.10313 -0.34985952 -0.73740117 -0.6646664 0.35248903 -385.10313 0 107000 -385.10313 -385.10313 -0.094179759 -0.31091605 -0.26704894 0.29542571 -385.10313 0 107100 -385.10313 -385.10313 -0.3846069 -0.59602999 -0.33955036 -0.21824035 -385.10313 0 107200 -385.10313 -385.10313 -0.0096170326 -0.038020695 0.0059218895 0.0032477075 -385.10313 0 107300 -385.10313 -385.10313 -0.0089235272 -0.033818296 0.034073013 -0.027025298 -385.10313 0 107400 -385.10313 -385.10313 -0.0035129192 0.0015154599 -0.0068502909 -0.0052039264 -385.10313 0 107500 -385.10313 -385.10313 -0.00037308748 -0.0023462916 0.00074959209 0.00047743705 -385.10313 0 107600 -385.10313 -385.10313 1.5601574e-07 -1.682698e-05 1.3511725e-05 3.7833027e-06 -385.10313 0 107700 -385.10313 -385.10313 3.1680264e-08 2.5845229e-08 4.8000066e-08 2.1195497e-08 -385.10313 0 107717 -385.10313 -385.10313 -3.179202e-10 8.4763391e-10 -7.7783054e-10 -1.023564e-09 -385.10313 0 Loop time of 1.1251 on 1 procs for 892 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 = -385.103126837 -385.103134729 -385.103134729 Force two-norm initial, final = 0.0527514 2.08703e-12 Force max component initial, final = 0.0330508 7.8881e-13 Final line search alpha, max atom move = 1 7.8881e-13 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98726 | 0.98726 | 0.98726 | 0.0 | 87.75 Neigh | 0.001332 | 0.001332 | 0.001332 | 0.0 | 0.12 Comm | 0.031024 | 0.031024 | 0.031024 | 0.0 | 2.76 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.09 Other | | 0.1043 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4527 ave 4527 max 4527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22494 ave 22494 max 22494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22494 Ave neighs/atom = 193.914 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 : 107717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107717 -385.10534 -385.10534 -11.589644 42.889491 -44.795838 -32.862584 -385.10534 0 107800 -385.10535 -385.10535 0.5369432 0.7234327 0.81410745 0.073289459 -385.10535 0 107900 -385.10535 -385.10535 0.055920591 -0.21790101 0.35413072 0.031532056 -385.10535 0 108000 -385.10535 -385.10535 -0.055261944 0.017484136 -0.04940856 -0.13386141 -385.10535 0 108100 -385.10535 -385.10535 -0.0028271885 -0.03298898 -0.0063238128 0.030831227 -385.10535 0 108200 -385.10535 -385.10535 0.00050039808 0.00039771884 0.0007144389 0.00038903649 -385.10535 0 108300 -385.10535 -385.10535 4.4369116e-05 3.8328383e-05 5.9415848e-05 3.5363117e-05 -385.10535 0 108374 -385.10535 -385.10535 -8.8349951e-06 -7.4394601e-06 -6.8359949e-06 -1.222953e-05 -385.10535 0 Loop time of 1.12052 on 1 procs for 657 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 = -385.105340249 -385.105349252 -385.105349252 Force two-norm initial, final = 0.0548056 1.47543e-08 Force max component initial, final = 0.0345212 9.4246e-09 Final line search alpha, max atom move = 1 9.4246e-09 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99894 | 0.99894 | 0.99894 | 0.0 | 89.15 Neigh | 0.001332 | 0.001332 | 0.001332 | 0.0 | 0.12 Comm | 0.023851 | 0.023851 | 0.023851 | 0.0 | 2.13 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.07 Other | | 0.09544 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22494 ave 22494 max 22494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22494 Ave neighs/atom = 193.914 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 : 108374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108374 -385.1073 -385.1073 -6.5885756 44.241061 -42.180537 -21.826251 -385.1073 0 108400 -385.10731 -385.10731 0.19903322 0.72841027 1.4345509 -1.5658615 -385.10731 0 108500 -385.10731 -385.10731 -0.12940524 0.055715157 0.0063614116 -0.45029228 -385.10731 0 108600 -385.10731 -385.10731 0.14609919 0.24017167 0.10323439 0.094891519 -385.10731 0 108700 -385.10731 -385.10731 -0.0044809215 -0.023750766 0.051596527 -0.041288526 -385.10731 0 108800 -385.10731 -385.10731 0.00034676148 0.0040915055 7.5689446e-06 -0.00305879 -385.10731 0 108900 -385.10731 -385.10731 -0.00022976889 -0.00039217487 -0.00029980265 2.6708469e-06 -385.10731 0 109000 -385.10731 -385.10731 1.3262839e-06 -7.4935453e-07 -5.4744992e-07 5.2756563e-06 -385.10731 0 109100 -385.10731 -385.10731 -2.8153129e-08 8.0005219e-08 -1.5540038e-07 -9.0642226e-09 -385.10731 0 109200 -385.10731 -385.10731 -3.1358461e-08 -4.3400872e-08 -1.7422486e-08 -3.3252024e-08 -385.10731 0 109235 -385.10731 -385.10731 -2.1172137e-08 -2.4475864e-08 -1.8055786e-08 -2.098476e-08 -385.10731 0 Loop time of 1.22837 on 1 procs for 861 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 = -385.107304512 -385.107309864 -385.107309864 Force two-norm initial, final = 0.0503934 2.91942e-11 Force max component initial, final = 0.0340933 1.88605e-11 Final line search alpha, max atom move = 1 1.88605e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0721 | 1.0721 | 1.0721 | 0.0 | 87.28 Neigh | 0.002636 | 0.002636 | 0.002636 | 0.0 | 0.21 Comm | 0.03072 | 0.03072 | 0.03072 | 0.0 | 2.50 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.09 Other | | 0.1216 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22494 ave 22494 max 22494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22494 Ave neighs/atom = 193.914 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 : 109235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109235 -385.109 -385.109 -5.0201515 44.256758 -42.018985 -17.298227 -385.109 0 109300 -385.109 -385.109 0.16415117 0.1827395 0.27409172 0.035622296 -385.109 0 109400 -385.109 -385.109 -0.018417883 0.087976837 -0.11111311 -0.032117379 -385.109 0 109500 -385.109 -385.109 0.041111674 0.019286032 0.089571255 0.014477736 -385.109 0 109572 -385.109 -385.109 0.017058326 0.034755694 0.0068384192 0.0095808634 -385.109 0 Loop time of 0.57194 on 1 procs for 337 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 = -385.108999787 -385.109003983 -385.109003983 Force two-norm initial, final = 0.0491332 2.96469e-05 Force max component initial, final = 0.0341051 2.67817e-05 Final line search alpha, max atom move = 1 2.67817e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48332 | 0.48332 | 0.48332 | 0.0 | 84.51 Neigh | 0.0028052 | 0.0028052 | 0.0028052 | 0.0 | 0.49 Comm | 0.012715 | 0.012715 | 0.012715 | 0.0 | 2.22 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.08 Other | | 0.07259 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22510 ave 22510 max 22510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22510 Ave neighs/atom = 194.052 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 : 109572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109572 -385.11041 -385.11041 -7.4158304 43.618266 -44.834439 -21.031319 -385.11041 0 109600 -385.11041 -385.11041 0.98303023 1.2414344 1.0581865 0.64946981 -385.11041 0 109700 -385.11041 -385.11041 0.10394694 0.19224408 0.11407796 0.0055187892 -385.11041 0 109800 -385.11041 -385.11041 0.11284137 0.014671052 0.33492897 -0.011075904 -385.11041 0 109894 -385.11041 -385.11041 0.013273326 0.0070071667 0.006753051 0.02605976 -385.11041 0 Loop time of 0.642209 on 1 procs for 322 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 = -385.110405145 -385.110410023 -385.110410023 Force two-norm initial, final = 0.0511782 2.41022e-05 Force max component initial, final = 0.0345501 2.00822e-05 Final line search alpha, max atom move = 1 2.00822e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5897 | 0.5897 | 0.5897 | 0.0 | 91.82 Neigh | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.14 Comm | 0.011616 | 0.011616 | 0.011616 | 0.0 | 1.81 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.06 Other | | 0.03952 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4527 ave 4527 max 4527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22510 ave 22510 max 22510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22510 Ave neighs/atom = 194.052 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 : 109894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109894 -385.1115 -385.1115 -3.6784018 44.408298 -42.991747 -12.451756 -385.1115 0 109900 -385.1115 -385.1115 -15.952603 -9.6689464 -20.290185 -17.898678 -385.1115 0 110000 -385.1115 -385.1115 0.2005736 0.5806052 0.27460972 -0.25349412 -385.1115 0 110100 -385.1115 -385.1115 0.087621325 -0.15346881 0.22154305 0.19478974 -385.1115 0 110200 -385.1115 -385.1115 -0.063523803 -0.10678066 -0.056538846 -0.0272519 -385.1115 0 110300 -385.1115 -385.1115 0.0028398459 0.0025664136 0.0030343119 0.0029188123 -385.1115 0 110400 -385.1115 -385.1115 -4.3511924e-05 -0.00056350137 0.00038131314 5.165246e-05 -385.1115 0 110500 -385.1115 -385.1115 -8.6773138e-07 5.4540129e-06 -3.303591e-06 -4.7536161e-06 -385.1115 0 110600 -385.1115 -385.1115 -2.1708156e-05 -2.1260249e-05 -2.1032369e-05 -2.283185e-05 -385.1115 0 110661 -385.1115 -385.1115 -6.5106298e-08 5.994873e-07 -3.2318616e-07 -4.7162003e-07 -385.1115 0 Loop time of 1.23223 on 1 procs for 767 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.111500271 -385.111503801 -385.111503801 Force two-norm initial, final = 0.0487636 6.41364e-10 Force max component initial, final = 0.0342214 4.6194e-10 Final line search alpha, max atom move = 1 4.6194e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0556 | 1.0556 | 1.0556 | 0.0 | 85.67 Neigh | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.07 Comm | 0.022007 | 0.022007 | 0.022007 | 0.0 | 1.79 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.06 Other | | 0.1528 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4527 ave 4527 max 4527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22510 ave 22510 max 22510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22510 Ave neighs/atom = 194.052 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 : 110661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110661 -385.11227 -385.11227 -2.2373883 43.697599 -42.761408 -7.6483564 -385.11227 0 110700 -385.11228 -385.11228 0.13684767 -0.078655466 -0.29580327 0.78500174 -385.11228 0 110800 -385.11228 -385.11228 -0.029179954 0.036050021 0.11775857 -0.24134846 -385.11228 0 110900 -385.11228 -385.11228 0.0087223766 -0.0053459669 0.076344006 -0.04483091 -385.11228 0 111000 -385.11228 -385.11228 -0.0086559429 -0.028924881 0.0019960789 0.0009609735 -385.11228 0 111100 -385.11228 -385.11228 0.00016055532 0.00012815223 0.00010104339 0.00025247034 -385.11228 0 111200 -385.11228 -385.11228 2.0449343e-06 6.6849217e-06 -4.0128573e-06 3.4627385e-06 -385.11228 0 111300 -385.11228 -385.11228 4.082533e-07 3.0022258e-07 3.1747891e-07 6.070584e-07 -385.11228 0 111356 -385.11228 -385.11228 1.0541647e-10 -1.7167409e-09 5.9401385e-09 -3.9071482e-09 -385.11228 0 Loop time of 1.16277 on 1 procs for 695 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 = -385.112272956 -385.112275497 -385.112275497 Force two-norm initial, final = 0.0475544 6.72231e-12 Force max component initial, final = 0.0336736 4.57774e-12 Final line search alpha, max atom move = 1 4.57774e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0353 | 1.0353 | 1.0353 | 0.0 | 89.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022117 | 0.022117 | 0.022117 | 0.0 | 1.90 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.07 Other | | 0.1044 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22518 ave 22518 max 22518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22518 Ave neighs/atom = 194.121 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 : 111356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111356 -385.1127 -385.1127 -3.225496 42.687766 -44.176403 -8.1878513 -385.1127 0 111400 -385.1127 -385.1127 0.38461603 1.244828 0.33300498 -0.42398489 -385.1127 0 111500 -385.1127 -385.1127 -0.046094698 -0.17337865 -0.070129957 0.10522451 -385.1127 0 111600 -385.1127 -385.1127 -0.099250758 -0.12816498 -0.033700691 -0.1358866 -385.1127 0 111700 -385.1127 -385.1127 -0.071499861 -0.16404271 -0.052716489 0.0022596161 -385.1127 0 111800 -385.1127 -385.1127 -0.0006143398 -0.0060917465 0.0026820513 0.0015666758 -385.1127 0 111900 -385.1127 -385.1127 -5.6162038e-05 0.0001106131 -1.0757193e-05 -0.00026834203 -385.1127 0 112000 -385.1127 -385.1127 -1.1102463e-05 -1.7535438e-05 -4.9071796e-06 -1.0864773e-05 -385.1127 0 112100 -385.1127 -385.1127 1.2075373e-07 1.9080559e-07 8.7178741e-08 8.4276863e-08 -385.1127 0 112156 -385.1127 -385.1127 1.4299824e-08 1.3745782e-08 1.4973456e-08 1.4180234e-08 -385.1127 0 Loop time of 1.28247 on 1 procs for 800 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 = -385.112699821 -385.112702425 -385.112702425 Force two-norm initial, final = 0.0478398 2.33362e-11 Force max component initial, final = 0.0340424 1.15392e-11 Final line search alpha, max atom move = 1 1.15392e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1448 | 1.1448 | 1.1448 | 0.0 | 89.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024979 | 0.024979 | 0.024979 | 0.0 | 1.95 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.016973 | 0.016973 | 0.016973 | 0.0 | 1.32 Other | | 0.09555 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22518 ave 22518 max 22518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22518 Ave neighs/atom = 194.121 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 : 112156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112156 -385.11277 -385.11277 -0.052776368 42.786725 -42.445196 -0.49985783 -385.11277 0 112200 -385.11277 -385.11277 0.22609583 0.34485479 0.61543816 -0.28200546 -385.11277 0 112300 -385.11277 -385.11277 -0.038985728 0.099644181 -0.047954281 -0.16864708 -385.11277 0 112400 -385.11277 -385.11277 -0.0026153308 -0.0030192648 -0.0040773408 -0.00074938674 -385.11277 0 112500 -385.11277 -385.11277 -5.569032e-05 -0.00017463436 -0.00016566333 0.00017322672 -385.11277 0 112600 -385.11277 -385.11277 6.7159636e-08 8.1712251e-08 9.5443552e-08 2.4323106e-08 -385.11277 0 112611 -385.11277 -385.11277 1.6518853e-07 1.6075442e-07 1.072284e-07 2.2758276e-07 -385.11277 0 Loop time of 0.583742 on 1 procs for 455 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 = -385.112765065 -385.112767769 -385.112767769 Force two-norm initial, final = 0.0465401 2.30458e-10 Force max component initial, final = 0.0329714 1.75375e-10 Final line search alpha, max atom move = 1 1.75375e-10 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51216 | 0.51216 | 0.51216 | 0.0 | 87.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016104 | 0.016104 | 0.016104 | 0.0 | 2.76 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.09 Other | | 0.05477 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22518 ave 22518 max 22518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22518 Ave neighs/atom = 194.121 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:02:14 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.49213 3.49213 3.49213 Created orthogonal box = (0 0 0) to (4.27697 2.46931 116.938) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70262 4.93861 6.04854 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 = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 2 1 30 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) = 4.383 | 4.383 | 4.383 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -384.40322 -384.40322 2778.5798 -764.69042 -764.69042 9865.1202 -384.40322 0 100 -384.83858 -384.83858 61.059533 70.614402 68.236415 44.32778 -384.83858 0 200 -384.84141 -384.84141 29.804797 -7.4653271 -18.386867 115.26659 -384.84141 0 300 -384.84253 -384.84253 37.100115 12.753244 8.2370041 90.310097 -384.84253 0 400 -384.84279 -384.84279 -3.8084685 -6.9598567 -4.6345622 0.16901336 -384.84279 0 500 -385.011 -385.011 972.75201 1073.484 846.24857 998.52348 -385.011 0 600 -385.13852 -385.13852 208.90139 -930.81251 1471.1435 86.373227 -385.13852 0 700 -385.16292 -385.16292 -100.92795 129.7147 -46.473437 -386.02511 -385.16292 0 800 -385.17647 -385.17647 88.919396 -12.509792 207.00317 72.264813 -385.17647 0 900 -385.18066 -385.18066 -62.91621 -79.993483 75.474877 -184.23002 -385.18066 0 1000 -385.18169 -385.18169 -138.10459 -112.13335 -193.69016 -108.49026 -385.18169 0 1100 -385.18559 -385.18559 -20.221122 13.421226 -34.121474 -39.963118 -385.18559 0 1200 -385.18566 -385.18566 -10.522341 -9.8278972 -8.7385949 -13.000531 -385.18566 0 1300 -385.18567 -385.18567 -2.6075825 -0.5154314 -4.1336246 -3.1736916 -385.18567 0 1400 -385.18567 -385.18567 0.69351326 0.42338373 1.0192878 0.63786822 -385.18567 0 1500 -385.18567 -385.18567 2.4419781 3.1808556 1.4172482 2.7278306 -385.18567 0 1600 -385.18567 -385.18567 -0.27384866 -0.49234564 1.9162698 -2.2454701 -385.18567 0 1700 -385.18567 -385.18567 -0.052142456 -0.02751483 -0.18210256 0.053190016 -385.18567 0 1800 -385.18567 -385.18567 -0.046269697 -0.074519808 -0.051585157 -0.012704125 -385.18567 0 1900 -385.18567 -385.18567 -0.01120375 0.0076490515 -0.027411544 -0.013848757 -385.18567 0 2000 -385.18567 -385.18567 -0.00015569679 -0.00032910038 -0.00015311597 1.5125976e-05 -385.18567 0 2100 -385.18567 -385.18567 -0.00051655365 -0.001042855 -0.00039892827 -0.00010787773 -385.18567 0 2200 -385.18567 -385.18567 0.00026795791 0.00027092281 0.00028704153 0.0002459094 -385.18567 0 2300 -385.18567 -385.18567 -2.2526827e-07 -2.8684783e-07 -1.5811805e-07 -2.3083893e-07 -385.18567 0 2387 -385.18567 -385.18567 -2.0236739e-08 -3.0704482e-08 -8.2290888e-08 5.2285152e-08 -385.18567 0 Loop time of 4.16588 on 1 procs for 2387 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 = -384.403223661 -385.185671675 -385.185671675 Force two-norm initial, final = 8.5179 8.16308e-11 Force max component initial, final = 7.60432 6.36038e-11 Final line search alpha, max atom move = 1 6.36038e-11 Iterations, force evaluations = 2387 4773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0728 | 3.0728 | 3.0728 | 0.0 | 73.76 Neigh | 0.67035 | 0.67035 | 0.67035 | 0.0 | 16.09 Comm | 0.14384 | 0.14384 | 0.14384 | 0.0 | 3.45 Output | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2784 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4505 ave 4505 max 4505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 Neighbor list builds = 921 Dangerous builds = 599 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 : 2387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2387 -385.14853 -385.14853 -119.43723 -2228.0235 2025.0269 -155.31519 -385.14853 0 2400 -385.15716 -385.15716 -8.4492331 -48.366093 -19.544914 42.563308 -385.15716 0 2500 -385.15858 -385.15858 77.123432 96.129544 54.284187 80.956566 -385.15858 0 2600 -385.15874 -385.15874 -14.201295 -22.413185 -9.2527531 -10.937948 -385.15874 0 2700 -385.15881 -385.15881 -6.0900167 -4.1231168 -5.1633499 -8.9835834 -385.15881 0 2800 -385.15886 -385.15886 -12.44422 -20.989616 -33.573313 17.230269 -385.15886 0 2900 -385.15888 -385.15888 -2.9569339 -5.887341 2.857644 -5.8411047 -385.15888 0 3000 -385.15889 -385.15889 1.279332 2.0075924 -1.2315481 3.0619518 -385.15889 0 3100 -385.15889 -385.15889 1.6211044 1.9262011 0.72466832 2.2124436 -385.15889 0 3200 -385.1589 -385.1589 -2.8083782 -1.0293958 -4.597988 -2.7977507 -385.1589 0 3300 -385.1589 -385.1589 -2.5690946 -4.3574454 -6.4349571 3.0851186 -385.1589 0 3400 -385.15891 -385.15891 -0.20531617 -0.40174167 0.016049041 -0.23025587 -385.15891 0 3500 -385.15891 -385.15891 0.072829825 0.099016556 0.32679858 -0.20732566 -385.15891 0 3600 -385.15891 -385.15891 0.036807564 0.068722463 0.033563908 0.0081363204 -385.15891 0 3700 -385.15891 -385.15891 0.024135819 0.029491574 0.0018039257 0.041111958 -385.15891 0 3744 -385.15891 -385.15891 0.025571188 0.041961261 -0.010528265 0.045280569 -385.15891 0 Loop time of 1.81025 on 1 procs for 1357 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 = -385.148532302 -385.158905573 -385.158905573 Force two-norm initial, final = 2.32686 4.87848e-05 Force max component initial, final = 1.71767 3.49045e-05 Final line search alpha, max atom move = 1 3.49045e-05 Iterations, force evaluations = 1357 2714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5098 | 1.5098 | 1.5098 | 0.0 | 83.40 Neigh | 0.093019 | 0.093019 | 0.093019 | 0.0 | 5.14 Comm | 0.056677 | 0.056677 | 0.056677 | 0.0 | 3.13 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1504 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 Neighbor list builds = 150 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3744 -384.99122 -384.99122 645.15081 -1104.5196 1429.7525 1610.2195 -384.99122 0 3800 -385.0078 -385.0078 -33.847982 -40.529243 -143.82937 82.814664 -385.0078 0 3900 -385.00825 -385.00825 -1.0392549 -19.15788 -2.8755237 18.915639 -385.00825 0 4000 -385.00826 -385.00826 0.30435715 1.3645716 -0.033790955 -0.41770922 -385.00826 0 4100 -385.00826 -385.00826 0.40172985 0.54965969 0.48210924 0.17342063 -385.00826 0 4200 -385.00826 -385.00826 0.034757654 0.07823159 -0.049758783 0.075800155 -385.00826 0 4300 -385.00826 -385.00826 7.8314101e-06 -0.00029295014 -7.2054148e-05 0.00038849852 -385.00826 0 4400 -385.00826 -385.00826 -1.4223125e-07 2.2699064e-06 -1.853343e-06 -8.4325713e-07 -385.00826 0 4500 -385.00826 -385.00826 -2.9261224e-07 4.9355312e-07 1.558089e-07 -1.5271987e-06 -385.00826 0 4536 -385.00826 -385.00826 1.4191795e-08 1.54059e-08 1.4757456e-08 1.2412028e-08 -385.00826 0 Loop time of 1.0929 on 1 procs for 792 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 = -384.991216504 -385.008260038 -385.008260038 Force two-norm initial, final = 1.9221 1.95725e-11 Force max component initial, final = 1.24116 1.18985e-11 Final line search alpha, max atom move = 1 1.18985e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91208 | 0.91208 | 0.91208 | 0.0 | 83.46 Neigh | 0.058283 | 0.058283 | 0.058283 | 0.0 | 5.33 Comm | 0.041126 | 0.041126 | 0.041126 | 0.0 | 3.76 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.08 Other | | 0.08041 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4536 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4536 -385.00812 -385.00812 1.1935527 2.2024535 -1.537751 2.9159557 -385.00812 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: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4536 -385.00812 -385.00812 1.1935527 2.2024535 -1.537751 2.9159557 -385.00812 0 4600 -385.00812 -385.00812 0.077446982 0.12067828 -0.0048374657 0.11650013 -385.00812 0 4700 -385.00812 -385.00812 0.0057177292 0.0059513025 0.0028975369 0.0083043483 -385.00812 0 4800 -385.00812 -385.00812 0.00023957949 4.628688e-05 0.00034323231 0.00032921928 -385.00812 0 4900 -385.00812 -385.00812 9.6769718e-08 1.6399302e-05 -1.8921974e-05 2.8129812e-06 -385.00812 0 4956 -385.00812 -385.00812 3.2496024e-06 6.6953098e-06 -8.6321652e-07 3.9167139e-06 -385.00812 0 Loop time of 0.721539 on 1 procs for 420 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.008119326 -385.00811939 -385.00811939 Force two-norm initial, final = 0.00316144 6.07981e-09 Force max component initial, final = 0.00224903 5.16398e-09 Final line search alpha, max atom move = 1 5.16398e-09 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61673 | 0.61673 | 0.61673 | 0.0 | 85.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012523 | 0.012523 | 0.012523 | 0.0 | 1.74 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.06 Other | | 0.09179 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4956 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4956 -385.00804 -385.00804 0.53425352 1.8869483 -2.2337041 1.9495163 -385.00804 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: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4956 -385.00804 -385.00804 0.53425352 1.8869483 -2.2337041 1.9495163 -385.00804 0 5000 -385.00804 -385.00804 0.090894346 0.11740085 0.072803157 0.082479026 -385.00804 0 5100 -385.00804 -385.00804 -0.0060788074 0.057099086 -0.059423006 -0.015912502 -385.00804 0 5200 -385.00804 -385.00804 0.010253846 0.014435636 0.0024526325 0.01387327 -385.00804 0 5300 -385.00804 -385.00804 0.010377594 0.021031786 -0.00039800774 0.010499005 -385.00804 0 5400 -385.00804 -385.00804 6.3252105e-06 3.4584749e-06 9.5203608e-06 5.9967957e-06 -385.00804 0 5500 -385.00804 -385.00804 -8.5668059e-09 -3.5517476e-09 -7.0443476e-09 -1.5104322e-08 -385.00804 0 5600 -385.00804 -385.00804 -2.9817061e-11 1.0882498e-09 -6.5809632e-11 -1.1118913e-09 -385.00804 0 5644 -385.00804 -385.00804 9.9999518e-10 1.0935779e-09 2.3638838e-09 -4.5747618e-10 -385.00804 0 Loop time of 0.792169 on 1 procs for 688 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 = -385.008036242 -385.008036319 -385.008036319 Force two-norm initial, final = 0.00287835 2.62133e-12 Force max component initial, final = 0.00172282 1.82323e-12 Final line search alpha, max atom move = 1 1.82323e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70376 | 0.70376 | 0.70376 | 0.0 | 88.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02391 | 0.02391 | 0.02391 | 0.0 | 3.02 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.09 Other | | 0.06369 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5644 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5644 -385.00801 -385.00801 0.2874969 2.1061903 -2.3762412 1.1325416 -385.00801 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: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5644 -385.00801 -385.00801 0.2874969 2.1061903 -2.3762412 1.1325416 -385.00801 0 5700 -385.00801 -385.00801 0.2107248 -0.096663724 0.24373647 0.48510164 -385.00801 0 5800 -385.00801 -385.00801 0.035363838 0.022530253 0.0012435461 0.082317714 -385.00801 0 5900 -385.00801 -385.00801 0.010904353 0.014690777 -0.006499235 0.024521517 -385.00801 0 6000 -385.00801 -385.00801 3.5463638e-05 0.0082089853 0.0049925917 -0.013095186 -385.00801 0 6100 -385.00801 -385.00801 4.1146815e-05 -1.438791e-05 -1.6375706e-07 0.00013799211 -385.00801 0 6200 -385.00801 -385.00801 -3.7396066e-07 7.073065e-08 -1.3417761e-07 -1.058435e-06 -385.00801 0 6223 -385.00801 -385.00801 3.7681617e-08 3.8107927e-08 4.1099733e-08 3.3837192e-08 -385.00801 0 Loop time of 0.65137 on 1 procs for 579 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 = -385.008010225 -385.008010319 -385.008010319 Force two-norm initial, final = 0.0028239 5.94568e-11 Force max component initial, final = 0.00183276 3.16997e-11 Final line search alpha, max atom move = 1 3.16997e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58173 | 0.58173 | 0.58173 | 0.0 | 89.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016772 | 0.016772 | 0.016772 | 0.0 | 2.57 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.08 Other | | 0.05221 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6223 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6223 -385.00804 -385.00804 -0.40746595 1.3587676 -2.8567259 0.27556049 -385.00804 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: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6223 -385.00804 -385.00804 -0.40746595 1.3587676 -2.8567259 0.27556049 -385.00804 0 6300 -385.00804 -385.00804 -0.11391444 -0.21048068 -0.18711951 0.05585686 -385.00804 0 6400 -385.00804 -385.00804 -0.0023497843 -0.0029734256 -0.0010035014 -0.0030724259 -385.00804 0 6434 -385.00804 -385.00804 -9.0368582e-06 2.5290246e-05 -1.2666446e-05 -3.9734374e-05 -385.00804 0 Loop time of 0.221904 on 1 procs for 211 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 = -385.008040981 -385.00804109 -385.00804109 Force two-norm initial, final = 0.00274505 9.19123e-08 Force max component initial, final = 0.00220335 3.06465e-08 Final line search alpha, max atom move = 1 3.06465e-08 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19544 | 0.19544 | 0.19544 | 0.0 | 88.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062857 | 0.0062857 | 0.0062857 | 0.0 | 2.83 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.09 Other | | 0.01995 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6434 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6434 -385.00802 -385.00802 0.27657135 -0.68442849 1.5486688 -0.03452629 -385.00802 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: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6434 -385.00802 -385.00802 0.27657135 -0.68442849 1.5486688 -0.03452629 -385.00802 0 6500 -385.00802 -385.00802 -0.0036349123 0.011002385 -0.0012353395 -0.020671782 -385.00802 0 6600 -385.00802 -385.00802 -0.00058800792 -0.0029035601 -0.00083555645 0.0019750928 -385.00802 0 6700 -385.00802 -385.00802 0.000104806 0.00017370815 8.3486543e-05 5.7223299e-05 -385.00802 0 6800 -385.00802 -385.00802 9.9490813e-07 7.4875803e-07 8.0460854e-07 1.4313578e-06 -385.00802 0 6871 -385.00802 -385.00802 -9.8304376e-10 8.999535e-10 1.8146006e-11 -3.8672308e-09 -385.00802 0 Loop time of 0.493291 on 1 procs for 437 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 = -385.008018643 -385.008018671 -385.008018671 Force two-norm initial, final = 0.00145202 6.0025e-12 Force max component initial, final = 0.00119447 2.98274e-12 Final line search alpha, max atom move = 1 2.98274e-12 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44209 | 0.44209 | 0.44209 | 0.0 | 89.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01225 | 0.01225 | 0.01225 | 0.0 | 2.48 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.08 Other | | 0.03849 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6871 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6871 -385.00801 -385.00801 0.13357457 -0.67571455 1.3054059 -0.22896759 -385.00801 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: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6871 -385.00801 -385.00801 0.13357457 -0.67571455 1.3054059 -0.22896759 -385.00801 0 6900 -385.00801 -385.00801 0.045494704 0.13407381 -0.016079222 0.018489526 -385.00801 0 7000 -385.00801 -385.00801 -0.0011506172 0.011190912 -0.010727177 -0.0039155864 -385.00801 0 7100 -385.00801 -385.00801 0.00022862883 0.0007969961 -0.00018983498 7.8725367e-05 -385.00801 0 7200 -385.00801 -385.00801 1.8951764e-05 8.9146857e-06 3.3487333e-05 1.4453273e-05 -385.00801 0 7300 -385.00801 -385.00801 2.0289005e-09 3.7935807e-08 4.8631529e-08 -8.0480635e-08 -385.00801 0 7340 -385.00801 -385.00801 -1.6616302e-10 2.4638113e-09 4.1249093e-10 -3.3747912e-09 -385.00801 0 Loop time of 0.483934 on 1 procs for 469 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 = -385.008010292 -385.008010319 -385.008010319 Force two-norm initial, final = 0.00129845 5.62557e-12 Force max component initial, final = 0.00100684 2.60293e-12 Final line search alpha, max atom move = 1 2.60293e-12 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4266 | 0.4266 | 0.4266 | 0.0 | 88.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013375 | 0.013375 | 0.013375 | 0.0 | 2.76 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.10 Other | | 0.0434 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7340 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7340 -385.00802 -385.00802 -0.21768587 -1.166043 1.1124691 -0.59948364 -385.00802 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: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7340 -385.00802 -385.00802 -0.21768587 -1.166043 1.1124691 -0.59948364 -385.00802 0 7400 -385.00802 -385.00802 0.017964515 0.00049204948 0.0014608438 0.05194065 -385.00802 0 7500 -385.00802 -385.00802 0.0059472442 0.012532827 0.0073732093 -0.0020643036 -385.00802 0 7600 -385.00802 -385.00802 0.00022473333 9.4222109e-05 0.00040703747 0.0001729404 -385.00802 0 7700 -385.00802 -385.00802 8.5794265e-06 9.9160555e-06 7.5551175e-06 8.2671066e-06 -385.00802 0 7800 -385.00802 -385.00802 -1.3028316e-08 -1.3243002e-08 -1.4896503e-08 -1.0945445e-08 -385.00802 0 7861 -385.00802 -385.00802 2.4317124e-09 3.0609913e-09 2.7986772e-09 1.4354688e-09 -385.00802 0 Loop time of 0.617723 on 1 procs for 521 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 = -385.008016278 -385.008016299 -385.008016299 Force two-norm initial, final = 0.0014268 4.88691e-12 Force max component initial, final = 0.000899352 2.3609e-12 Final line search alpha, max atom move = 1 2.3609e-12 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54996 | 0.54996 | 0.54996 | 0.0 | 89.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015942 | 0.015942 | 0.015942 | 0.0 | 2.58 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.09 Other | | 0.05116 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22478 ave 22478 max 22478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22478 Ave neighs/atom = 193.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7861 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7861 -385.00801 -385.00801 0.11438143 0.55974173 -0.54968763 0.33309018 -385.00801 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: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7861 -385.00801 -385.00801 0.11438143 0.55974173 -0.54968763 0.33309018 -385.00801 0 7900 -385.00801 -385.00801 -0.054271678 -0.041906998 -0.047232764 -0.073675274 -385.00801 0 8000 -385.00801 -385.00801 -0.010605547 -0.0078312671 -0.010298706 -0.013686669 -385.00801 0 8100 -385.00801 -385.00801 -4.1379283e-05 1.9724368e-05 -9.5194623e-05 -4.8667593e-05 -385.00801 0 8200 -385.00801 -385.00801 -0.00024587352 -0.00042614454 -0.00012740379 -0.00018407222 -385.00801 0 8300 -385.00801 -385.00801 -3.2029856e-09 9.264448e-10 -3.6458983e-09 -6.8895034e-09 -385.00801 0 8326 -385.00801 -385.00801 1.0460146e-09 -9.7811525e-10 3.4289739e-09 6.87185e-10 -385.00801 0 Loop time of 0.536966 on 1 procs for 465 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 = -385.008011554 -385.008011559 -385.008011559 Force two-norm initial, final = 0.000707042 6.67013e-12 Force max component initial, final = 0.000431721 2.64472e-12 Final line search alpha, max atom move = 1 2.64472e-12 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46251 | 0.46251 | 0.46251 | 0.0 | 86.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013248 | 0.013248 | 0.013248 | 0.0 | 2.47 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.09 Other | | 0.06065 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8326 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8326 -385.00801 -385.00801 0.10313954 0.6064367 -0.56132578 0.26430771 -385.00801 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: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8326 -385.00801 -385.00801 0.10313954 0.6064367 -0.56132578 0.26430771 -385.00801 0 8400 -385.00801 -385.00801 0.0010962727 0.0019856113 0.0045512244 -0.0032480174 -385.00801 0 8500 -385.00801 -385.00801 0.0010665301 0.00083313381 0.002771604 -0.0004051476 -385.00801 0 8600 -385.00801 -385.00801 4.7660038e-06 3.0998543e-05 -3.1659212e-05 1.4958681e-05 -385.00801 0 8700 -385.00801 -385.00801 1.8660328e-07 1.300141e-06 -1.3741751e-06 6.3384395e-07 -385.00801 0 8800 -385.00801 -385.00801 1.3683695e-08 2.6671387e-08 2.5849354e-08 -1.1469657e-08 -385.00801 0 8866 -385.00801 -385.00801 1.1672319e-10 -1.0222994e-09 1.1009055e-10 1.2623784e-09 -385.00801 0 Loop time of 0.653745 on 1 procs for 540 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.008010313 -385.008010319 -385.008010319 Force two-norm initial, final = 0.000720009 3.8147e-12 Force max component initial, final = 0.000467736 9.73654e-13 Final line search alpha, max atom move = 1 9.73654e-13 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58631 | 0.58631 | 0.58631 | 0.0 | 89.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015836 | 0.015836 | 0.015836 | 0.0 | 2.42 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.09 Other | | 0.05094 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8866 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8866 -385.00801 -385.00801 -0.079415893 0.28825394 -0.64933503 0.12283342 -385.00801 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: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8866 -385.00801 -385.00801 -0.079415893 0.28825394 -0.64933503 0.12283342 -385.00801 0 8900 -385.00801 -385.00801 0.05579511 0.097976223 -0.038733179 0.10814229 -385.00801 0 9000 -385.00801 -385.00801 -6.8584723e-05 0.010365437 -0.0041173922 -0.006453799 -385.00801 0 9100 -385.00801 -385.00801 -0.0004824226 -0.00030589544 2.2914924e-05 -0.0011642873 -385.00801 0 9200 -385.00801 -385.00801 -1.3193985e-05 -1.0257234e-05 -1.507053e-05 -1.425419e-05 -385.00801 0 9300 -385.00801 -385.00801 -5.13527e-08 -1.5970208e-07 3.343624e-09 2.3003577e-09 -385.00801 0 9347 -385.00801 -385.00801 5.9694979e-08 4.3215974e-08 5.34973e-08 8.2371663e-08 -385.00801 0 Loop time of 0.503333 on 1 procs for 481 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 = -385.008012693 -385.0080127 -385.0080127 Force two-norm initial, final = 0.000634457 8.32953e-11 Force max component initial, final = 0.000500823 6.35321e-11 Final line search alpha, max atom move = 1 6.35321e-11 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44162 | 0.44162 | 0.44162 | 0.0 | 87.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01399 | 0.01399 | 0.01399 | 0.0 | 2.78 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.09 Other | | 0.04717 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9347 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9347 -385.00801 -385.00801 0.046373717 -0.13830635 0.33067561 -0.053248114 -385.00801 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: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9347 -385.00801 -385.00801 0.046373717 -0.13830635 0.33067561 -0.053248114 -385.00801 0 9400 -385.00801 -385.00801 0.018801183 0.027759382 0.0077575357 0.02088663 -385.00801 0 9500 -385.00801 -385.00801 -0.00011851022 -0.00070690925 0.00058417427 -0.00023279569 -385.00801 0 9600 -385.00801 -385.00801 -5.7184662e-07 -1.1924278e-06 5.577511e-08 -5.7888718e-07 -385.00801 0 9700 -385.00801 -385.00801 -3.068056e-09 -1.8471471e-07 2.07755e-08 1.5473504e-07 -385.00801 0 9715 -385.00801 -385.00801 9.1991121e-09 1.1341016e-08 -1.2208563e-08 2.8464883e-08 -385.00801 0 Loop time of 0.363857 on 1 procs for 368 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 = -385.00801105 -385.008011052 -385.008011052 Force two-norm initial, final = 0.000319247 3.55789e-11 Force max component initial, final = 0.000255045 2.19546e-11 Final line search alpha, max atom move = 1 2.19546e-11 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32123 | 0.32123 | 0.32123 | 0.0 | 88.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010068 | 0.010068 | 0.010068 | 0.0 | 2.77 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.10 Other | | 0.03211 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9715 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9715 -385.00801 -385.00801 0.031862111 -0.15166207 0.31828489 -0.071036486 -385.00801 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: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9715 -385.00801 -385.00801 0.031862111 -0.15166207 0.31828489 -0.071036486 -385.00801 0 9800 -385.00801 -385.00801 -0.011320754 -0.022252005 -0.010655302 -0.0010549561 -385.00801 0 9900 -385.00801 -385.00801 -0.00012033932 -0.00014973663 -0.0001739565 -3.7324824e-05 -385.00801 0 10000 -385.00801 -385.00801 -7.2227707e-07 2.7202008e-07 -7.4734016e-07 -1.6915111e-06 -385.00801 0 10089 -385.00801 -385.00801 -1.9632608e-07 -5.9125079e-07 6.2389285e-08 -6.0116735e-08 -385.00801 0 Loop time of 0.374136 on 1 procs for 374 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 = -385.008010317 -385.008010319 -385.008010319 Force two-norm initial, final = 0.000315766 4.65946e-10 Force max component initial, final = 0.000245489 4.56023e-10 Final line search alpha, max atom move = 1 4.56023e-10 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33062 | 0.33062 | 0.33062 | 0.0 | 88.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010321 | 0.010321 | 0.010321 | 0.0 | 2.76 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.09 Other | | 0.03279 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10089 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10089 -385.00801 -385.00801 -0.028331385 -0.26810883 0.29288974 -0.10977507 -385.00801 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: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10089 -385.00801 -385.00801 -0.028331385 -0.26810883 0.29288974 -0.10977507 -385.00801 0 10100 -385.00801 -385.00801 0.061886946 0.090753956 0.025577452 0.069329431 -385.00801 0 10200 -385.00801 -385.00801 0.00095110892 0.00085302213 0.00077809578 0.0012222089 -385.00801 0 10300 -385.00801 -385.00801 7.8720988e-06 4.5133834e-05 -2.6542153e-06 -1.8863322e-05 -385.00801 0 10400 -385.00801 -385.00801 1.9699482e-08 5.6138978e-08 2.2562903e-08 -1.9603434e-08 -385.00801 0 10457 -385.00801 -385.00801 -4.4120728e-09 5.5904217e-10 -8.8694818e-09 -4.9257788e-09 -385.00801 0 Loop time of 0.418383 on 1 procs for 368 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 = -385.008010492 -385.008010493 -385.008010493 Force two-norm initial, final = 0.000346513 2.68081e-11 Force max component initial, final = 0.000225902 6.8409e-12 Final line search alpha, max atom move = 1 6.8409e-12 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36966 | 0.36966 | 0.36966 | 0.0 | 88.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011078 | 0.011078 | 0.011078 | 0.0 | 2.65 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.09 Other | | 0.03719 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10457 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10457 -385.00801 -385.00801 0.021761936 0.14782622 -0.14324408 0.060703664 -385.00801 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: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10457 -385.00801 -385.00801 0.021761936 0.14782622 -0.14324408 0.060703664 -385.00801 0 10500 -385.00801 -385.00801 -0.0099819812 -0.015421781 -0.01703245 0.0025082868 -385.00801 0 10600 -385.00801 -385.00801 -4.8962222e-05 -4.7837373e-05 -4.830633e-05 -5.0742962e-05 -385.00801 0 10700 -385.00801 -385.00801 -9.301735e-09 -8.1092479e-08 1.4407179e-07 -9.0884517e-08 -385.00801 0 10766 -385.00801 -385.00801 -6.8969648e-09 -8.9982501e-09 -4.5160785e-09 -7.1765659e-09 -385.00801 0 Loop time of 0.423834 on 1 procs for 309 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 = -385.008010293 -385.008010293 -385.008010293 Force two-norm initial, final = 0.000178747 1.02074e-11 Force max component initial, final = 0.000114016 6.94022e-12 Final line search alpha, max atom move = 1 6.94022e-12 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38436 | 0.38436 | 0.38436 | 0.0 | 90.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091043 | 0.0091043 | 0.0091043 | 0.0 | 2.15 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.08 Other | | 0.02998 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10766 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10766 -385.00801 -385.00801 0.0065910037 0.12035752 -0.14952014 0.048935625 -385.00801 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: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10766 -385.00801 -385.00801 0.0065910037 0.12035752 -0.14952014 0.048935625 -385.00801 0 10800 -385.00801 -385.00801 -2.2343055e-05 -0.0084721848 0.017442331 -0.0090371754 -385.00801 0 10900 -385.00801 -385.00801 3.7284484e-05 0.00011548447 0.00016163888 -0.0001652699 -385.00801 0 11000 -385.00801 -385.00801 -1.1999236e-05 -6.7998632e-06 -2.138191e-05 -7.815934e-06 -385.00801 0 11093 -385.00801 -385.00801 5.7936451e-09 6.2639538e-08 -1.1576421e-08 -3.3682182e-08 -385.00801 0 Loop time of 0.390044 on 1 procs for 327 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -385.008010318 -385.008010319 -385.008010319 Force two-norm initial, final = 0.000168364 5.7593e-11 Force max component initial, final = 0.000115323 4.8313e-11 Final line search alpha, max atom move = 1 4.8313e-11 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32874 | 0.32874 | 0.32874 | 0.0 | 84.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095487 | 0.0095487 | 0.0095487 | 0.0 | 2.45 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.09 Other | | 0.05136 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11093 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11093 -385.00801 -385.00801 -0.0013824369 -0.056134232 0.075569908 -0.023582987 -385.00801 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: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11093 -385.00801 -385.00801 -0.0013824369 -0.056134232 0.075569908 -0.023582987 -385.00801 0 11100 -385.00801 -385.00801 0.0072049217 0.0046681277 0.010055255 0.0068913818 -385.00801 0 11200 -385.00801 -385.00801 0.00029626903 0.00099363321 -0.00024241725 0.00013759112 -385.00801 0 11300 -385.00801 -385.00801 5.9943704e-07 7.3152218e-07 8.6683595e-07 1.9995299e-07 -385.00801 0 11329 -385.00801 -385.00801 -8.9851443e-07 -7.9629355e-07 -6.831311e-07 -1.2161186e-06 -385.00801 0 Loop time of 0.299512 on 1 procs for 236 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 = -385.008010278 -385.008010278 -385.008010278 Force two-norm initial, final = 8.29744e-05 1.2424e-09 Force max component initial, final = 5.8286e-05 9.37975e-10 Final line search alpha, max atom move = 1 9.37975e-10 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27043 | 0.27043 | 0.27043 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067828 | 0.0067828 | 0.0067828 | 0.0 | 2.26 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.08 Other | | 0.02201 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11329 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11329 -385.00801 -385.00801 -0.0051522772 -0.064146014 0.073990184 -0.025301002 -385.00801 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: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11329 -385.00801 -385.00801 -0.0051522772 -0.064146014 0.073990184 -0.025301002 -385.00801 0 11400 -385.00801 -385.00801 2.2684739e-05 -0.0003894161 0.00019142507 0.00026604525 -385.00801 0 11500 -385.00801 -385.00801 4.2910562e-06 4.984229e-06 -2.1382666e-07 8.1027662e-06 -385.00801 0 11532 -385.00801 -385.00801 -1.33322e-08 -8.3019456e-09 -2.1084557e-08 -1.0610096e-08 -385.00801 0 Loop time of 0.209326 on 1 procs for 203 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 = -385.008010293 -385.008010293 -385.008010293 Force two-norm initial, final = 8.54779e-05 4.65441e-11 Force max component initial, final = 5.70676e-05 1.62622e-11 Final line search alpha, max atom move = 1 1.62622e-11 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18464 | 0.18464 | 0.18464 | 0.0 | 88.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058665 | 0.0058665 | 0.0058665 | 0.0 | 2.80 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Modify | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.10 Other | | 0.01858 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11532 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11532 -385.00801 -385.00801 0.0030525761 0.03288717 -0.036795481 0.013066039 -385.00801 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: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11532 -385.00801 -385.00801 0.0030525761 0.03288717 -0.036795481 0.013066039 -385.00801 0 11600 -385.00801 -385.00801 -0.0029862074 -0.0032261401 -0.0027790736 -0.0029534086 -385.00801 0 11700 -385.00801 -385.00801 -5.7155802e-06 -5.3037766e-06 -6.3456798e-06 -5.497284e-06 -385.00801 0 11752 -385.00801 -385.00801 -3.2748599e-08 -4.1283627e-08 -3.7390922e-08 -1.9571248e-08 -385.00801 0 Loop time of 0.278753 on 1 procs for 220 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 = -385.008010278 -385.008010278 -385.008010278 Force two-norm initial, final = 4.30364e-05 4.59624e-11 Force max component initial, final = 2.83798e-05 3.18415e-11 Final line search alpha, max atom move = 1 3.18415e-11 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25318 | 0.25318 | 0.25318 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059557 | 0.0059557 | 0.0059557 | 0.0 | 2.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.07 Other | | 0.0194 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11752 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11752 -385.00801 -385.00801 0.0020961524 0.031258516 -0.037188337 0.012218278 -385.00801 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: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11752 -385.00801 -385.00801 0.0020961524 0.031258516 -0.037188337 0.012218278 -385.00801 0 11800 -385.00801 -385.00801 8.5457905e-05 -0.00080389167 -0.0001405651 0.0012008305 -385.00801 0 11900 -385.00801 -385.00801 2.5670402e-06 -8.7039759e-06 1.1327822e-05 5.0772742e-06 -385.00801 0 11981 -385.00801 -385.00801 1.0599198e-08 1.248478e-08 9.8095651e-09 9.5032494e-09 -385.00801 0 Loop time of 0.45318 on 1 procs for 229 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 = -385.008010278 -385.008010278 -385.008010278 Force two-norm initial, final = 4.2445e-05 1.78625e-11 Force max component initial, final = 2.86828e-05 9.62933e-12 Final line search alpha, max atom move = 1 9.62933e-12 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38343 | 0.38343 | 0.38343 | 0.0 | 84.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022378 | 0.022378 | 0.022378 | 0.0 | 4.94 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.05 Other | | 0.04709 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:16 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.49213 3.49213 3.49213 Created orthogonal box = (0 0 0) to (4.27697 2.46931 116.938) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70262 4.93861 6.04854 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 = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 2 1 30 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) = 4.383 | 4.383 | 4.383 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -384.40322 -384.40322 2778.5798 -764.69042 -764.69042 9865.1202 -384.40322 0 100 -384.83858 -384.83858 61.059533 70.614402 68.236415 44.32778 -384.83858 0 200 -384.84141 -384.84141 29.804797 -7.4653271 -18.386867 115.26659 -384.84141 0 300 -384.84253 -384.84253 37.100115 12.753244 8.2370041 90.310097 -384.84253 0 400 -384.84279 -384.84279 -3.8084685 -6.9598567 -4.6345622 0.16901336 -384.84279 0 500 -385.011 -385.011 972.75201 1073.484 846.24857 998.52348 -385.011 0 600 -385.13852 -385.13852 208.90139 -930.81251 1471.1435 86.373227 -385.13852 0 700 -385.16292 -385.16292 -100.92795 129.7147 -46.473437 -386.02511 -385.16292 0 800 -385.17647 -385.17647 88.919396 -12.509792 207.00317 72.264813 -385.17647 0 900 -385.18066 -385.18066 -62.91621 -79.993483 75.474877 -184.23002 -385.18066 0 1000 -385.18169 -385.18169 -138.10459 -112.13335 -193.69016 -108.49026 -385.18169 0 1100 -385.18559 -385.18559 -20.221122 13.421226 -34.121474 -39.963118 -385.18559 0 1200 -385.18566 -385.18566 -10.522341 -9.8278972 -8.7385949 -13.000531 -385.18566 0 1300 -385.18567 -385.18567 -2.6075825 -0.5154314 -4.1336246 -3.1736916 -385.18567 0 1400 -385.18567 -385.18567 0.69351326 0.42338373 1.0192878 0.63786822 -385.18567 0 1500 -385.18567 -385.18567 2.4419781 3.1808556 1.4172482 2.7278306 -385.18567 0 1600 -385.18567 -385.18567 -0.27384866 -0.49234564 1.9162698 -2.2454701 -385.18567 0 1700 -385.18567 -385.18567 -0.052142456 -0.02751483 -0.18210256 0.053190016 -385.18567 0 1800 -385.18567 -385.18567 -0.046269697 -0.074519808 -0.051585157 -0.012704125 -385.18567 0 1900 -385.18567 -385.18567 -0.01120375 0.0076490515 -0.027411544 -0.013848757 -385.18567 0 2000 -385.18567 -385.18567 -0.00015569679 -0.00032910038 -0.00015311597 1.5125976e-05 -385.18567 0 2100 -385.18567 -385.18567 -0.00051655365 -0.001042855 -0.00039892827 -0.00010787773 -385.18567 0 2200 -385.18567 -385.18567 0.00026795791 0.00027092281 0.00028704153 0.0002459094 -385.18567 0 2300 -385.18567 -385.18567 -2.2526827e-07 -2.8684783e-07 -1.5811805e-07 -2.3083893e-07 -385.18567 0 2387 -385.18567 -385.18567 -2.0236739e-08 -3.0704482e-08 -8.2290888e-08 5.2285152e-08 -385.18567 0 Loop time of 3.19692 on 1 procs for 2387 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.403223661 -385.185671675 -385.185671675 Force two-norm initial, final = 8.5179 8.16308e-11 Force max component initial, final = 7.60432 6.36038e-11 Final line search alpha, max atom move = 1 6.36038e-11 Iterations, force evaluations = 2387 4773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3195 | 2.3195 | 2.3195 | 0.0 | 72.55 Neigh | 0.48007 | 0.48007 | 0.48007 | 0.0 | 15.02 Comm | 0.11313 | 0.11313 | 0.11313 | 0.0 | 3.54 Output | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2837 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4505 ave 4505 max 4505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 Neighbor list builds = 921 Dangerous builds = 599 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 : 2387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2387 -385.14853 -385.14853 -119.43723 -2228.0235 2025.0269 -155.31519 -385.14853 0 2400 -385.15716 -385.15716 -8.4492331 -48.366093 -19.544914 42.563308 -385.15716 0 2500 -385.15858 -385.15858 77.123432 96.129544 54.284187 80.956566 -385.15858 0 2600 -385.15874 -385.15874 -14.201295 -22.413185 -9.2527531 -10.937948 -385.15874 0 2700 -385.15881 -385.15881 -6.0900167 -4.1231168 -5.1633499 -8.9835834 -385.15881 0 2800 -385.15886 -385.15886 -12.44422 -20.989616 -33.573313 17.230269 -385.15886 0 2900 -385.15888 -385.15888 -2.9569339 -5.887341 2.857644 -5.8411047 -385.15888 0 3000 -385.15889 -385.15889 1.279332 2.0075924 -1.2315481 3.0619518 -385.15889 0 3100 -385.15889 -385.15889 1.6211044 1.9262011 0.72466832 2.2124436 -385.15889 0 3200 -385.1589 -385.1589 -2.8083782 -1.0293958 -4.597988 -2.7977507 -385.1589 0 3300 -385.1589 -385.1589 -2.5690946 -4.3574454 -6.4349571 3.0851186 -385.1589 0 3400 -385.15891 -385.15891 -0.20531617 -0.40174167 0.016049041 -0.23025587 -385.15891 0 3500 -385.15891 -385.15891 0.072829825 0.099016556 0.32679858 -0.20732566 -385.15891 0 3600 -385.15891 -385.15891 0.036807564 0.068722463 0.033563908 0.0081363204 -385.15891 0 3700 -385.15891 -385.15891 0.024135819 0.029491574 0.0018039257 0.041111958 -385.15891 0 3744 -385.15891 -385.15891 0.025571188 0.041961261 -0.010528265 0.045280569 -385.15891 0 Loop time of 1.47637 on 1 procs for 1357 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 = -385.148532302 -385.158905573 -385.158905573 Force two-norm initial, final = 2.32686 4.87848e-05 Force max component initial, final = 1.71767 3.49045e-05 Final line search alpha, max atom move = 1 3.49045e-05 Iterations, force evaluations = 1357 2714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2301 | 1.2301 | 1.2301 | 0.0 | 83.32 Neigh | 0.076404 | 0.076404 | 0.076404 | 0.0 | 5.18 Comm | 0.053876 | 0.053876 | 0.053876 | 0.0 | 3.65 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1157 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22486 ave 22486 max 22486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22486 Ave neighs/atom = 193.845 Neighbor list builds = 150 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3744 -385.1124 -385.1124 -264.68117 -149.24419 -170.59685 -474.20247 -385.1124 0 3800 -385.11297 -385.11297 -4.5867926 -10.468876 -8.2978676 5.0063657 -385.11297 0 3900 -385.113 -385.113 0.25929135 0.64898001 0.93004462 -0.80115058 -385.113 0 4000 -385.113 -385.113 -0.033128426 -0.10762169 0.0053761996 0.0028602098 -385.113 0 4100 -385.113 -385.113 -0.0072508493 -0.033274675 -0.026070872 0.037592998 -385.113 0 4200 -385.113 -385.113 0.062510281 0.039453945 0.065242348 0.082834551 -385.113 0 4300 -385.113 -385.113 -0.00047612685 -0.00019059365 -0.00045090337 -0.00078688354 -385.113 0 4400 -385.113 -385.113 -9.6573451e-06 -8.6883469e-06 -2.0718366e-06 -1.8211852e-05 -385.113 0 4500 -385.113 -385.113 2.2739569e-07 3.3924576e-07 2.8709308e-07 5.5848238e-08 -385.113 0 4537 -385.113 -385.113 4.8236716e-08 6.1963539e-08 3.9712186e-08 4.3034422e-08 -385.113 0 Loop time of 0.877046 on 1 procs for 793 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 = -385.112401912 -385.113004259 -385.113004259 Force two-norm initial, final = 0.407765 6.93643e-11 Force max component initial, final = 0.365515 4.77473e-11 Final line search alpha, max atom move = 1 4.77473e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75619 | 0.75619 | 0.75619 | 0.0 | 86.22 Neigh | 0.019708 | 0.019708 | 0.019708 | 0.0 | 2.25 Comm | 0.023834 | 0.023834 | 0.023834 | 0.0 | 2.72 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.0072138 | 0.0072138 | 0.0072138 | 0.0 | 0.82 Other | | 0.06994 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22526 ave 22526 max 22526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22526 Ave neighs/atom = 194.19 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 : 4537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4537 -384.96677 -384.96677 788.8671 -1059.5771 1544.2431 1881.9353 -384.96677 0 4600 -384.9864 -384.9864 19.003576 25.742654 18.140833 13.127241 -384.9864 0 4700 -384.98674 -384.98674 7.1537022 14.394356 -16.438206 23.504956 -384.98674 0 4800 -384.98675 -384.98675 -2.8916176 -2.269492 -3.6553035 -2.7500574 -384.98675 0 4900 -384.98675 -384.98675 -0.030113924 -0.27415183 0.37598084 -0.19217078 -384.98675 0 5000 -384.98675 -384.98675 -0.033240728 -0.081520636 -0.014871065 -0.0033304829 -384.98675 0 5100 -384.98675 -384.98675 8.8030377e-05 0.0016524036 -0.002199546 0.00081123349 -384.98675 0 5200 -384.98675 -384.98675 0.0015192001 0.0022151226 0.00082584494 0.0015166327 -384.98675 0 5300 -384.98675 -384.98675 -4.2564843e-07 1.0283825e-06 -3.6529636e-08 -2.2687982e-06 -384.98675 0 5374 -384.98675 -384.98675 1.5632487e-08 2.5917888e-08 5.3319365e-08 -3.233979e-08 -384.98675 0 Loop time of 1.5224 on 1 procs for 837 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.966770845 -384.986748117 -384.986748117 Force two-norm initial, final = 2.10376 6.28017e-11 Force max component initial, final = 1.45022 4.10743e-11 Final line search alpha, max atom move = 1 4.10743e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2547 | 1.2547 | 1.2547 | 0.0 | 82.42 Neigh | 0.062716 | 0.062716 | 0.062716 | 0.0 | 4.12 Comm | 0.042072 | 0.042072 | 0.042072 | 0.0 | 2.76 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.06 Other | | 0.1619 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 108 Dangerous builds = 63 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5374 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5374 -384.98667 -384.98667 0.60804348 0.34455477 0.4378159 1.0417598 -384.98667 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: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5374 -384.98667 -384.98667 0.60804348 0.34455477 0.4378159 1.0417598 -384.98667 0 5400 -384.98667 -384.98667 0.12583865 0.1642925 0.064710701 0.14851274 -384.98667 0 5500 -384.98667 -384.98667 0.014936641 0.017626694 0.0040916332 0.023091597 -384.98667 0 5600 -384.98667 -384.98667 0.014821416 0.0081865951 -0.0012773504 0.037555003 -384.98667 0 5700 -384.98667 -384.98667 0.0026354346 -0.002199857 -0.0034027691 0.01350893 -384.98667 0 5775 -384.98667 -384.98667 0.00015900727 -0.004225485 -0.0013862589 0.0060887657 -384.98667 0 Loop time of 0.612376 on 1 procs for 401 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 = -384.986674385 -384.986674467 -384.986674467 Force two-norm initial, final = 0.00130228 5.85209e-06 Force max component initial, final = 0.000803379 4.69551e-06 Final line search alpha, max atom move = 1 4.69551e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55861 | 0.55861 | 0.55861 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012615 | 0.012615 | 0.012615 | 0.0 | 2.06 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.08 Other | | 0.0406 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5775 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5775 -384.98666 -384.98666 0.088434879 -0.15480966 0.19749419 0.22262011 -384.98666 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: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5775 -384.98666 -384.98666 0.088434879 -0.15480966 0.19749419 0.22262011 -384.98666 0 5800 -384.98666 -384.98666 0.036401175 -0.0004580825 0.0038862082 0.1057754 -384.98666 0 5900 -384.98666 -384.98666 0.0012133551 -0.059273914 -0.013315019 0.076228998 -384.98666 0 6000 -384.98666 -384.98666 0.027353681 0.019507914 0.024780056 0.037773073 -384.98666 0 6100 -384.98666 -384.98666 -0.00060038555 0.0040401888 0.0016167213 -0.0074580668 -384.98666 0 6200 -384.98666 -384.98666 0.00032408059 0.00028934916 0.00051840245 0.00016449017 -384.98666 0 6300 -384.98666 -384.98666 1.3633362e-06 1.4736872e-06 1.1976252e-06 1.4186961e-06 -384.98666 0 6400 -384.98666 -384.98666 2.2712138e-08 3.9168706e-08 1.2256835e-08 1.6710875e-08 -384.98666 0 6444 -384.98666 -384.98666 6.6190233e-09 4.707112e-09 5.2002753e-09 9.9496827e-09 -384.98666 0 Loop time of 1.08678 on 1 procs for 669 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 = -384.98665934 -384.986659398 -384.986659398 Force two-norm initial, final = 0.000839955 1.21647e-11 Force max component initial, final = 0.000359288 7.67295e-12 Final line search alpha, max atom move = 1 7.67295e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93795 | 0.93795 | 0.93795 | 0.0 | 86.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051004 | 0.051004 | 0.051004 | 0.0 | 4.69 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.07 Other | | 0.09692 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6444 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6444 -384.9867 -384.9867 -0.17312793 -0.078776705 -0.34871244 -0.091894651 -384.9867 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: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6444 -384.9867 -384.9867 -0.17312793 -0.078776705 -0.34871244 -0.091894651 -384.9867 0 6500 -384.9867 -384.9867 0.066553431 -0.082566057 0.12298374 0.15924261 -384.9867 0 6600 -384.9867 -384.9867 0.00019798651 0.0012776587 0.00066463066 -0.0013483298 -384.9867 0 6700 -384.9867 -384.9867 -0.0014897093 -0.0027169351 -0.00071581366 -0.001036379 -384.9867 0 6800 -384.9867 -384.9867 8.0137284e-06 1.3065957e-05 5.6120887e-06 5.3631392e-06 -384.9867 0 6900 -384.9867 -384.9867 -8.4360093e-08 -3.3790801e-08 -1.354863e-07 -8.3803182e-08 -384.9867 0 6939 -384.9867 -384.9867 -8.479785e-09 -8.885514e-09 -1.1613124e-08 -4.9407169e-09 -384.9867 0 Loop time of 0.611906 on 1 procs for 495 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 = -384.986702672 -384.986702738 -384.986702738 Force two-norm initial, final = 0.000894146 1.38103e-11 Force max component initial, final = 0.00041084 8.95576e-12 Final line search alpha, max atom move = 1 8.95576e-12 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54604 | 0.54604 | 0.54604 | 0.0 | 89.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015408 | 0.015408 | 0.015408 | 0.0 | 2.52 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.08 Other | | 0.04978 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6939 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6939 -384.98667 -384.98667 0.21554487 0.19862543 0.21603292 0.23197628 -384.98667 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: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6939 -384.98667 -384.98667 0.21554487 0.19862543 0.21603292 0.23197628 -384.98667 0 7000 -384.98667 -384.98667 0.0008933201 -0.0098298673 0.02580388 -0.013294053 -384.98667 0 7100 -384.98667 -384.98667 0.021718526 0.012297532 0.021700696 0.031157352 -384.98667 0 7170 -384.98667 -384.98667 5.9403582e-05 -0.00025723389 0.00061107514 -0.00017563051 -384.98667 0 Loop time of 0.262882 on 1 procs for 231 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 = -384.986673667 -384.986673688 -384.986673688 Force two-norm initial, final = 0.000544697 5.61834e-07 Force max component initial, final = 0.00023095 4.71246e-07 Final line search alpha, max atom move = 1 4.71246e-07 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23134 | 0.23134 | 0.23134 | 0.0 | 88.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074048 | 0.0074048 | 0.0074048 | 0.0 | 2.82 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.02 Modify | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.10 Other | | 0.02384 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7170 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7170 -384.98666 -384.98666 -0.037913777 -0.12397045 0.13926261 -0.1290335 -384.98666 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: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7170 -384.98666 -384.98666 -0.037913777 -0.12397045 0.13926261 -0.1290335 -384.98666 0 7200 -384.98666 -384.98666 -0.055362945 -0.047334191 -0.077303679 -0.041450964 -384.98666 0 7300 -384.98666 -384.98666 -0.01085171 -0.0041612423 -0.013970901 -0.014422986 -384.98666 0 7400 -384.98666 -384.98666 -1.2730616e-05 3.1425285e-05 -3.1256723e-05 -3.8360409e-05 -384.98666 0 7500 -384.98666 -384.98666 -6.0199833e-07 -7.785588e-07 3.7295424e-06 -4.7569786e-06 -384.98666 0 7600 -384.98666 -384.98666 1.0904819e-08 1.2341566e-08 8.6550744e-09 1.1717816e-08 -384.98666 0 7616 -384.98666 -384.98666 4.5355844e-09 9.2844397e-09 2.1070621e-09 2.2152512e-09 -384.98666 0 Loop time of 0.537847 on 1 procs for 446 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 = -384.986659384 -384.986659398 -384.986659398 Force two-norm initial, final = 0.000429806 1.57585e-11 Force max component initial, final = 0.00018166 7.15994e-12 Final line search alpha, max atom move = 1 7.15994e-12 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4811 | 0.4811 | 0.4811 | 0.0 | 89.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013321 | 0.013321 | 0.013321 | 0.0 | 2.48 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.08 Other | | 0.04288 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7616 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7616 -384.98666 -384.98666 -0.012534308 0.038770418 -0.021119947 -0.055253394 -384.98666 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: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7616 -384.98666 -384.98666 -0.012534308 0.038770418 -0.021119947 -0.055253394 -384.98666 0 7700 -384.98666 -384.98666 -0.060942571 -0.057582487 -0.090556934 -0.034688293 -384.98666 0 7800 -384.98666 -384.98666 0.0020330311 0.0025047421 0.0034814849 0.00011286625 -384.98666 0 7900 -384.98666 -384.98666 -0.00044994491 -0.0020310719 -0.0004940638 0.0011753009 -384.98666 0 8000 -384.98666 -384.98666 -9.7829219e-07 4.9699812e-05 -5.2127715e-05 -5.069734e-07 -384.98666 0 8095 -384.98666 -384.98666 3.2156701e-08 5.2614639e-09 -2.8311988e-08 1.1952063e-07 -384.98666 0 Loop time of 0.549886 on 1 procs for 479 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 = -384.98665964 -384.986659654 -384.986659654 Force two-norm initial, final = 0.00040308 9.5117e-11 Force max component initial, final = 0.000172067 9.21714e-11 Final line search alpha, max atom move = 1 9.21714e-11 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47661 | 0.47661 | 0.47661 | 0.0 | 86.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013732 | 0.013732 | 0.013732 | 0.0 | 2.50 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.08 Other | | 0.05897 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8095 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8095 -384.98666 -384.98666 -0.0087224468 -0.063707483 0.027913934 0.0096262085 -384.98666 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: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8095 -384.98666 -384.98666 -0.0087224468 -0.063707483 0.027913934 0.0096262085 -384.98666 0 8100 -384.98666 -384.98666 -0.023650701 0.00051055793 -0.021086809 -0.05037585 -384.98666 0 8200 -384.98666 -384.98666 -7.3775565e-05 0.00014467334 0.0010104009 -0.001376401 -384.98666 0 8300 -384.98666 -384.98666 -2.4742511e-07 -4.2323554e-06 8.2896209e-07 2.661118e-06 -384.98666 0 8400 -384.98666 -384.98666 -6.5749262e-08 -1.0313401e-07 -2.9990036e-07 2.0578659e-07 -384.98666 0 8443 -384.98666 -384.98666 -5.2485593e-09 -3.5915288e-09 -8.7342194e-09 -3.4199297e-09 -384.98666 0 Loop time of 0.519432 on 1 procs for 348 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.986657736 -384.98665774 -384.98665774 Force two-norm initial, final = 0.000205658 8.57367e-12 Force max component initial, final = 8.67953e-05 6.73562e-12 Final line search alpha, max atom move = 1 6.73562e-12 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47225 | 0.47225 | 0.47225 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010745 | 0.010745 | 0.010745 | 0.0 | 2.07 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.07 Other | | 0.03597 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8443 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8443 -384.98666 -384.98666 0.021366899 0.025670821 -0.0078408938 0.04627077 -384.98666 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: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8443 -384.98666 -384.98666 0.021366899 0.025670821 -0.0078408938 0.04627077 -384.98666 0 8500 -384.98666 -384.98666 0.00093805859 0.0014459199 0.0023001399 -0.00093188404 -384.98666 0 8600 -384.98666 -384.98666 7.5779521e-08 0.0004998563 -0.00035223972 -0.00014738924 -384.98666 0 8700 -384.98666 -384.98666 -1.3619775e-05 6.4623768e-05 -9.6234772e-06 -9.5859616e-05 -384.98666 0 8800 -384.98666 -384.98666 -2.3133963e-07 6.8736315e-06 8.148961e-06 -1.5716611e-05 -384.98666 0 8877 -384.98666 -384.98666 2.314175e-08 3.727543e-09 3.5722817e-08 2.997489e-08 -384.98666 0 Loop time of 0.464548 on 1 procs for 434 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.986659394 -384.986659398 -384.986659398 Force two-norm initial, final = 0.00020544 4.25444e-11 Force max component initial, final = 8.72529e-05 2.75486e-11 Final line search alpha, max atom move = 1 2.75486e-11 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4102 | 0.4102 | 0.4102 | 0.0 | 88.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012854 | 0.012854 | 0.012854 | 0.0 | 2.77 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.09 Other | | 0.04098 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22454 ave 22454 max 22454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22454 Ave neighs/atom = 193.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8877 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8877 -384.98666 -384.98666 -0.016188091 -0.027274101 0.0079985546 -0.029288726 -384.98666 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: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8877 -384.98666 -384.98666 -0.016188091 -0.027274101 0.0079985546 -0.029288726 -384.98666 0 8900 -384.98666 -384.98666 0.0017530858 -0.013750214 0.012645619 0.0063638529 -384.98666 0 9000 -384.98666 -384.98666 5.7073683e-05 0.00095799057 -0.00050780517 -0.00027896435 -384.98666 0 9100 -384.98666 -384.98666 6.4934841e-07 1.9523684e-06 -4.8659173e-07 4.8226851e-07 -384.98666 0 9200 -384.98666 -384.98666 3.7368466e-09 2.2801797e-07 3.6051433e-07 -5.7732177e-07 -384.98666 0 9220 -384.98666 -384.98666 5.299812e-09 1.2331047e-08 2.4461357e-09 1.1222538e-09 -384.98666 0 Loop time of 0.405498 on 1 procs for 343 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 = -384.98665812 -384.986658121 -384.986658121 Force two-norm initial, final = 0.000102975 1.49503e-11 Force max component initial, final = 4.25373e-05 9.50941e-12 Final line search alpha, max atom move = 1 9.50941e-12 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35627 | 0.35627 | 0.35627 | 0.0 | 87.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011325 | 0.011325 | 0.011325 | 0.0 | 2.79 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.11 Other | | 0.03736 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9220 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9220 -384.98666 -384.98666 -0.0051917559 0.0015603422 -0.00046828054 -0.016667329 -384.98666 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: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9220 -384.98666 -384.98666 -0.0051917559 0.0015603422 -0.00046828054 -0.016667329 -384.98666 0 9300 -384.98666 -384.98666 0.00058704449 -0.00011578249 0.0013259323 0.00055098364 -384.98666 0 9400 -384.98666 -384.98666 1.0348866e-06 -3.621624e-06 8.9099356e-06 -2.1836518e-06 -384.98666 0 9500 -384.98666 -384.98666 3.0622002e-08 -8.2943649e-08 4.892366e-07 -3.1442694e-07 -384.98666 0 9600 -384.98666 -384.98666 -4.2964874e-09 -8.552224e-09 -1.7142538e-09 -2.6229844e-09 -384.98666 0 9615 -384.98666 -384.98666 4.2452557e-09 6.8358985e-09 3.0637634e-09 2.8361053e-09 -384.98666 0 Loop time of 0.561139 on 1 procs for 395 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 = -384.986657739 -384.98665774 -384.98665774 Force two-norm initial, final = 0.000104167 9.08045e-12 Force max component initial, final = 4.48028e-05 5.27168e-12 Final line search alpha, max atom move = 1 5.27168e-12 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49439 | 0.49439 | 0.49439 | 0.0 | 88.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024974 | 0.024974 | 0.024974 | 0.0 | 4.45 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.08 Other | | 0.04123 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9615 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9615 -384.98666 -384.98666 0.0010920178 0.021265973 -0.0079442245 -0.010045695 -384.98666 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: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9615 -384.98666 -384.98666 0.0010920178 0.021265973 -0.0079442245 -0.010045695 -384.98666 0 9700 -384.98666 -384.98666 -0.00034291182 -0.002172792 -0.00051771308 0.0016617696 -384.98666 0 9800 -384.98666 -384.98666 -3.2578139e-05 -4.1693448e-05 -3.0821694e-06 -5.2958801e-05 -384.98666 0 9900 -384.98666 -384.98666 -1.6176924e-07 -1.3117082e-07 -2.4769709e-07 -1.0643981e-07 -384.98666 0 9941 -384.98666 -384.98666 8.1485951e-12 -3.6807567e-10 5.6866881e-09 -5.2941666e-09 -384.98666 0 Loop time of 0.521386 on 1 procs for 326 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 = -384.986658247 -384.986658248 -384.986658248 Force two-norm initial, final = 0.000103483 6.75732e-12 Force max component initial, final = 4.43961e-05 4.38544e-12 Final line search alpha, max atom move = 1 4.38544e-12 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46581 | 0.46581 | 0.46581 | 0.0 | 89.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022254 | 0.022254 | 0.022254 | 0.0 | 4.27 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.01 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.07 Other | | 0.03288 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9941 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9941 -384.98666 -384.98666 -0.0036485023 -0.01663365 0.0039877922 0.0017003513 -384.98666 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: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9941 -384.98666 -384.98666 -0.0036485023 -0.01663365 0.0039877922 0.0017003513 -384.98666 0 9988 -384.98666 -384.98666 0.0064238227 0.0054761133 0.00904191 0.0047534449 -384.98666 0 Loop time of 0.0855992 on 1 procs for 47 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 = -384.986657882 -384.986657882 -384.986657882 Force two-norm initial, final = 5.17833e-05 9.04718e-06 Force max component initial, final = 2.17191e-05 6.9729e-06 Final line search alpha, max atom move = 1 6.9729e-06 Iterations, force evaluations = 47 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068274 | 0.068274 | 0.068274 | 0.0 | 79.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012617 | 0.0012617 | 0.0012617 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.06 Other | | 0.01602 | | | 18.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9988 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9988 -384.98666 -384.98666 0.0089168333 0.00080307141 0.012922472 0.013024957 -384.98666 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: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9988 -384.98666 -384.98666 0.0089168333 0.00080307141 0.012922472 0.013024957 -384.98666 0 10000 -384.98666 -384.98666 -0.0001248097 -0.0035788757 -0.0011866933 0.00439114 -384.98666 0 10100 -384.98666 -384.98666 -1.2838039e-06 1.0761253e-05 -2.2286727e-05 7.6740618e-06 -384.98666 0 10200 -384.98666 -384.98666 1.7512972e-07 -8.1408835e-08 -4.7060482e-08 6.5385847e-07 -384.98666 0 10279 -384.98666 -384.98666 -2.2036628e-09 -2.0126504e-09 -6.1685298e-09 1.5701918e-09 -384.98666 0 Loop time of 0.364202 on 1 procs for 291 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.98665774 -384.98665774 -384.98665774 Force two-norm initial, final = 5.37396e-05 9.63628e-12 Force max component initial, final = 2.27697e-05 4.75702e-12 Final line search alpha, max atom move = 1 4.75702e-12 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30325 | 0.30325 | 0.30325 | 0.0 | 83.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023586 | 0.023586 | 0.023586 | 0.0 | 6.48 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.01 Modify | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.07 Other | | 0.03707 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10279 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10279 -384.98666 -384.98666 0.0018097778 -0.0030363006 0.0009320145 0.0075336197 -384.98666 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: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10279 -384.98666 -384.98666 0.0018097778 -0.0030363006 0.0009320145 0.0075336197 -384.98666 0 10300 -384.98666 -384.98666 -0.0021841841 -0.00082744162 -0.0059056779 0.00018056731 -384.98666 0 10351 -384.98666 -384.98666 0.0014154109 0.00060846912 0.0013263982 0.0023113655 -384.98666 0 Loop time of 0.0818329 on 1 procs for 72 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 = -384.986657819 -384.986657819 -384.986657819 Force two-norm initial, final = 5.23482e-05 2.63443e-06 Force max component initial, final = 2.23794e-05 1.78247e-06 Final line search alpha, max atom move = 1 1.78247e-06 Iterations, force evaluations = 72 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072196 | 0.072196 | 0.072196 | 0.0 | 88.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022538 | 0.0022538 | 0.0022538 | 0.0 | 2.75 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.10 Other | | 0.007284 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10351 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10351 -384.98666 -384.98666 0.00091397944 0.0024975396 0.0014503474 -0.0012059487 -384.98666 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: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10351 -384.98666 -384.98666 0.00091397944 0.0024975396 0.0014503474 -0.0012059487 -384.98666 0 10400 -384.98666 -384.98666 -3.5420886e-05 -0.0007170518 0.00084742626 -0.00023663711 -384.98666 0 10500 -384.98666 -384.98666 5.4154844e-05 3.6403292e-05 6.138132e-05 6.4679919e-05 -384.98666 0 10600 -384.98666 -384.98666 -2.3736711e-08 -1.5398511e-07 6.2854239e-08 1.9920732e-08 -384.98666 0 10683 -384.98666 -384.98666 -1.5109644e-08 -1.6280408e-08 -1.1922485e-08 -1.7126038e-08 -384.98666 0 Loop time of 0.483046 on 1 procs for 332 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 = -384.986657752 -384.986657752 -384.986657752 Force two-norm initial, final = 2.60734e-05 2.04826e-11 Force max component initial, final = 1.12173e-05 1.32072e-11 Final line search alpha, max atom move = 1 1.32072e-11 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44411 | 0.44411 | 0.44411 | 0.0 | 91.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009444 | 0.009444 | 0.009444 | 0.0 | 1.96 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.01 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.06 Other | | 0.02911 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10683 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10683 -384.98666 -384.98666 -0.0013715354 0.0010816488 -0.0010969314 -0.0040993237 -384.98666 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: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10683 -384.98666 -384.98666 -0.0013715354 0.0010816488 -0.0010969314 -0.0040993237 -384.98666 0 10700 -384.98666 -384.98666 -0.00018953595 -0.00028482549 0.00016697493 -0.0004507573 -384.98666 0 10800 -384.98666 -384.98666 2.3246872e-05 -4.7777573e-05 8.3804423e-06 0.00010913775 -384.98666 0 10900 -384.98666 -384.98666 4.550398e-09 2.2058036e-07 1.000417e-08 -2.1693334e-07 -384.98666 0 10972 -384.98666 -384.98666 3.7688483e-09 7.0307809e-09 6.2318834e-09 -1.9561193e-09 -384.98666 0 Loop time of 0.470219 on 1 procs for 289 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 = -384.98665774 -384.98665774 -384.98665774 Force two-norm initial, final = 2.6222e-05 1.0654e-11 Force max component initial, final = 1.12698e-05 5.42197e-12 Final line search alpha, max atom move = 1 5.42197e-12 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42486 | 0.42486 | 0.42486 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079823 | 0.0079823 | 0.0079823 | 0.0 | 1.70 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.06 Other | | 0.03702 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10972 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10972 -384.98666 -384.98666 -0.0018640307 0.001213261 -0.0021654877 -0.0046398653 -384.98666 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: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10972 -384.98666 -384.98666 -0.0018640307 0.001213261 -0.0021654877 -0.0046398653 -384.98666 0 11000 -384.98666 -384.98666 -6.5869315e-05 -0.00030335424 7.1054477e-05 3.4691815e-05 -384.98666 0 11100 -384.98666 -384.98666 -2.5302039e-05 -2.0720831e-05 -1.7522306e-05 -3.766298e-05 -384.98666 0 11200 -384.98666 -384.98666 -1.4159153e-07 -6.1640851e-07 -1.9993642e-07 3.9157034e-07 -384.98666 0 11265 -384.98666 -384.98666 1.3984274e-09 3.9715468e-09 5.226549e-09 -5.0028137e-09 -384.98666 0 Loop time of 0.413667 on 1 procs for 293 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.986657783 -384.986657783 -384.986657783 Force two-norm initial, final = 2.62986e-05 1.43608e-11 Force max component initial, final = 1.1407e-05 4.03059e-12 Final line search alpha, max atom move = 1 4.03059e-12 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37711 | 0.37711 | 0.37711 | 0.0 | 91.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085855 | 0.0085855 | 0.0085855 | 0.0 | 2.08 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.07 Other | | 0.02763 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11265 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11265 -384.98666 -384.98666 0.0010285178 -0.00058740045 0.0012041831 0.0024687707 -384.98666 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: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11265 -384.98666 -384.98666 0.0010285178 -0.00058740045 0.0012041831 0.0024687707 -384.98666 0 11300 -384.98666 -384.98666 -5.486803e-05 -0.00011125218 -6.3863983e-05 1.0512076e-05 -384.98666 0 11400 -384.98666 -384.98666 2.574927e-07 5.3667548e-07 -3.523815e-07 5.8818413e-07 -384.98666 0 11432 -384.98666 -384.98666 1.7891501e-07 1.3650577e-07 2.2940832e-07 1.7083094e-07 -384.98666 0 Loop time of 0.168161 on 1 procs for 167 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 = -384.986657755 -384.986657755 -384.986657755 Force two-norm initial, final = 1.31906e-05 2.64221e-10 Force max component initial, final = 5.73889e-06 1.76914e-10 Final line search alpha, max atom move = 1 1.76914e-10 Iterations, force evaluations = 167 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1489 | 0.1489 | 0.1489 | 0.0 | 88.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046215 | 0.0046215 | 0.0046215 | 0.0 | 2.75 Output | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.02 Modify | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.10 Other | | 0.01443 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11432 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11432 -384.98666 -384.98666 0.00081687809 -0.00064895852 0.00095142537 0.0021481674 -384.98666 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: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11432 -384.98666 -384.98666 0.00081687809 -0.00064895852 0.00095142537 0.0021481674 -384.98666 0 11500 -384.98666 -384.98666 -1.7399347e-07 -0.00020562309 0.00028136796 -7.6266856e-05 -384.98666 0 11600 -384.98666 -384.98666 3.3638108e-09 1.1337947e-08 -6.6414457e-09 5.394931e-09 -384.98666 0 11697 -384.98666 -384.98666 -2.1296481e-10 1.2918381e-09 -1.0585564e-09 -8.7217616e-10 -384.98666 0 Loop time of 0.273754 on 1 procs for 265 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 = -384.98665774 -384.98665774 -384.98665774 Force two-norm initial, final = 1.31059e-05 1.94051e-12 Force max component initial, final = 5.66535e-06 9.96234e-13 Final line search alpha, max atom move = 1 9.96234e-13 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2421 | 0.2421 | 0.2421 | 0.0 | 88.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007576 | 0.007576 | 0.007576 | 0.0 | 2.77 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.09 Other | | 0.02379 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11697 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11697 -384.98666 -384.98666 0.00082435501 -0.0003673972 0.00069819803 0.0021422642 -384.98666 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: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11697 -384.98666 -384.98666 0.00082435501 -0.0003673972 0.00069819803 0.0021422642 -384.98666 0 11700 -384.98666 -384.98666 -6.6492144e-05 0.0034348967 -0.0063600642 0.0027256911 -384.98666 0 11800 -384.98666 -384.98666 1.0007387e-06 1.43696e-06 6.8485765e-07 8.8039842e-07 -384.98666 0 11900 -384.98666 -384.98666 5.7722078e-09 5.1149042e-09 6.109963e-09 6.0917563e-09 -384.98666 0 11913 -384.98666 -384.98666 -1.0371951e-08 -1.3778838e-08 -8.1128306e-09 -9.2241835e-09 -384.98666 0 Loop time of 0.201681 on 1 procs for 216 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -384.986657739 -384.986657739 -384.986657739 Force two-norm initial, final = 1.31124e-05 1.46846e-11 Force max component initial, final = 5.65047e-06 1.06259e-11 Final line search alpha, max atom move = 1 1.06259e-11 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17932 | 0.17932 | 0.17932 | 0.0 | 88.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055244 | 0.0055244 | 0.0055244 | 0.0 | 2.74 Output | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.02 Modify | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.08 Other | | 0.01662 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22462 ave 22462 max 22462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22462 Ave neighs/atom = 193.638 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:15 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 ***********************************************************